ABINIT 8.10.2 Give name for formatted input file: ab.in Give name for formatted output file: ab.out Give root name for generic input files: abi Give root name for generic output files: abo Give root name for generic temporary files: tmp .Version 8.10.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu6.3 computer) .Copyright (C) 1998-2018 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Mon 8 Apr 2019. - ( at 22h44 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 8.10.2 Build target : x86_64_linux_gnu6.3 Build date : 20190203 === Compiler Suite === C compiler : gnu6.3 C++ compiler : gnu6.3 Fortran compiler : gnu6.3 CFLAGS : -g -O3 -mtune=native -march=native CXXFLAGS : -g -O3 -mtune=native -march=native FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : basic Optimization level : aggressive Architecture : intel_xeon === Multicore === Parallel build : yes Parallel I/O : yes openMP support : no GPU support : no === Connectors / Fallbacks === Connectors on : yes Fallbacks on : yes DFT flavor : libxc FFT flavor : fftw3-mpi LINALG flavor : netlib MATH flavor : none TIMER flavor : abinit TRIO flavor : none === Experimental features === Bindings : @enable_bindings@ Exports : no GW double-precision : no ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O3 -mtune=native -march=native -funroll-loops -faggressive-function-elimination Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT HAVE_FFT_FFTW3 HAVE_FFT_FFTW3_MPI HAVE_FFT_FFTW3_THREADS HAVE_FFT_MPI HAVE_FFT_SERIAL HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_MPI HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2 HAVE_MPI2_INPLACE HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_OS_LINUX HAVE_TIMER_ABINIT USE_MACROAVE ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> ab.in - output file -> ab.out - root for input files -> abi - root for output files -> abo -instrng: 115 lines of input have been read from file ab.in Please give name of formatted atomic psp file iofn2 : for atom type 1, psp file is w.paw.xml Please give name of formatted atomic psp file iofn2 : for atom type 2, psp file is s.paw.xml - inpspheads : Reading pseudopotential header in XML form from w.paw.xml - inpspheads : Reading pseudopotential header in XML form from s.paw.xml inpspheads: deduce mpsang = 3, n1xccc = 1. invars1 : treat image number: 1 symlatt : the Bravais lattice is hP (primitive hexagonal) xred is defined in input file ingeo: takes atomic coordinates from input array xred symlatt : the Bravais lattice is hP (primitive hexagonal) symlatt : the Bravais lattice is hP (primitive hexagonal) --- !COMMENT src_file: m_symfind.F90 src_line: 815 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 6, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. Start deforming the primitive vector set. ... symlatt : the Bravais lattice is oC (one-face-centered orthorhombic) --- !COMMENT src_file: m_symfind.F90 src_line: 824 message: | The Bravais lattice determined from modified primitive vectors, bravais(1)= 3, has a lower symmetry than before, but is still more symmetric than the real one, iholohedry= 1 obtained by taking into account the atomic positions. ... symlatt : the Bravais lattice is aP (primitive triclinic) symspgr : spgroup= 1 P1 (=C1^1) ingeo: angdeg(1:3)= 90.00000000 90.00000000 120.00000000 invars2: read the value of fband= 0.00000000E+00 from input file. chkneu : initialized the occupation numbers for occopt= 1, spin-unpolarized or antiferromagnetic case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 npfft, npband, npspinor and npkpt: 1 1 1 13 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=1 and mkmem = 13, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=1 and mkqmem = 13, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=1 and mk1mem = 13, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. getng is called for the coarse grid: For input ecut= 1.837466E+01 best grid ngfft= 48 48 300 max ecut= 1.932595E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 48 48 300 Augmented FFT divisions ................... 49 49 300 FFT algorithm ............................. 312 FFT cache size ............................ 32384 getmpw: optimal value of mpw= 35312 getng is called for the fine grid: Using supplied coarse mesh as initial guess. For input ecut= 2.572453E+01 best grid ngfft= 60 60 360 max ecut= 2.782937E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 60 60 360 Augmented FFT divisions ................... 61 61 360 FFT algorithm ............................. 312 FFT cache size ............................ 32384 DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic) getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 300 mpssoang = 3 mqgrid = 17306 natom = 24 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 104 mffmem = 1 mkmem = 1 mpw = 35312 nfft = 691200 nkpt = 13 Pmy_natom= 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 360 nfftf = 1296000 ================================================================================ P This job should need less than 611.611 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 728.484 Mbytes ; DEN or POT disk file : 9.890 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 105.4708 MBytes. memana : allocated an array of 105.471 Mbytes, for testing purposes. memana: allocated 611.611Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 1.83850000E+02 3.20660000E+01 berryopt 4 ecut 1.83746627E+01 Hartree ecutsm 5.00000000E-01 Hartree efield 0.00000000E+00 0.00000000E+00 5.00000000E-04 - fftalg 312 fftcache 32384 irdden 1 irdwfk 1 istwfk 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc 11 jdtset 4 kpt 1.00000000E-01 1.00000000E-01 5.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 5.00000000E-01 1.00000000E-01 5.00000000E-01 -3.00000000E-01 1.00000000E-01 5.00000000E-01 -1.00000000E-01 1.00000000E-01 5.00000000E-01 1.00000000E-01 3.00000000E-01 5.00000000E-01 3.00000000E-01 3.00000000E-01 5.00000000E-01 5.00000000E-01 3.00000000E-01 5.00000000E-01 -3.00000000E-01 3.00000000E-01 5.00000000E-01 -1.00000000E-01 3.00000000E-01 5.00000000E-01 1.00000000E-01 5.00000000E-01 5.00000000E-01 3.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 5 0 0 0 5 0 0 0 1 kptrlen 5.97234168E+01 P mkmem 1 natom 24 nband 104 ndtset 1 ngfft 48 48 300 ngfftdg 60 60 360 nkpt 13 npulayit 9 nstep 1000 nsym 1 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 pawecutdg 2.57245278E+01 Hartree rprim 1.1944683354E+01 0.0000000000E+00 0.0000000000E+00 -5.9723416772E+00 1.0344399225E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.5797647904E+01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 1 symmorphi 0 toldfe 1.00000000E-10 Hartree typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 useylm 1 vdw_tol_3bt 1.00000000E-10 vdw_xc 7 wfoptalg 114 wtk 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.04000 xangst -1.5802114483E-11 1.8246734355E+00 3.7048044602E+01 3.1604270975E+00 1.8246734355E+00 3.7048044602E+01 -1.5802135488E+00 4.5616835887E+00 3.7048044602E+01 1.5802135487E+00 4.5616835887E+00 3.7048044602E+01 1.5802135488E+00 9.1233671773E-01 3.0623431334E+00 4.7406406462E+00 9.1233671773E-01 3.0623431334E+00 1.5801996982E-11 3.6493468709E+00 3.0623431334E+00 3.1604270975E+00 3.6493468709E+00 3.0623431334E+00 1.6474922469E-03 1.8246734355E+00 1.4974307728E+00 3.1604270975E+00 1.8246734355E+00 1.4869762438E+00 -1.5802135488E+00 4.5616835887E+00 1.4869762438E+00 1.5802135487E+00 4.5616835887E+00 1.4869762438E+00 1.5802135488E+00 9.1233671773E-01 3.8623411492E+01 4.7406406462E+00 9.1233671773E-01 3.8623411492E+01 1.5801996982E-11 3.6493468709E+00 3.8623411492E+01 3.1604270975E+00 3.6493468709E+00 3.8623411492E+01 1.5802135488E+00 9.1233671773E-01 3.5471076390E+01 4.7406406462E+00 9.1233671773E-01 3.5471076390E+01 1.5801996982E-11 3.6493468709E+00 3.5471076390E+01 3.1604270975E+00 3.6493468709E+00 3.5471076390E+01 -1.5802114483E-11 1.8246734355E+00 4.6393113459E+00 3.1604270975E+00 1.8246734355E+00 4.6393113459E+00 -1.5802135488E+00 4.5616835887E+00 4.6393113459E+00 1.5802135487E+00 4.5616835887E+00 4.6393113459E+00 xcart -2.9861668693E-11 3.4481330750E+00 7.0010658057E+01 5.9723416772E+00 3.4481330750E+00 7.0010658057E+01 -2.9861708386E+00 8.6203326875E+00 7.0010658057E+01 2.9861708386E+00 8.6203326875E+00 7.0010658057E+01 2.9861708386E+00 1.7240665375E+00 5.7869898471E+00 8.9585125158E+00 1.7240665375E+00 5.7869898471E+00 2.9861446649E-11 6.8962661500E+00 5.7869898471E+00 5.9723416772E+00 6.8962661500E+00 5.7869898471E+00 3.1133091526E-03 3.4481330750E+00 2.8297340636E+00 5.9723416772E+00 3.4481330750E+00 2.8099778670E+00 -2.9861708386E+00 8.6203326875E+00 2.8099778670E+00 2.9861708386E+00 8.6203326875E+00 2.8099778670E+00 2.9861708386E+00 1.7240665375E+00 7.2987670037E+01 8.9585125158E+00 1.7240665375E+00 7.2987670037E+01 2.9861446649E-11 6.8962661500E+00 7.2987670037E+01 5.9723416772E+00 6.8962661500E+00 7.2987670037E+01 2.9861708386E+00 1.7240665375E+00 6.7030620015E+01 8.9585125158E+00 1.7240665375E+00 6.7030620015E+01 2.9861446649E-11 6.8962661500E+00 6.7030620015E+01 5.9723416772E+00 6.8962661500E+00 6.7030620015E+01 -2.9861668693E-11 3.4481330750E+00 8.7670278890E+00 5.9723416772E+00 3.4481330750E+00 8.7670278890E+00 -2.9861708386E+00 8.6203326875E+00 8.7670278890E+00 2.9861708386E+00 8.6203326875E+00 8.7670278890E+00 xred 1.6666666666E-01 3.3333333333E-01 9.2365211841E-01 6.6666666666E-01 3.3333333333E-01 9.2365211841E-01 1.6666666667E-01 8.3333333333E-01 9.2365211841E-01 6.6666666666E-01 8.3333333333E-01 9.2365211841E-01 3.3333333333E-01 1.6666666666E-01 7.6347881592E-02 8.3333333333E-01 1.6666666666E-01 7.6347881592E-02 3.3333333333E-01 6.6666666666E-01 7.6347881592E-02 8.3333333333E-01 6.6666666666E-01 7.6347881592E-02 1.6692731059E-01 3.3333333333E-01 3.7332742399E-02 6.6666666666E-01 3.3333333333E-01 3.7072098471E-02 1.6666666667E-01 8.3333333333E-01 3.7072098471E-02 6.6666666666E-01 8.3333333333E-01 3.7072098471E-02 3.3333333333E-01 1.6666666666E-01 9.6292790153E-01 8.3333333333E-01 1.6666666666E-01 9.6292790153E-01 3.3333333333E-01 6.6666666666E-01 9.6292790153E-01 8.3333333333E-01 6.6666666666E-01 9.6292790153E-01 3.3333333333E-01 1.6666666666E-01 8.8433641239E-01 8.3333333333E-01 1.6666666666E-01 8.8433641239E-01 3.3333333333E-01 6.6666666666E-01 8.8433641239E-01 8.3333333333E-01 6.6666666666E-01 8.8433641239E-01 1.6666666666E-01 3.3333333333E-01 1.1566358761E-01 6.6666666666E-01 3.3333333333E-01 1.1566358761E-01 1.6666666667E-01 8.3333333333E-01 1.1566358761E-01 6.6666666666E-01 8.3333333333E-01 1.1566358761E-01 znucl 74.00000 16.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 4. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-15 Smallest positive number: 0.22250739-307 Largest representable number: 0.17976931+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 2147483647 xmpi_bsize_ch .............. 1 xmpi_bsize_int ............. 4 xmpi_bsize_sp .............. 4 xmpi_bsize_dp .............. 8 xmpi_bsize_spc ............. 8 xmpi_bsize_dpc ............. 16 xmpio_bsize_frm ............ 4 xmpi_address_kind .......... 8 xmpi_offset_kind ........... 8 MPI_WTICK .................. 1.0000000000000001E-009 ================================================================================ == DATASET 4 ================================================================== - nproc = 13 --- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode ... getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) --- !WARNING src_file: m_fftw3.F90 src_line: 2637 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... --- !WARNING src_file: m_fftw3.F90 src_line: 2556 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... Unit cell volume ucvol= 9.3656008E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 300 ecut(hartree)= 18.375 => boxcut(ratio)= 2.05112 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 360 ecut(hartree)= 25.725 => boxcut(ratio)= 2.08021 kpgio: loop on k-points done in parallel - pspini: atom type 1 psp file is w.paw.xml - pspatm: opening atomic psp file w.paw.xml - pspatm : Reading pseudopotential header in XML form from w.paw.xml --- !WARNING src_file: m_pspini.F90 src_line: 1088 message: | Pseudopotential file pspxc= -101130, not equal to input ixc= 11. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action: check psp design or input file. Assume experienced user. Execution will continue. ... Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.41000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 971 , AA= 0.19312E-03 BB= 0.14291E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 2.11911544 mmax= 971 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 809 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential beta integral value: -0.728976E+02 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is s.paw.xml - pspatm: opening atomic psp file s.paw.xml - pspatm : Reading pseudopotential header in XML form from s.paw.xml --- !WARNING src_file: m_pspini.F90 src_line: 1088 message: | Pseudopotential file pspxc= -101130, not equal to input ixc= 11. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action: check psp design or input file. Assume experienced user. Execution will continue. ... Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.91526572 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1400 , AA= 0.53252E-03 BB= 0.85203E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60139517 mmax= 1400 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1237 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential beta integral value: -0.672555E+01 pspatm: atomic psp has been read and splines computed 8.63774129E+04 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== PAW calculation Number of pseudopotentials .. 2 Number of types of atoms .. 2 Scalar calculation (no spin-orbit term) Nonlocal part applied using real spherical harmonics Max number of non-local projectors over l and type 2 Highest angular momentum +1 ....... 3 Max number of (l,n) components .. 6 Max number of (l,m,n) components .. 18 Pseudo-Core Charge Info: Number of radial points for pseudo-core charge .. 1 XC core-correction treatment (optnlxccc) ........ 1 Radius for pseudo-core charge for each type ..... - Atom type 1 has pseudo-core radius .. ******* - Atom type 2 has pseudo-core radius .. 80.0000 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 14627 Number of q-points for vlspl ................... 17306 vloc is computed in Reciprocal Space XC functional for type 1 is -101130 XC functional for type 2 is -101130 inwffil: examining the header of disk file abi_DS4_WFK ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 8.10.2 | ABINIT code version 8.10.2 . date 20190408 bantot 1352 natom 24 | date 20190408 bantot 1391 natom 24 nkpt 13 nsym 1 ngfft 60, 60, 360 | nkpt 13 nsym 1 ngfft 60, 60, 360 ntypat 2 ecut_eff 18.3746627 | ntypat 2 ecut_eff 18.3746627 usepaw 1 | usepaw 1 usewvl 0 | usewvl 0 rprimd: | rprimd: 11.9446834 0.0000000 0.0000000 | 11.9446834 0.0000000 0.0000000 -5.9723417 10.3443992 0.0000000 | -5.9723417 10.3443992 0.0000000 0.0000000 0.0000000 75.7976479 | 0.0000000 0.0000000 75.7976479 PAW: ecutdg 25.724528 | PAW: ecutdg 25.724528 nband: | nband: 104 104 104 104 104 104 104 104 104 | 107 107 107 107 107 107 107 107 107 104 104 104 104 | 107 107 107 107 --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num1 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num2 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num3 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num4 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num5 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num6 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num7 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num8 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num9 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num10 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num11 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num12 input nband=104 not equal disk file nband=107 ... --- !WARNING src_file: m_hdr.F90 src_line: 4161 message: | kpt num13 input nband=104 not equal disk file nband=107 ... symafm: | symafm: 1 | 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 typat: | typat: 1 1 1 1 1 1 1 1 2 2 2 2 | 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 kpt: | kpt: 0.1000000 0.1000000 0.5000000 | 0.1000000 0.1000000 0.5000000 0.3000000 0.1000000 0.5000000 | 0.3000000 0.1000000 0.5000000 0.5000000 0.1000000 0.5000000 | 0.5000000 0.1000000 0.5000000 -0.3000000 0.1000000 0.5000000 | -0.3000000 0.1000000 0.5000000 -0.1000000 0.1000000 0.5000000 | -0.1000000 0.1000000 0.5000000 wtk: | wtk: 0.080 0.080 0.080 0.080 0.080 | 0.080 0.080 0.080 0.080 0.080 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 74.00 16.00 | 74.00 16.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc *** lmn_size 18 | pspso 0 pspxc *** lmn_size 18 pspdat ****** pspcod 17 zion 14.0 | pspdat ****** pspcod 17 zion 14.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc *** lmn_size 8 | pspso 0 pspxc *** lmn_size 8 pspdat ****** pspcod 17 zion 6.0 | pspdat ****** pspcod 17 zion 6.0 xred: | xred: 0.1666667 0.3333333 0.9236521 | 0.1666667 0.3333333 0.9236521 0.6666667 0.3333333 0.9236521 | 0.6666667 0.3333333 0.9236521 0.1666667 0.8333333 0.9236521 | 0.1666667 0.8333333 0.9236521 0.6666667 0.8333333 0.9236521 | 0.6666667 0.8333333 0.9236521 0.3333333 0.1666667 0.0763479 | 0.3333333 0.1666667 0.0763479 0.8333333 0.1666667 0.0763479 | 0.8333333 0.1666667 0.0763479 0.3333333 0.6666667 0.0763479 | 0.3333333 0.6666667 0.0763479 0.8333333 0.6666667 0.0763479 | 0.8333333 0.6666667 0.0763479 0.1669273 0.3333333 0.0373327 | 0.1669273 0.3333333 0.0373327 0.6666667 0.3333333 0.0370721 | 0.6666667 0.3333333 0.0370721 0.1666667 0.8333333 0.0370721 | 0.1666667 0.8333333 0.0370721 0.6666667 0.8333333 0.0370721 | 0.6666667 0.8333333 0.0370721 0.3333333 0.1666667 0.9629279 | 0.3333333 0.1666667 0.9629279 0.8333333 0.1666667 0.9629279 | 0.8333333 0.1666667 0.9629279 0.3333333 0.6666667 0.9629279 | 0.3333333 0.6666667 0.9629279 0.8333333 0.6666667 0.9629279 | 0.8333333 0.6666667 0.9629279 0.3333333 0.1666667 0.8843364 | 0.3333333 0.1666667 0.8843364 0.8333333 0.1666667 0.8843364 | 0.8333333 0.1666667 0.8843364 0.3333333 0.6666667 0.8843364 | 0.3333333 0.6666667 0.8843364 0.8333333 0.6666667 0.8843364 | 0.8333333 0.6666667 0.8843364 0.1666667 0.3333333 0.1156636 | 0.1666667 0.3333333 0.1156636 0.6666667 0.3333333 0.1156636 | 0.6666667 0.3333333 0.1156636 0.1666667 0.8333333 0.1156636 | 0.1666667 0.8333333 0.1156636 0.6666667 0.8333333 0.1156636 | 0.6666667 0.8333333 0.1156636 hdr_check: Wavefunction file is OK for direct restart of calculation ================================================================================ -inwffil : will read wavefunctions from disk file abi_DS4_WFK initwf: disk file gives npw= 35268 nband= 107 for kpt number= 1 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 1 disk file has 107 bands but input file gave nband= 104. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 107 bands have been initialized from disk _setup2: Arith. and geom. avg. npw (full set) are 35227.520 35227.453 About to read data(r) from: abi_DS4_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 8.10.2 | ABINIT code version 8.10.2 . date 20190408 bantot 1352 natom 24 | date 20190408 bantot 1391 natom 24 nkpt 13 nsym 1 ngfft 60, 60, 360 | nkpt 13 nsym 1 ngfft 60, 60, 360 ntypat 2 ecut_eff 18.3746627 | ntypat 2 ecut_eff 18.3746627 usepaw 1 | usepaw 1 usewvl 0 | usewvl 0 rprimd: | rprimd: 11.9446834 0.0000000 0.0000000 | 11.9446834 0.0000000 0.0000000 -5.9723417 10.3443992 0.0000000 | -5.9723417 10.3443992 0.0000000 0.0000000 0.0000000 75.7976479 | 0.0000000 0.0000000 75.7976479 PAW: ecutdg 25.724528 | PAW: ecutdg 25.724528 nband: | nband: 104 104 104 104 104 104 104 104 104 | 107 107 107 107 107 107 107 107 107 104 104 104 104 | 107 107 107 107 symafm: | symafm: 1 | 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 typat: | typat: 1 1 1 1 1 1 1 1 2 2 2 2 | 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 kpt: | kpt: 0.1000000 0.1000000 0.5000000 | 0.1000000 0.1000000 0.5000000 0.3000000 0.1000000 0.5000000 | 0.3000000 0.1000000 0.5000000 0.5000000 0.1000000 0.5000000 | 0.5000000 0.1000000 0.5000000 -0.3000000 0.1000000 0.5000000 | -0.3000000 0.1000000 0.5000000 -0.1000000 0.1000000 0.5000000 | -0.1000000 0.1000000 0.5000000 wtk: | wtk: 0.080 0.080 0.080 0.080 0.080 | 0.080 0.080 0.080 0.080 0.080 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 74.00 16.00 | 74.00 16.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc *** lmn_size 18 | pspso 0 pspxc *** lmn_size 18 pspdat ****** pspcod 17 zion 14.0 | pspdat ****** pspcod 17 zion 14.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc *** lmn_size 8 | pspso 0 pspxc *** lmn_size 8 pspdat ****** pspcod 17 zion 6.0 | pspdat ****** pspcod 17 zion 6.0 xred: | xred: 0.1666667 0.3333333 0.9236521 | 0.1666667 0.3333333 0.9236521 0.6666667 0.3333333 0.9236521 | 0.6666667 0.3333333 0.9236521 0.1666667 0.8333333 0.9236521 | 0.1666667 0.8333333 0.9236521 0.6666667 0.8333333 0.9236521 | 0.6666667 0.8333333 0.9236521 0.3333333 0.1666667 0.0763479 | 0.3333333 0.1666667 0.0763479 0.8333333 0.1666667 0.0763479 | 0.8333333 0.1666667 0.0763479 0.3333333 0.6666667 0.0763479 | 0.3333333 0.6666667 0.0763479 0.8333333 0.6666667 0.0763479 | 0.8333333 0.6666667 0.0763479 0.1669273 0.3333333 0.0373327 | 0.1669273 0.3333333 0.0373327 0.6666667 0.3333333 0.0370721 | 0.6666667 0.3333333 0.0370721 0.1666667 0.8333333 0.0370721 | 0.1666667 0.8333333 0.0370721 0.6666667 0.8333333 0.0370721 | 0.6666667 0.8333333 0.0370721 0.3333333 0.1666667 0.9629279 | 0.3333333 0.1666667 0.9629279 0.8333333 0.1666667 0.9629279 | 0.8333333 0.1666667 0.9629279 0.3333333 0.6666667 0.9629279 | 0.3333333 0.6666667 0.9629279 0.8333333 0.6666667 0.9629279 | 0.8333333 0.6666667 0.9629279 0.3333333 0.1666667 0.8843364 | 0.3333333 0.1666667 0.8843364 0.8333333 0.1666667 0.8843364 | 0.8333333 0.1666667 0.8843364 0.3333333 0.6666667 0.8843364 | 0.3333333 0.6666667 0.8843364 0.8333333 0.6666667 0.8843364 | 0.8333333 0.6666667 0.8843364 0.1666667 0.3333333 0.1156636 | 0.1666667 0.3333333 0.1156636 0.6666667 0.3333333 0.1156636 | 0.6666667 0.3333333 0.1156636 0.1666667 0.8333333 0.1156636 | 0.1666667 0.8333333 0.1156636 0.6666667 0.8333333 0.1156636 | 0.6666667 0.8333333 0.1156636 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ IO operation completed. cpu_time: 0.1 [s], walltime: 0.3 [s] --- !WARNING src_file: m_fftw3.F90 src_line: 2637 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... initberry: Reduced electric field (ebar) red_efieldbar(1:3) = 0.000000000 0.000000000 0.037898824 initberry: for direction 1, nkstr = 5, nstr = 5 initberry: for direction 2, nkstr = 5, nstr = 5 initberry: for direction 3, nkstr = 1, nstr = 25 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 1.03 eV. ================================================================================ nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204785028E-02 2 -0.135974276E-02 3 -0.672491236E-03 4 -0.135974276E-02 5 -0.204785028E-02 total -0.149753546E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497535464E-03 Ionic phase 1.563863565E-03 Total phase 6.632810088E-05 Remapping in [-1,1] 6.632810088E-05 Polarization 7.326004687E-08 (a.u. of charge)/bohr^2 Polarization 4.191556107E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587021581E-03 2 -0.145782149E-03 3 -0.859386560E-03 4 -0.145782149E-03 5 0.587021581E-03 total 0.461846113E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.618461125E-06 Ionic phase -1.953992523E-14 Total phase 4.618461106E-06 Remapping in [-1,1] 4.618461106E-06 Polarization 5.101136208E-09 (a.u. of charge)/bohr^2 Polarization 2.918602914E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144933763E-02 2 -0.155224369E-02 3 -0.159921417E-02 4 -0.149394437E-02 5 -0.143034318E-02 6 -0.155571783E-02 7 -0.167203193E-02 8 -0.162241862E-02 9 -0.151754580E-02 10 -0.149681332E-02 11 -0.160510800E-02 12 -0.162509148E-02 13 -0.160163206E-02 14 -0.162509148E-02 15 -0.160510800E-02 16 -0.149681332E-02 17 -0.151754580E-02 18 -0.162241862E-02 19 -0.167203193E-02 20 -0.155571783E-02 21 -0.143034318E-02 22 -0.149394437E-02 23 -0.159921417E-02 24 -0.155224369E-02 25 -0.144933763E-02 total -0.155365008E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553650085E-03 Ionic phase 1.563863701E-03 Total phase 1.021361651E-05 Remapping in [-1,1] 1.021361651E-05 Polarization 8.266080549E-08 (a.u. of charge)/bohr^2 Polarization 4.729418270E-06 C/m^2 FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 360 ecut(hartree)= 25.725 => boxcut(ratio)= 2.08021 ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 9.93180 (atom 5) ; min(CN) = 3.71227 (atom 18) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. -------------------------------------------------------------- Van der Waals DFT-D3 semi-empirical dispersion potential with Becke-Jonhson (BJ) refined by Grimme et al. J. Comput. Chem. 32, 1456 (2011) --------------------------------------------------------------- Scaling factors: s6 = 1.000, s8 = 0.787 Damping parameters: a1 = 0.429, a2 = 4.441 Cut-off radius = 1.25892E+02 Bohr Number of pairs contributing = 525198 DFT-D3 (no 3-body) energy contribution = -3.27092E-01 Ha --------------------------------------------------------------- 3-Body Term Contribution: Number of shells considered = 13 Additional 3-body contribution = 1.38024356363E-02 Ha Total E (2-body and 3-body) = -3.13289999389E-01Ha ---------------------------------------------------------------- --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389298 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 1 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1 You should try to get npband*bandpp= 52 For information matrix size is 35268 You should try to get npband*bandpp= 52 For information matrix size is 35268 --- !WARNING src_file: m_vtorho.F90 src_line: 1651 message: | For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01_dp. Action: increase slightly the number of bands. ... *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 1 -718.47021737084 -7.185E+02 2.582E-15 4.372E-10 scprqt: = -1.4215891E-01 hartree Simple mixing update: residual square of the potential : 6.1159562956215786E-017 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204785149E-02 2 -0.135974039E-02 3 -0.672483967E-03 4 -0.135974039E-02 5 -0.204785149E-02 total -0.149753355E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497533546E-03 Ionic phase 1.563863565E-03 Total phase 6.633001950E-05 Remapping in [-1,1] 6.633001950E-05 Polarization 7.326216600E-08 (a.u. of charge)/bohr^2 Polarization 4.191677353E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587023884E-03 2 -0.145781216E-03 3 -0.859387712E-03 4 -0.145781216E-03 5 0.587023884E-03 total 0.461952464E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619524645E-06 Ionic phase -1.953992523E-14 Total phase 4.619524625E-06 Remapping in [-1,1] 4.619524625E-06 Polarization 5.102310877E-09 (a.u. of charge)/bohr^2 Polarization 2.919274998E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144949773E-02 2 -0.155240991E-02 3 -0.159938411E-02 4 -0.149410831E-02 5 -0.143049966E-02 6 -0.155588406E-02 7 -0.167220181E-02 8 -0.162258652E-02 9 -0.151771144E-02 10 -0.149697742E-02 11 -0.160527779E-02 12 -0.162525930E-02 13 -0.160180292E-02 14 -0.162525930E-02 15 -0.160527779E-02 16 -0.149697742E-02 17 -0.151771144E-02 18 -0.162258652E-02 19 -0.167220181E-02 20 -0.155588406E-02 21 -0.143049966E-02 22 -0.149410831E-02 23 -0.159938411E-02 24 -0.155240991E-02 25 -0.144949773E-02 total -0.155381596E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553815962E-03 Ionic phase 1.563863701E-03 Total phase 1.004773892E-05 Remapping in [-1,1] 1.004773892E-05 Polarization 8.131832555E-08 (a.u. of charge)/bohr^2 Polarization 4.652608600E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.165004196E-08 5.102310877E-09 8.131832555E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225577891E-05 -5.464632131E-06 7.745581367E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.633001950E-05 4.619524625E-06 1.004773892E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671587676E-06 2.919274998E-07 4.652608600E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389298 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 06:40 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 2 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2 You should try to get npband*bandpp= 52 For information matrix size is 35268 You should try to get npband*bandpp= 52 For information matrix size is 35268 --- !WARNING src_file: m_vtorho.F90 src_line: 1651 message: | For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01_dp. Action: increase slightly the number of bands. ... *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00152 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00152 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 2 -718.47021736446 6.378E-09 3.260E-15 9.154E-11 scprqt: = -1.4215888E-01 hartree Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.656 0.344 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786784E-02 2 -0.135973713E-02 3 -0.672464471E-03 4 -0.135973713E-02 5 -0.204786784E-02 total -0.149753488E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534881E-03 Ionic phase 1.563863565E-03 Total phase 6.632868390E-05 Remapping in [-1,1] 6.632868390E-05 Polarization 7.326069081E-08 (a.u. of charge)/bohr^2 Polarization 4.191592951E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587040732E-03 2 -0.145784876E-03 3 -0.859411349E-03 4 -0.145784876E-03 5 0.587040731E-03 total 0.462007259E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.620072592E-06 Ionic phase -1.953992523E-14 Total phase 4.620072573E-06 Remapping in [-1,1] 4.620072573E-06 Polarization 5.102916090E-09 (a.u. of charge)/bohr^2 Polarization 2.919621269E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144941564E-02 2 -0.155233134E-02 3 -0.159930232E-02 4 -0.149402729E-02 5 -0.143041821E-02 6 -0.155580548E-02 7 -0.167212218E-02 8 -0.162250698E-02 9 -0.151763181E-02 10 -0.149689604E-02 11 -0.160519617E-02 12 -0.162517994E-02 13 -0.160172068E-02 14 -0.162517994E-02 15 -0.160519617E-02 16 -0.149689604E-02 17 -0.151763181E-02 18 -0.162250698E-02 19 -0.167212218E-02 20 -0.155580548E-02 21 -0.143041821E-02 22 -0.149402729E-02 23 -0.159930232E-02 24 -0.155233134E-02 25 -0.144941564E-02 total -0.155373550E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553735499E-03 Ionic phase 1.563863701E-03 Total phase 1.012820191E-05 Remapping in [-1,1] 1.012820191E-05 Polarization 8.196952835E-08 (a.u. of charge)/bohr^2 Polarization 4.689867013E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164798915E-08 5.102916090E-09 8.196952835E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225547077E-05 -5.464399393E-06 7.807608521E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632868390E-05 4.620072573E-06 1.012820191E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671470224E-06 2.919621269E-07 4.689867013E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389298 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 04:19 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 3 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3 You should try to get npband*bandpp= 52 For information matrix size is 35268 --- !WARNING src_file: m_vtorho.F90 src_line: 1651 message: | For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01_dp. Action: increase slightly the number of bands. ... *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00006 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00006 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 3 -718.47021736739 -2.928E-09 3.365E-15 2.181E-11 scprqt: = -1.4215886E-01 hartree Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.887 -0.473E-01 0.160 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786722E-02 2 -0.135973917E-02 3 -0.672466571E-03 4 -0.135973917E-02 5 -0.204786722E-02 total -0.149753587E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497535869E-03 Ionic phase 1.563863565E-03 Total phase 6.632769630E-05 Remapping in [-1,1] 6.632769630E-05 Polarization 7.325960000E-08 (a.u. of charge)/bohr^2 Polarization 4.191530540E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587038118E-03 2 -0.145785762E-03 3 -0.859408118E-03 4 -0.145785762E-03 5 0.587038118E-03 total 0.461931850E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619318496E-06 Ionic phase -1.953992523E-14 Total phase 4.619318477E-06 Remapping in [-1,1] 4.619318477E-06 Polarization 5.102083184E-09 (a.u. of charge)/bohr^2 Polarization 2.919144724E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144941828E-02 2 -0.155233294E-02 3 -0.159930466E-02 4 -0.149403004E-02 5 -0.143042058E-02 6 -0.155580753E-02 7 -0.167212354E-02 8 -0.162250903E-02 9 -0.151763398E-02 10 -0.149689907E-02 11 -0.160519906E-02 12 -0.162518208E-02 13 -0.160172279E-02 14 -0.162518208E-02 15 -0.160519906E-02 16 -0.149689907E-02 17 -0.151763398E-02 18 -0.162250903E-02 19 -0.167212354E-02 20 -0.155580753E-02 21 -0.143042058E-02 22 -0.149403004E-02 23 -0.159930466E-02 24 -0.155233294E-02 25 -0.144941828E-02 total -0.155373777E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553737774E-03 Ionic phase 1.563863701E-03 Total phase 1.012592698E-05 Remapping in [-1,1] 1.012592698E-05 Polarization 8.195111690E-08 (a.u. of charge)/bohr^2 Polarization 4.688813607E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164721046E-08 5.102083184E-09 8.195111690E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225535389E-05 -5.464449223E-06 7.805854828E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632769630E-05 4.619318477E-06 1.012592698E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671425672E-06 2.919144724E-07 4.688813607E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:23 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 4 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4 You should try to get npband*bandpp= 52 For information matrix size is 35268 --- !WARNING src_file: m_vtorho.F90 src_line: 1651 message: | For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01_dp. Action: increase slightly the number of bands. ... *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 4 -718.47021736741 -1.842E-11 8.997E-16 1.574E-11 scprqt: = -1.4215884E-01 hartree Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.852 0.253 -0.212 0.106 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786455E-02 2 -0.135973780E-02 3 -0.672467387E-03 4 -0.135973780E-02 5 -0.204786455E-02 total -0.149753442E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534418E-03 Ionic phase 1.563863565E-03 Total phase 6.632914663E-05 Remapping in [-1,1] 6.632914663E-05 Polarization 7.326120191E-08 (a.u. of charge)/bohr^2 Polarization 4.191622193E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587038643E-03 2 -0.145786223E-03 3 -0.859406956E-03 4 -0.145786223E-03 5 0.587038643E-03 total 0.461957646E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619576461E-06 Ionic phase -1.953992523E-14 Total phase 4.619576441E-06 Remapping in [-1,1] 4.619576441E-06 Polarization 5.102368108E-09 (a.u. of charge)/bohr^2 Polarization 2.919307743E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144941281E-02 2 -0.155232795E-02 3 -0.159929959E-02 4 -0.149402490E-02 5 -0.143041559E-02 6 -0.155580222E-02 7 -0.167211794E-02 8 -0.162250405E-02 9 -0.151762851E-02 10 -0.149689364E-02 11 -0.160519384E-02 12 -0.162517689E-02 13 -0.160171763E-02 14 -0.162517689E-02 15 -0.160519384E-02 16 -0.149689364E-02 17 -0.151762851E-02 18 -0.162250405E-02 19 -0.167211794E-02 20 -0.155580222E-02 21 -0.143041559E-02 22 -0.149402490E-02 23 -0.159929959E-02 24 -0.155232795E-02 25 -0.144941281E-02 total -0.155373254E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553732539E-03 Ionic phase 1.563863701E-03 Total phase 1.013116182E-05 Remapping in [-1,1] 1.013116182E-05 Polarization 8.199348345E-08 (a.u. of charge)/bohr^2 Polarization 4.691237598E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164889569E-08 5.102368108E-09 8.199348345E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225560685E-05 -5.464538662E-06 7.809890247E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632914663E-05 4.619576441E-06 1.013116182E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671522092E-06 2.919307743E-07 4.691237598E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:23 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 5 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5 You should try to get npband*bandpp= 52 For information matrix size is 35268 --- !WARNING src_file: m_vtorho.F90 src_line: 1651 message: | For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01_dp. Action: increase slightly the number of bands. ... *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 5 -718.47021736762 -2.162E-10 2.876E-16 7.125E-12 scprqt: = -1.4215882E-01 hartree Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.816 0.394 -0.291 -0.719E-02 0.878E-01 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786717E-02 2 -0.135973903E-02 3 -0.672466014E-03 4 -0.135973903E-02 5 -0.204786717E-02 total -0.149753568E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497535684E-03 Ionic phase 1.563863565E-03 Total phase 6.632788130E-05 Remapping in [-1,1] 6.632788130E-05 Polarization 7.325980433E-08 (a.u. of charge)/bohr^2 Polarization 4.191542231E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587038438E-03 2 -0.145785883E-03 3 -0.859407430E-03 4 -0.145785883E-03 5 0.587038438E-03 total 0.461953600E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619536001E-06 Ionic phase -1.953992523E-14 Total phase 4.619535981E-06 Remapping in [-1,1] 4.619535981E-06 Polarization 5.102323419E-09 (a.u. of charge)/bohr^2 Polarization 2.919282174E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144941012E-02 2 -0.155232413E-02 3 -0.159929601E-02 4 -0.149402176E-02 5 -0.143041259E-02 6 -0.155579826E-02 7 -0.167211491E-02 8 -0.162250008E-02 9 -0.151762509E-02 10 -0.149689074E-02 11 -0.160518987E-02 12 -0.162517308E-02 13 -0.160171374E-02 14 -0.162517308E-02 15 -0.160518987E-02 16 -0.149689074E-02 17 -0.151762509E-02 18 -0.162250008E-02 19 -0.167211491E-02 20 -0.155579826E-02 21 -0.143041259E-02 22 -0.149402176E-02 23 -0.159929601E-02 24 -0.155232413E-02 25 -0.144941012E-02 total -0.155372908E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553729082E-03 Ionic phase 1.563863701E-03 Total phase 1.013461947E-05 Remapping in [-1,1] 1.013461947E-05 Polarization 8.202146691E-08 (a.u. of charge)/bohr^2 Polarization 4.692838666E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164730771E-08 5.102323419E-09 8.202146691E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225536849E-05 -5.464425292E-06 7.812555675E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632788130E-05 4.619535981E-06 1.013461947E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671431236E-06 2.919282174E-07 4.692838666E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:24 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 6 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 6 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 6 -718.47021736756 5.957E-11 2.696E-16 5.732E-12 scprqt: = -1.4215881E-01 hartree Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.969 0.400 -0.395 -0.462E-01 0.139E-01 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786584E-02 2 -0.135973816E-02 3 -0.672466907E-03 4 -0.135973816E-02 5 -0.204786584E-02 total -0.149753498E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534981E-03 Ionic phase 1.563863565E-03 Total phase 6.632858377E-05 Remapping in [-1,1] 6.632858377E-05 Polarization 7.326058022E-08 (a.u. of charge)/bohr^2 Polarization 4.191586623E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587038682E-03 2 -0.145784801E-03 3 -0.859406698E-03 4 -0.145784801E-03 5 0.587038682E-03 total 0.462021311E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.620213113E-06 Ionic phase -1.953992523E-14 Total phase 4.620213094E-06 Remapping in [-1,1] 4.620213094E-06 Polarization 5.103071297E-09 (a.u. of charge)/bohr^2 Polarization 2.919710071E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144940650E-02 2 -0.155232069E-02 3 -0.159929197E-02 4 -0.149401818E-02 5 -0.143040896E-02 6 -0.155579479E-02 7 -0.167211112E-02 8 -0.162249645E-02 9 -0.151762154E-02 10 -0.149688682E-02 11 -0.160518616E-02 12 -0.162516954E-02 13 -0.160171039E-02 14 -0.162516954E-02 15 -0.160518616E-02 16 -0.149688682E-02 17 -0.151762154E-02 18 -0.162249645E-02 19 -0.167211112E-02 20 -0.155579479E-02 21 -0.143040896E-02 22 -0.149401818E-02 23 -0.159929197E-02 24 -0.155232069E-02 25 -0.144940650E-02 total -0.155372543E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553725433E-03 Ionic phase 1.563863701E-03 Total phase 1.013826832E-05 Remapping in [-1,1] 1.013826832E-05 Polarization 8.205099778E-08 (a.u. of charge)/bohr^2 Polarization 4.694528267E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164777184E-08 5.103071297E-09 8.205099778E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225543816E-05 -5.464362908E-06 7.815368495E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632858377E-05 4.620213094E-06 1.013826832E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671457791E-06 2.919710071E-07 4.694528267E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:25 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 7 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 7 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 7 -718.47021736775 -1.866E-10 1.028E-16 2.718E-12 scprqt: = -1.4215880E-01 hartree Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.09 0.313 -0.357 -0.110 -0.183E-01 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786526E-02 2 -0.135973880E-02 3 -0.672466682E-03 4 -0.135973880E-02 5 -0.204786526E-02 total -0.149753496E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534964E-03 Ionic phase 1.563863565E-03 Total phase 6.632860097E-05 Remapping in [-1,1] 6.632860097E-05 Polarization 7.326059922E-08 (a.u. of charge)/bohr^2 Polarization 4.191587710E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587038633E-03 2 -0.145784568E-03 3 -0.859408621E-03 4 -0.145784568E-03 5 0.587038633E-03 total 0.461990201E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619902006E-06 Ionic phase -1.953992523E-14 Total phase 4.619901987E-06 Remapping in [-1,1] 4.619901987E-06 Polarization 5.102727676E-09 (a.u. of charge)/bohr^2 Polarization 2.919513469E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144940193E-02 2 -0.155231596E-02 3 -0.159928762E-02 4 -0.149401362E-02 5 -0.143040479E-02 6 -0.155579024E-02 7 -0.167210599E-02 8 -0.162249167E-02 9 -0.151761673E-02 10 -0.149688242E-02 11 -0.160518138E-02 12 -0.162516457E-02 13 -0.160170518E-02 14 -0.162516457E-02 15 -0.160518138E-02 16 -0.149688242E-02 17 -0.151761673E-02 18 -0.162249167E-02 19 -0.167210599E-02 20 -0.155579024E-02 21 -0.143040479E-02 22 -0.149401362E-02 23 -0.159928762E-02 24 -0.155231596E-02 25 -0.144940193E-02 total -0.155372076E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553720762E-03 Ionic phase 1.563863701E-03 Total phase 1.014293952E-05 Remapping in [-1,1] 1.014293952E-05 Polarization 8.208880271E-08 (a.u. of charge)/bohr^2 Polarization 4.696691267E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164799217E-08 5.102727676E-09 8.208880271E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225547123E-05 -5.464424112E-06 7.818969419E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632860097E-05 4.619901987E-06 1.014293952E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671470397E-06 2.919513469E-07 4.696691267E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:25 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 8 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 8 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 8 -718.47021736803 -2.834E-10 2.138E-17 1.784E-12 scprqt: = -1.4215879E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.855 0.781 -0.663 -0.250 0.256 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786423E-02 2 -0.135973833E-02 3 -0.672467227E-03 4 -0.135973833E-02 5 -0.204786423E-02 total -0.149753447E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534468E-03 Ionic phase 1.563863565E-03 Total phase 6.632909714E-05 Remapping in [-1,1] 6.632909714E-05 Polarization 7.326114724E-08 (a.u. of charge)/bohr^2 Polarization 4.191619065E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587039413E-03 2 -0.145785758E-03 3 -0.859406916E-03 4 -0.145785758E-03 5 0.587039413E-03 total 0.462007875E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.620078749E-06 Ionic phase -1.953992523E-14 Total phase 4.620078729E-06 Remapping in [-1,1] 4.620078729E-06 Polarization 5.102922890E-09 (a.u. of charge)/bohr^2 Polarization 2.919625160E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144939953E-02 2 -0.155231281E-02 3 -0.159928466E-02 4 -0.149401089E-02 5 -0.143040231E-02 6 -0.155578726E-02 7 -0.167210353E-02 8 -0.162248907E-02 9 -0.151761413E-02 10 -0.149687966E-02 11 -0.160517856E-02 12 -0.162516224E-02 13 -0.160170261E-02 14 -0.162516224E-02 15 -0.160517856E-02 16 -0.149687966E-02 17 -0.151761413E-02 18 -0.162248907E-02 19 -0.167210353E-02 20 -0.155578726E-02 21 -0.143040231E-02 22 -0.149401089E-02 23 -0.159928466E-02 24 -0.155231281E-02 25 -0.144939953E-02 total -0.155371808E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553718076E-03 Ionic phase 1.563863701E-03 Total phase 1.014562468E-05 Remapping in [-1,1] 1.014562468E-05 Polarization 8.211053423E-08 (a.u. of charge)/bohr^2 Polarization 4.697934631E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164851226E-08 5.102922890E-09 8.211053423E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225554929E-05 -5.464437768E-06 7.821039350E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632909714E-05 4.620078729E-06 1.014562468E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671500154E-06 2.919625160E-07 4.697934631E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:24 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 9 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 9 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 9 -718.47021736829 -2.550E-10 1.005E-16 1.026E-12 scprqt: = -1.4215878E-01 hartree Pulay update with 8 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.567 0.594 0.238 -0.543 -0.625E-01 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786268E-02 2 -0.135973958E-02 3 -0.672469170E-03 4 -0.135973958E-02 5 -0.204786268E-02 total -0.149753474E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534738E-03 Ionic phase 1.563863565E-03 Total phase 6.632882680E-05 Remapping in [-1,1] 6.632882680E-05 Polarization 7.326084865E-08 (a.u. of charge)/bohr^2 Polarization 4.191601981E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587036315E-03 2 -0.145784328E-03 3 -0.859403726E-03 4 -0.145784328E-03 5 0.587036315E-03 total 0.462004967E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.620049672E-06 Ionic phase -1.953992523E-14 Total phase 4.620049652E-06 Remapping in [-1,1] 4.620049652E-06 Polarization 5.102890774E-09 (a.u. of charge)/bohr^2 Polarization 2.919606785E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144939654E-02 2 -0.155230963E-02 3 -0.159928139E-02 4 -0.149400754E-02 5 -0.143039940E-02 6 -0.155578373E-02 7 -0.167209969E-02 8 -0.162248572E-02 9 -0.151761071E-02 10 -0.149687669E-02 11 -0.160517502E-02 12 -0.162515865E-02 13 -0.160169895E-02 14 -0.162515865E-02 15 -0.160517502E-02 16 -0.149687669E-02 17 -0.151761071E-02 18 -0.162248572E-02 19 -0.167209969E-02 20 -0.155578373E-02 21 -0.143039940E-02 22 -0.149400754E-02 23 -0.159928139E-02 24 -0.155230963E-02 25 -0.144939654E-02 total -0.155371473E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553714735E-03 Ionic phase 1.563863701E-03 Total phase 1.014896657E-05 Remapping in [-1,1] 1.014896657E-05 Polarization 8.213758082E-08 (a.u. of charge)/bohr^2 Polarization 4.699482095E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164818602E-08 5.102890774E-09 8.213758082E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225550033E-05 -5.464417459E-06 7.823615541E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632882680E-05 4.620049652E-06 1.014896657E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671481488E-06 2.919606785E-07 4.699482095E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:24 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 10 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 10 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 10 -718.47021736826 2.694E-11 1.383E-17 9.682E-13 scprqt: = -1.4215878E-01 hartree Pulay update with 9 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.706 0.327 -0.639E-01 0.203 -0.209 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786234E-02 2 -0.135973963E-02 3 -0.672471532E-03 4 -0.135973963E-02 5 -0.204786234E-02 total -0.149753510E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497535097E-03 Ionic phase 1.563863565E-03 Total phase 6.632846808E-05 Remapping in [-1,1] 6.632846808E-05 Polarization 7.326045244E-08 (a.u. of charge)/bohr^2 Polarization 4.191579312E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587033972E-03 2 -0.145784920E-03 3 -0.859403040E-03 4 -0.145784920E-03 5 0.587033972E-03 total 0.461901298E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.619012981E-06 Ionic phase -1.953992523E-14 Total phase 4.619012962E-06 Remapping in [-1,1] 4.619012962E-06 Polarization 5.101745739E-09 (a.u. of charge)/bohr^2 Polarization 2.918951656E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144939563E-02 2 -0.155230862E-02 3 -0.159928031E-02 4 -0.149400674E-02 5 -0.143039895E-02 6 -0.155578290E-02 7 -0.167209884E-02 8 -0.162248462E-02 9 -0.151760979E-02 10 -0.149687562E-02 11 -0.160517418E-02 12 -0.162515761E-02 13 -0.160169827E-02 14 -0.162515761E-02 15 -0.160517418E-02 16 -0.149687562E-02 17 -0.151760979E-02 18 -0.162248462E-02 19 -0.167209884E-02 20 -0.155578290E-02 21 -0.143039895E-02 22 -0.149400674E-02 23 -0.159928031E-02 24 -0.155230862E-02 25 -0.144939563E-02 total -0.155371384E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553713835E-03 Ionic phase 1.563863701E-03 Total phase 1.014986568E-05 Remapping in [-1,1] 1.014986568E-05 Polarization 8.214485752E-08 (a.u. of charge)/bohr^2 Polarization 4.699898430E-06 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164838959E-08 5.101745739E-09 8.214485752E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225553088E-05 -5.464581582E-06 7.824308647E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632846808E-05 4.619012962E-06 1.014986568E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671493136E-06 2.918951656E-07 4.699898430E-06 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 1296000 --- !WARNING src_file: m_drivexc.F90 src_line: 1092 message: | Density went too small (lower than xc_denpos) at 389299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.15E-03. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 03:24 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... ITER STEP NUMBER 11 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 11 You should try to get npband*bandpp= 52 For information matrix size is 35268 *********** RHOIJ (atom 1) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... *********** RHOIJ (atom 2) ********** 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00044 0.00000 ... -0.01604 1.00590 -0.00000 0.00015 0.00000 -0.00000 0.00078 0.00001 0.00002 0.00000 0.09523 -0.00000 ... -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 ... 0.00001 0.00015 0.00000 1.99799 -0.00000 0.00000 -0.02601 -0.00000 0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 1.99833 0.00000 -0.00000 -0.02158 -0.00222 0.00000 -0.00000 0.00014 ... -0.00000 -0.00000 -0.02158 0.00000 0.00000 1.52076 -0.00000 -0.00002 -0.00003 -0.00008 0.00001 -0.00000 ... 0.00005 0.00078 0.00000 -0.02601 -0.00000 -0.00000 1.78527 0.00000 -0.00000 -0.00001 0.00153 0.00000 ... 0.00000 0.00001 0.00000 -0.00000 -0.02158 -0.00002 0.00000 1.52081 -0.23344 -0.00000 -0.00001 -0.00006 ... 0.00000 0.00002 0.00000 0.00000 -0.00222 -0.00003 -0.00000 -0.23344 1.46251 0.00000 -0.00004 -0.00018 ... 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00008 -0.00001 -0.00000 0.00000 1.60650 -0.00001 -0.00000 ... 0.00044 0.09523 0.00000 0.00005 -0.00000 0.00001 0.00153 -0.00001 -0.00004 -0.00001 1.44008 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00006 -0.00018 -0.00000 0.00000 1.60651 ... ... only 12 components have been written... Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Integrated= 2.0800E+02 ETOT 11 -718.47021736818 8.004E-11 7.261E-18 7.162E-13 scprqt: = -1.4215878E-01 hartree At SCF step 11, etot is converged : for the second time, diff in etot= 8.004E-11 < toldfe= 1.000E-10 nkpt = 13 copy cprj to dtefield%cprj Computing the polarization (Berry phase) for reciprocal vector: 0.20000 0.00000 0.00000 (in reduced coordinates) 0.01674 0.00967 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.204786104E-02 2 -0.135973914E-02 3 -0.672471728E-03 4 -0.135973914E-02 5 -0.204786104E-02 total -0.149753442E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.333333333E+00 2 1 -0.666666667E+00 3 1 0.333333333E+00 4 1 -0.666666667E+00 5 1 0.666666667E+00 6 1 -0.333333333E+00 7 1 0.666666667E+00 8 1 -0.333333333E+00 9 2 -0.998436136E+00 10 2 -0.100000008E-10 11 2 0.100000000E+01 12 2 -0.100008890E-10 13 2 0.999911265E-11 14 2 -0.100000000E+01 15 2 0.999955674E-11 16 2 -0.100000000E+01 17 2 0.999911265E-11 18 2 -0.100000000E+01 19 2 0.999955674E-11 20 2 -0.100000000E+01 21 2 0.100000000E+01 22 2 -0.100000008E-10 23 2 0.100000000E+01 24 2 -0.100008890E-10 total 1.563863565E-03 Summary of the results Electronic Berry phase -1.497534418E-03 Ionic phase 1.563863565E-03 Total phase 6.632914698E-05 Remapping in [-1,1] 6.632914698E-05 Polarization 7.326120229E-08 (a.u. of charge)/bohr^2 Polarization 4.191622215E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.20000 0.00000 (in reduced coordinates) 0.00000 0.01933 0.00000 (in cartesian coordinates - atomic units) Number of strings: 5 Number of k points in string: 5 Compute the electronic contribution to polarization istr polberry(istr) 1 0.587036137E-03 2 -0.145785740E-03 3 -0.859400076E-03 4 -0.145785740E-03 5 0.587036137E-03 total 0.462014372E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 0.666666667E+00 3 1 -0.333333333E+00 4 1 -0.333333333E+00 5 1 0.333333333E+00 6 1 0.333333333E+00 7 1 -0.666666667E+00 8 1 -0.666666667E+00 9 2 0.100000008E-10 10 2 0.100000008E-10 11 2 -0.100000000E+01 12 2 -0.100000000E+01 13 2 0.100000000E+01 14 2 0.100000000E+01 15 2 -0.100008890E-10 16 2 -0.100008890E-10 17 2 0.100000000E+01 18 2 0.100000000E+01 19 2 -0.100008890E-10 20 2 -0.100008890E-10 21 2 0.100000008E-10 22 2 0.100000008E-10 23 2 -0.100000000E+01 24 2 -0.100000000E+01 total -1.953992523E-14 Summary of the results Electronic Berry phase 4.620143720E-06 Ionic phase -1.953992523E-14 Total phase 4.620143700E-06 Remapping in [-1,1] 4.620143700E-06 Polarization 5.102994651E-09 (a.u. of charge)/bohr^2 Polarization 2.919666218E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 1.00000 (in reduced coordinates) 0.00000 0.00000 0.01319 (in cartesian coordinates - atomic units) Number of strings: 25 Number of k points in string: 1 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144939368E-02 2 -0.155230624E-02 3 -0.159927788E-02 4 -0.149400437E-02 5 -0.143039677E-02 6 -0.155578040E-02 7 -0.167209647E-02 8 -0.162248221E-02 9 -0.151760725E-02 10 -0.149687329E-02 11 -0.160517141E-02 12 -0.162515500E-02 13 -0.160169605E-02 14 -0.162515500E-02 15 -0.160517141E-02 16 -0.149687329E-02 17 -0.151760725E-02 18 -0.162248221E-02 19 -0.167209647E-02 20 -0.155578040E-02 21 -0.143039677E-02 22 -0.149400437E-02 23 -0.159927788E-02 24 -0.155230624E-02 25 -0.144939368E-02 total -0.155371144E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.931129658E+00 2 1 0.931129658E+00 3 1 0.931129658E+00 4 1 0.931129658E+00 5 1 -0.931129658E+00 6 1 -0.931129658E+00 7 1 -0.931129658E+00 8 1 -0.931129658E+00 9 2 0.223996454E+00 10 2 0.222432591E+00 11 2 0.222432591E+00 12 2 0.222432591E+00 13 2 -0.222432591E+00 14 2 -0.222432591E+00 15 2 -0.222432591E+00 16 2 -0.222432591E+00 17 2 -0.693981526E+00 18 2 -0.693981526E+00 19 2 -0.693981526E+00 20 2 -0.693981526E+00 21 2 0.693981526E+00 22 2 0.693981526E+00 23 2 0.693981526E+00 24 2 0.693981526E+00 total 1.563863701E-03 Summary of the results Electronic Berry phase -1.553711440E-03 Ionic phase 1.563863701E-03 Total phase 1.015226146E-05 Remapping in [-1,1] 1.015226146E-05 Polarization 8.216424698E-08 (a.u. of charge)/bohr^2 Polarization 4.701007793E-06 C/m^2 Stress tensor under a constant electric field: ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 9.93180 (atom 5) ; min(CN) = 3.71227 (atom 18) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -7.91571747E-10 Maxstr(3 2)= 0.00000000E+00 Maxstr(2 2)= -7.91571747E-10 Maxstr(3 1)= 0.00000000E+00 Maxstr(3 3)= 7.91571747E-10 Maxstr(2 1)= 0.00000000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.19193253E-06 sigma(3 2)= 1.96483539E-10 sigma(2 2)= -1.19016843E-06 sigma(3 1)= -1.01943838E-07 sigma(3 3)= -2.07222885E-06 sigma(2 1)= 2.74414811E-08 fftdatar_write: About to write data to: abo_DS4_DEN with iomode IO_MODE_FORTRAN IO operation completed. cpu_time: 0.1 [s], walltime: 0.1 [s] PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 37.048493446747294 Compensation charge over fine fft grid = 37.048674398269803 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 -2.11129 0.31534 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00052 -0.00000 ... 0.31534 0.09046 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 ... -0.00000 0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 ... -0.00004 0.00000 -0.00000 -1.36918 -0.00000 0.00000 0.10756 0.00000 0.00000 -0.00000 -0.00003 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -1.37065 -0.00000 0.00000 0.10776 0.00017 0.00000 -0.00000 -0.00003 ... 0.00000 -0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ... 0.00001 0.00000 0.00000 0.10756 0.00000 -0.00000 0.03014 -0.00000 0.00000 0.00000 0.00001 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 0.10776 0.00000 -0.00000 0.03013 -0.00009 0.00000 0.00000 0.00001 ... 0.00000 -0.00000 0.00000 0.00000 0.00017 -0.00000 0.00000 -0.00009 -0.25135 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 0.00000 0.00000 ... 0.00052 -0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.25065 -0.00000 ... -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.25107 ... ... only 12 components have been written... Atom # 24 2.10611 0.13449 0.00000 0.00111 -0.00000 -0.00000 -0.00161 0.00000 0.13449 7.27940 0.00000 0.00070 -0.00000 -0.00000 -0.01069 0.00000 0.00000 0.00000 0.39565 -0.00000 0.00000 -0.01485 0.00000 -0.00000 0.00111 0.00070 -0.00000 0.39564 0.00000 0.00000 -0.01463 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.39565 -0.00000 -0.00000 -0.01485 -0.00000 -0.00000 -0.01485 0.00000 -0.00000 4.75372 -0.00000 -0.00000 -0.00161 -0.01069 0.00000 -0.01463 -0.00000 -0.00000 4.75443 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01485 -0.00000 0.00000 4.75372 Augmentation waves occupancies Rhoij: Atom # 1 1.99948 -0.01604 -0.00000 0.00001 0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00044 -0.00000 ... -0.01604 1.00591 -0.00000 0.00015 0.00000 -0.00001 0.00078 0.00001 0.00002 0.00000 0.09524 -0.00000 ... -0.00000 -0.00000 1.99833 -0.00000 -0.00000 -0.02158 -0.00000 0.00000 0.00000 0.00014 0.00000 -0.00000 ... 0.00001 0.00015 -0.00000 1.99799 0.00000 -0.00000 -0.02601 0.00000 -0.00000 -0.00000 0.00005 0.00000 ... 0.00000 0.00000 -0.00000 0.00000 1.99833 0.00000 0.00000 -0.02158 -0.00222 -0.00000 -0.00000 0.00014 ... -0.00000 -0.00001 -0.02158 -0.00000 0.00000 1.52076 0.00000 -0.00002 -0.00003 -0.00008 0.00001 0.00000 ... 0.00005 0.00078 -0.00000 -0.02601 0.00000 0.00000 1.78525 -0.00000 0.00000 -0.00000 0.00150 -0.00000 ... 0.00000 0.00001 0.00000 0.00000 -0.02158 -0.00002 -0.00000 1.52078 -0.23345 0.00000 -0.00002 -0.00008 ... 0.00000 0.00002 0.00000 -0.00000 -0.00222 -0.00003 0.00000 -0.23345 1.46251 0.00000 -0.00004 -0.00019 ... -0.00000 0.00000 0.00014 -0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.60650 0.00000 -0.00000 ... 0.00044 0.09524 0.00000 0.00005 -0.00000 0.00001 0.00150 -0.00002 -0.00004 0.00000 1.44002 -0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 0.00014 0.00000 -0.00000 -0.00008 -0.00019 -0.00000 -0.00000 1.60651 ... ... only 12 components have been written... Atom # 24 1.90693 0.00378 0.00004 0.20708 -0.00008 0.00000 0.00187 -0.00000 0.00378 0.00013 -0.00000 -0.00969 0.00000 0.00000 0.00007 -0.00000 0.00004 -0.00000 1.39611 -0.00003 -0.00015 -0.00696 -0.00000 -0.00000 0.20708 -0.00969 -0.00003 1.50380 0.00006 -0.00000 -0.00744 0.00000 -0.00008 0.00000 -0.00015 0.00006 1.39634 -0.00000 0.00000 -0.00696 0.00000 0.00000 -0.00696 -0.00000 -0.00000 0.00006 0.00000 0.00000 0.00187 0.00007 -0.00000 -0.00744 0.00000 0.00000 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00696 0.00000 -0.00000 0.00006 ================================================================================ ----iterations are completed or convergence reached---- === Gap info === Not enough states to calculate the band gap. Mean square residual over all n,k,spin= 16.694E-19; max= 72.614E-19 0.1000 0.1000 0.5000 1 6.32823E-18 kpt; spin; max resid(k); each band: 8.44E-20 1.51E-20 4.73E-20 1.45E-20 7.08E-21 2.24E-21 1.11E-20 1.02E-20 3.75E-20 1.35E-20 2.57E-20 4.71E-20 1.35E-20 1.05E-20 6.85E-20 1.14E-20 4.87E-20 1.08E-20 1.09E-21 3.99E-21 2.20E-20 6.37E-21 3.98E-20 1.70E-20 4.03E-20 2.03E-20 8.36E-21 6.13E-21 2.21E-20 7.62E-21 2.13E-20 6.99E-21 4.58E-18 3.06E-18 2.03E-18 7.68E-19 5.86E-18 6.25E-18 5.03E-18 5.04E-18 6.33E-18 5.92E-18 2.42E-18 2.40E-18 1.66E-18 1.63E-18 2.44E-18 1.71E-18 1.42E-18 4.19E-18 3.90E-18 3.70E-18 2.62E-18 2.31E-18 2.25E-18 6.56E-19 3.50E-18 1.49E-18 3.85E-18 3.74E-18 2.37E-18 2.37E-18 2.45E-18 2.36E-18 3.05E-18 2.19E-18 1.74E-18 1.74E-18 2.14E-18 1.27E-18 1.88E-18 2.05E-18 1.01E-18 1.04E-18 1.49E-18 6.41E-19 1.47E-18 1.66E-18 6.67E-19 4.65E-18 9.86E-19 4.47E-18 4.24E-18 3.92E-18 1.87E-18 2.95E-18 2.84E-18 9.18E-19 1.30E-18 5.89E-19 1.77E-18 1.87E-18 7.85E-19 7.90E-19 2.02E-18 1.87E-18 2.21E-18 2.20E-18 5.96E-19 6.01E-19 2.07E-18 5.05E-19 1.09E-18 6.29E-19 0.3000 0.1000 0.5000 1 7.26136E-18 kpt; spin; max resid(k); each band: 8.28E-20 1.49E-20 5.53E-20 1.35E-20 4.15E-20 1.23E-20 2.30E-20 1.02E-20 5.05E-20 1.43E-20 3.81E-20 1.50E-20 5.37E-20 1.33E-20 7.57E-20 6.01E-20 1.19E-20 1.94E-20 3.52E-20 1.01E-20 5.05E-20 6.96E-21 2.73E-20 8.43E-21 2.54E-20 6.32E-21 2.57E-20 7.35E-21 5.21E-20 7.89E-21 2.31E-20 7.50E-21 4.87E-18 3.82E-18 7.26E-18 4.94E-18 1.98E-18 4.50E-18 9.02E-19 4.40E-18 2.22E-18 1.39E-18 5.28E-18 2.75E-18 5.84E-18 1.68E-18 2.57E-18 1.75E-18 1.56E-18 5.27E-18 4.28E-18 3.55E-18 2.68E-18 2.69E-18 1.47E-18 8.94E-19 2.40E-18 1.39E-18 2.56E-18 1.60E-18 1.99E-18 3.59E-18 3.03E-18 1.78E-18 3.78E-18 1.05E-18 2.54E-18 2.85E-18 2.56E-18 1.14E-18 2.50E-18 3.71E-18 1.28E-18 2.00E-18 1.59E-18 2.57E-18 2.28E-18 1.17E-18 1.99E-18 6.82E-19 2.84E-18 1.61E-18 2.14E-18 2.22E-18 7.83E-19 5.38E-19 1.75E-18 1.01E-18 3.58E-18 1.68E-18 1.87E-18 1.62E-18 1.07E-18 1.34E-18 3.03E-18 2.54E-18 2.47E-18 7.09E-19 2.18E-18 5.37E-19 1.94E-18 2.16E-18 5.38E-19 8.57E-19 0.5000 0.1000 0.5000 1 6.23702E-18 kpt; spin; max resid(k); each band: 7.46E-20 1.47E-20 3.71E-20 1.35E-20 4.39E-20 1.22E-20 2.53E-20 1.02E-20 6.46E-20 1.53E-20 2.63E-20 1.46E-20 8.55E-20 1.23E-20 6.82E-20 9.18E-21 3.03E-20 2.42E-20 8.02E-20 1.17E-20 3.52E-20 1.01E-20 2.69E-20 7.57E-21 5.12E-20 6.89E-21 2.58E-20 6.38E-21 5.56E-20 7.90E-21 2.44E-20 7.81E-21 4.85E-18 4.37E-18 6.24E-18 4.33E-18 2.14E-18 4.50E-18 4.18E-18 2.18E-18 1.00E-18 1.26E-18 3.24E-18 4.27E-18 5.72E-18 1.65E-18 2.59E-18 1.75E-18 1.89E-18 4.86E-18 5.07E-18 2.24E-18 3.76E-18 3.01E-18 2.68E-18 1.53E-18 1.41E-18 1.26E-18 2.09E-18 1.25E-18 3.03E-18 2.70E-18 2.50E-18 2.89E-18 1.65E-18 3.67E-18 2.61E-18 2.15E-18 2.42E-18 9.62E-19 1.51E-18 1.48E-18 3.27E-18 3.19E-18 1.93E-18 8.25E-19 2.17E-18 8.93E-19 2.33E-18 2.44E-18 1.28E-18 1.03E-18 2.45E-18 1.46E-18 1.56E-18 1.54E-18 7.51E-19 7.29E-19 2.33E-18 9.67E-19 1.41E-18 2.69E-18 6.64E-19 3.03E-18 2.20E-18 2.46E-18 2.92E-18 8.08E-19 2.69E-18 2.22E-18 5.39E-19 9.47E-19 2.26E-18 5.78E-19 -0.3000 0.1000 0.5000 1 7.06575E-18 kpt; spin; max resid(k); each band: 8.11E-20 1.49E-20 6.85E-20 1.36E-20 2.16E-20 1.21E-20 2.03E-20 1.02E-20 4.36E-20 1.46E-20 3.77E-20 1.40E-20 4.29E-20 1.25E-20 7.18E-20 1.15E-20 4.28E-20 9.16E-21 2.86E-20 9.96E-21 4.68E-20 6.83E-21 2.51E-20 6.50E-21 2.48E-20 2.97E-20 5.35E-20 8.53E-21 2.34E-20 7.02E-21 2.35E-20 7.75E-21 4.68E-18 3.27E-18 1.97E-18 7.07E-18 4.96E-18 8.84E-19 4.57E-18 4.27E-18 2.31E-18 5.68E-18 4.81E-18 3.15E-18 1.54E-18 1.68E-18 2.54E-18 1.78E-18 1.42E-18 4.78E-18 3.76E-18 3.45E-18 3.16E-18 2.37E-18 1.89E-18 7.38E-19 2.72E-18 1.28E-18 3.47E-18 2.09E-18 3.20E-18 3.08E-18 2.18E-18 2.85E-18 3.84E-18 1.57E-18 2.62E-18 2.22E-18 2.47E-18 2.05E-18 2.40E-18 8.82E-19 1.46E-18 1.22E-18 2.07E-18 1.09E-18 1.35E-18 4.18E-18 8.05E-19 2.89E-18 2.93E-18 9.36E-19 2.31E-18 1.76E-18 3.79E-18 3.88E-18 1.49E-18 1.43E-18 7.52E-19 1.22E-18 2.55E-18 1.31E-18 2.03E-18 8.40E-19 2.66E-18 2.26E-18 2.14E-18 6.38E-19 2.21E-18 5.65E-19 2.10E-18 5.37E-19 1.45E-18 7.28E-19 -0.1000 0.1000 0.5000 1 6.75898E-18 kpt; spin; max resid(k); each band: 8.47E-20 1.51E-20 3.96E-20 1.21E-20 1.05E-20 4.90E-21 4.84E-21 9.73E-22 1.93E-20 4.48E-20 1.18E-20 9.32E-21 3.73E-20 1.44E-20 6.64E-20 1.22E-20 4.94E-20 3.58E-20 3.32E-20 8.86E-21 6.66E-22 2.65E-21 4.83E-20 4.17E-20 7.69E-21 5.81E-21 2.37E-20 2.71E-20 2.20E-20 6.92E-21 2.12E-20 7.28E-21 4.52E-18 2.73E-18 1.99E-18 7.14E-19 5.02E-18 5.87E-18 6.76E-18 5.90E-18 5.75E-18 6.03E-18 2.50E-18 2.38E-18 2.36E-18 1.62E-18 1.68E-18 1.67E-18 1.41E-18 3.87E-18 3.94E-18 3.59E-18 2.30E-18 2.39E-18 2.17E-18 6.25E-19 4.13E-18 3.97E-18 3.77E-18 2.04E-18 2.02E-18 2.40E-18 2.22E-18 2.19E-18 2.30E-18 1.66E-18 1.75E-18 1.51E-18 1.56E-18 1.97E-18 7.72E-19 1.00E-18 1.62E-18 8.05E-19 1.45E-18 5.58E-19 1.69E-18 1.38E-18 5.44E-19 4.35E-18 4.50E-18 4.23E-18 2.85E-18 2.75E-18 2.80E-18 1.60E-18 1.19E-18 5.47E-19 1.71E-18 1.71E-18 1.32E-18 7.48E-19 7.43E-19 1.57E-18 1.46E-18 4.59E-19 2.84E-18 7.83E-19 2.19E-18 2.27E-18 5.69E-19 5.72E-19 9.68E-19 5.47E-19 0.1000 0.3000 0.5000 1 6.85469E-18 kpt; spin; max resid(k); each band: 8.34E-20 1.49E-20 6.08E-20 2.53E-20 3.91E-20 1.09E-20 2.34E-20 1.02E-20 3.94E-20 1.34E-20 4.15E-20 1.46E-20 5.31E-20 1.48E-20 7.41E-20 3.88E-20 1.19E-20 1.53E-20 6.77E-20 1.61E-20 2.72E-20 7.52E-21 5.96E-20 8.42E-21 2.43E-20 6.30E-21 2.60E-20 7.91E-21 2.24E-20 7.66E-21 2.16E-20 6.86E-21 4.90E-18 3.96E-18 5.12E-18 4.94E-18 2.12E-18 6.85E-18 9.25E-19 5.25E-18 2.75E-18 1.43E-18 5.66E-18 2.37E-18 5.98E-18 1.57E-18 2.38E-18 1.74E-18 1.55E-18 5.34E-18 4.61E-18 3.62E-18 2.93E-18 2.83E-18 1.67E-18 8.83E-19 2.45E-18 1.39E-18 2.66E-18 1.61E-18 1.89E-18 3.73E-18 2.98E-18 1.82E-18 3.81E-18 1.02E-18 2.49E-18 2.95E-18 2.52E-18 1.11E-18 2.73E-18 3.62E-18 1.32E-18 1.97E-18 1.62E-18 2.56E-18 2.06E-18 1.04E-18 2.00E-18 7.44E-19 3.15E-18 1.69E-18 2.04E-18 2.18E-18 8.12E-19 5.23E-19 1.73E-18 1.01E-18 3.30E-18 1.76E-18 1.65E-18 1.81E-18 1.10E-18 1.33E-18 2.99E-18 2.60E-18 2.40E-18 7.08E-19 2.26E-18 5.39E-19 1.95E-18 2.16E-18 5.34E-19 8.41E-19 0.3000 0.3000 0.5000 1 5.80533E-18 kpt; spin; max resid(k); each band: 8.05E-20 1.49E-20 4.72E-20 1.56E-20 7.20E-21 2.22E-21 3.12E-20 1.02E-20 5.07E-20 1.40E-20 5.31E-20 6.96E-20 4.23E-20 1.64E-20 1.38E-20 1.66E-20 4.16E-20 9.04E-21 8.53E-20 1.14E-20 5.00E-20 1.01E-20 1.13E-21 4.57E-21 2.56E-20 6.30E-21 1.96E-20 2.79E-20 7.35E-21 6.78E-21 2.29E-20 7.44E-21 4.84E-18 4.63E-18 5.69E-18 5.81E-18 4.32E-18 4.42E-18 2.48E-18 2.28E-18 2.36E-18 1.05E-18 1.38E-18 1.38E-18 5.45E-18 5.74E-18 2.09E-18 1.50E-18 4.19E-18 2.23E-18 2.53E-18 3.50E-18 3.49E-18 3.23E-18 1.82E-18 2.63E-18 2.60E-18 1.91E-18 2.49E-18 2.50E-18 2.00E-18 1.19E-18 2.12E-18 2.07E-18 2.89E-18 1.19E-18 1.88E-18 2.19E-18 1.03E-18 9.58E-19 3.33E-18 2.95E-18 1.70E-18 2.48E-18 2.40E-18 9.15E-19 2.23E-18 2.05E-18 1.38E-18 1.44E-18 1.06E-18 1.47E-18 1.78E-18 9.30E-19 2.59E-18 3.04E-18 1.07E-18 1.21E-18 2.14E-18 8.15E-19 2.37E-18 2.37E-18 2.50E-18 1.31E-18 1.79E-18 2.11E-18 2.43E-18 2.36E-18 6.28E-19 6.68E-19 2.51E-18 8.44E-19 2.12E-18 5.55E-19 0.5000 0.3000 0.5000 1 6.93741E-18 kpt; spin; max resid(k); each band: 8.00E-20 1.47E-20 7.02E-20 1.11E-20 2.29E-20 1.63E-20 3.07E-20 1.02E-20 4.57E-20 1.48E-20 4.69E-20 1.06E-20 6.06E-20 1.47E-20 3.95E-20 1.13E-20 7.87E-20 1.18E-20 4.69E-20 1.09E-20 6.07E-20 7.67E-21 2.43E-20 1.53E-20 2.55E-20 6.33E-21 3.07E-20 8.03E-21 2.72E-20 1.81E-20 2.34E-20 7.94E-21 4.84E-18 4.15E-18 5.15E-18 5.10E-18 6.94E-18 4.81E-18 2.21E-18 9.26E-19 2.93E-18 2.27E-18 1.32E-18 1.45E-18 4.97E-18 6.51E-18 2.30E-18 1.77E-18 1.99E-18 2.18E-18 4.23E-18 3.44E-18 3.19E-18 2.93E-18 1.52E-18 2.63E-18 1.99E-18 1.17E-18 2.47E-18 2.39E-18 2.42E-18 2.01E-18 2.71E-18 3.89E-18 2.11E-18 2.01E-18 2.52E-18 1.36E-18 2.53E-18 9.68E-19 3.38E-18 1.41E-18 2.42E-18 2.52E-18 2.44E-18 2.25E-18 1.50E-18 8.06E-19 1.10E-18 1.23E-18 2.08E-18 1.49E-18 3.32E-18 1.41E-18 1.90E-18 1.68E-18 7.32E-19 8.85E-19 3.31E-18 1.52E-18 2.22E-18 1.84E-18 9.83E-19 1.44E-18 2.98E-18 2.52E-18 2.47E-18 6.57E-19 2.20E-18 5.49E-19 2.46E-18 9.43E-19 2.19E-18 5.72E-19 -0.3000 0.3000 0.5000 1 6.56733E-18 kpt; spin; max resid(k); each band: 7.70E-20 1.48E-20 6.56E-20 1.11E-20 4.16E-20 1.23E-20 4.81E-21 9.21E-22 2.01E-20 4.97E-20 1.06E-20 7.06E-21 4.47E-20 1.49E-20 7.15E-20 1.17E-20 5.56E-20 6.16E-20 2.41E-20 7.72E-21 6.95E-21 4.22E-21 3.50E-20 8.60E-21 5.06E-22 2.57E-21 2.40E-20 7.43E-21 2.25E-20 2.97E-20 2.16E-20 7.55E-21 4.70E-18 3.62E-18 5.17E-18 2.10E-18 4.83E-18 8.64E-19 6.47E-18 6.57E-18 2.62E-18 5.57E-18 5.79E-18 1.51E-18 2.39E-18 2.36E-18 1.65E-18 1.66E-18 1.45E-18 4.73E-18 4.71E-18 3.09E-18 3.03E-18 3.15E-18 1.71E-18 7.73E-19 2.77E-18 2.68E-18 1.41E-18 1.47E-18 1.84E-18 4.40E-18 1.71E-18 3.38E-18 3.35E-18 1.31E-18 2.76E-18 2.79E-18 2.38E-18 1.02E-18 2.80E-18 2.99E-18 1.57E-18 1.65E-18 1.30E-18 1.64E-18 1.02E-18 7.40E-19 3.61E-18 3.48E-18 2.30E-18 2.26E-18 3.64E-18 1.34E-18 3.34E-18 2.18E-18 2.11E-18 1.29E-18 7.14E-19 1.27E-18 1.26E-18 2.41E-18 2.90E-18 1.65E-18 5.24E-19 2.76E-18 2.44E-18 8.47E-19 2.09E-18 2.13E-18 5.38E-19 5.33E-19 1.68E-18 7.61E-19 -0.1000 0.3000 0.5000 1 7.02522E-18 kpt; spin; max resid(k); each band: 8.08E-20 1.49E-20 3.86E-20 2.53E-20 1.82E-20 1.09E-20 2.14E-20 1.03E-20 3.69E-20 1.29E-20 3.90E-20 1.53E-20 4.06E-20 1.32E-20 7.00E-20 1.16E-20 5.63E-20 1.15E-20 7.17E-20 1.53E-20 2.84E-20 7.41E-21 2.24E-20 6.42E-21 3.21E-20 2.88E-20 2.38E-20 8.10E-21 2.35E-20 7.94E-21 2.15E-20 6.50E-21 4.69E-18 3.38E-18 2.04E-18 4.60E-18 4.56E-18 9.10E-19 7.03E-18 5.38E-18 2.65E-18 5.97E-18 5.09E-18 2.97E-18 1.61E-18 1.58E-18 2.35E-18 1.77E-18 1.41E-18 4.84E-18 4.12E-18 3.20E-18 3.22E-18 2.40E-18 1.90E-18 7.18E-19 2.78E-18 1.27E-18 3.59E-18 2.06E-18 2.89E-18 3.22E-18 2.29E-18 2.81E-18 3.81E-18 1.61E-18 2.64E-18 2.22E-18 2.38E-18 2.02E-18 2.40E-18 8.62E-19 1.49E-18 1.20E-18 1.93E-18 9.87E-19 1.35E-18 4.46E-18 7.80E-19 2.87E-18 2.85E-18 9.71E-19 2.39E-18 1.90E-18 3.52E-18 3.97E-18 1.47E-18 1.42E-18 7.37E-19 1.25E-18 2.58E-18 1.34E-18 1.84E-18 8.27E-19 2.65E-18 2.26E-18 2.25E-18 6.40E-19 2.15E-18 5.62E-19 2.09E-18 5.26E-19 1.45E-18 7.28E-19 0.1000 0.5000 0.5000 1 7.02249E-18 kpt; spin; max resid(k); each band: 9.51E-20 1.48E-20 4.66E-20 2.50E-20 4.19E-20 1.08E-20 2.53E-20 1.02E-20 4.06E-20 1.25E-20 4.03E-20 3.46E-20 6.97E-20 1.43E-20 7.03E-20 1.07E-20 2.89E-20 2.56E-20 8.11E-20 1.15E-20 6.17E-20 1.86E-20 2.48E-20 8.29E-21 2.86E-20 7.46E-21 2.39E-20 6.28E-21 2.22E-20 7.99E-21 2.19E-20 6.18E-21 4.80E-18 4.32E-18 4.95E-18 4.33E-18 2.16E-18 7.02E-18 5.10E-18 2.66E-18 1.02E-18 1.03E-18 2.99E-18 5.21E-18 5.97E-18 1.56E-18 2.42E-18 1.74E-18 1.86E-18 4.86E-18 5.80E-18 2.53E-18 3.80E-18 3.42E-18 2.66E-18 1.52E-18 1.47E-18 1.28E-18 2.15E-18 1.25E-18 2.92E-18 2.82E-18 2.71E-18 2.85E-18 1.62E-18 3.60E-18 2.58E-18 2.03E-18 2.38E-18 9.61E-19 1.44E-18 1.58E-18 3.38E-18 3.30E-18 1.90E-18 8.23E-19 2.21E-18 9.19E-19 2.51E-18 2.81E-18 1.21E-18 1.02E-18 2.47E-18 1.46E-18 1.50E-18 1.89E-18 7.68E-19 7.14E-19 2.46E-18 8.95E-19 1.51E-18 2.56E-18 7.49E-19 3.01E-18 2.10E-18 2.53E-18 2.76E-18 8.33E-19 2.69E-18 2.33E-18 5.56E-19 9.31E-19 2.29E-18 5.77E-19 0.3000 0.5000 0.5000 1 7.00991E-18 kpt; spin; max resid(k); each band: 8.34E-20 1.47E-20 5.06E-20 1.11E-20 2.23E-20 1.62E-20 3.04E-20 1.03E-20 4.26E-20 1.34E-20 4.38E-20 1.12E-20 5.24E-20 1.55E-20 6.22E-20 1.53E-20 7.66E-20 1.16E-20 2.39E-20 1.06E-20 5.98E-20 7.70E-21 2.57E-20 1.54E-20 2.47E-20 6.31E-21 2.30E-20 7.62E-21 3.07E-20 1.88E-20 2.25E-20 7.22E-21 4.95E-18 4.25E-18 5.14E-18 5.07E-18 7.01E-18 4.78E-18 2.24E-18 9.95E-19 2.82E-18 2.31E-18 1.29E-18 1.45E-18 4.83E-18 6.66E-18 2.27E-18 1.77E-18 1.92E-18 2.23E-18 4.28E-18 3.48E-18 3.14E-18 2.87E-18 1.58E-18 2.50E-18 1.98E-18 1.17E-18 2.48E-18 2.39E-18 2.42E-18 2.13E-18 2.75E-18 3.73E-18 2.24E-18 1.99E-18 2.54E-18 1.37E-18 2.51E-18 9.59E-19 3.37E-18 1.38E-18 2.45E-18 2.54E-18 2.42E-18 2.28E-18 1.52E-18 7.40E-19 1.11E-18 1.27E-18 2.07E-18 1.49E-18 3.08E-18 1.41E-18 1.91E-18 1.54E-18 7.24E-19 8.64E-19 3.37E-18 1.49E-18 2.20E-18 1.84E-18 9.45E-19 1.46E-18 3.04E-18 2.53E-18 2.49E-18 6.81E-19 2.20E-18 5.47E-19 2.50E-18 9.46E-19 2.17E-18 5.78E-19 0.5000 0.5000 0.5000 1 6.76402E-18 kpt; spin; max resid(k); each band: 8.64E-20 2.18E-20 7.90E-21 2.03E-21 4.81E-20 1.24E-20 4.81E-21 9.06E-22 1.14E-20 5.41E-20 8.21E-21 2.18E-21 1.22E-19 1.64E-20 6.08E-21 1.28E-21 3.59E-20 7.21E-21 3.75E-21 5.36E-22 1.03E-19 1.78E-20 1.82E-21 5.11E-21 3.50E-20 8.57E-21 4.73E-22 2.56E-21 8.03E-21 2.85E-20 3.43E-21 5.94E-22 4.60E-18 4.67E-18 4.20E-18 4.36E-18 2.59E-18 2.55E-18 8.96E-19 9.36E-19 6.30E-18 6.76E-18 4.99E-18 5.69E-18 2.34E-18 2.29E-18 1.66E-18 1.64E-18 4.97E-18 6.23E-18 2.92E-18 2.08E-18 3.66E-18 3.66E-18 1.48E-18 2.16E-18 2.56E-18 1.35E-18 1.30E-18 1.28E-18 3.18E-18 3.12E-18 2.27E-18 2.34E-18 2.87E-18 2.91E-18 2.80E-18 2.91E-18 1.91E-18 1.91E-18 4.03E-18 4.76E-18 8.71E-19 8.80E-19 3.47E-18 3.21E-18 1.47E-18 1.49E-18 6.47E-19 6.63E-19 3.10E-18 3.47E-18 1.35E-18 1.47E-18 1.52E-18 1.42E-18 1.41E-18 1.45E-18 6.38E-19 6.62E-19 6.44E-19 7.57E-19 3.16E-18 3.09E-18 2.74E-18 2.45E-18 2.87E-18 3.00E-18 9.02E-19 9.21E-19 2.29E-18 2.37E-18 5.41E-19 5.49E-19 outwf: write wavefunction to file abo_DS4_WFK, with iomode -1 outwf with iomode: -1, cpu_time: 3.64[s], walltime: 8.53 [s] prteigrs : about to open file abo_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.05372 Average Vxc (hartree)= -0.14216 Eigenvalues (hartree) for nkpt= 13 k points: kpt# 1, nband=104, wtk= 0.08000, kpt= 0.1000 0.1000 0.5000 (reduced coord) -2.78690 -2.78687 -2.78634 -2.78628 -2.78627 -2.78627 -2.78624 -2.78622 -1.47941 -1.47933 -1.47904 -1.47901 -1.47895 -1.47895 -1.47302 -1.47297 -1.47089 -1.47085 -1.47082 -1.47082 -1.47069 -1.47064 -1.47061 -1.47055 -1.46987 -1.46983 -1.46979 -1.46979 -1.46770 -1.46763 -1.46697 -1.46690 -0.61001 -0.60518 -0.55441 -0.54612 -0.53865 -0.53844 -0.53553 -0.53537 -0.53072 -0.52838 -0.52594 -0.52590 -0.52347 -0.52336 -0.52262 -0.52118 -0.30866 -0.30471 -0.30261 -0.30251 -0.29901 -0.29685 -0.29676 -0.28786 -0.26458 -0.26189 -0.25851 -0.25843 -0.25293 -0.25288 -0.23506 -0.23493 -0.23480 -0.22243 -0.22217 -0.22204 -0.19476 -0.19191 -0.19067 -0.19053 -0.18956 -0.18950 -0.18198 -0.18141 -0.17595 -0.16540 -0.16488 -0.15066 -0.14907 -0.14861 -0.14851 -0.14375 -0.14292 -0.14226 -0.14217 -0.13859 -0.13262 -0.13131 -0.12669 -0.12658 -0.12350 -0.12339 -0.12091 -0.11009 -0.10155 -0.10143 -0.09776 -0.09768 -0.09142 -0.08681 -0.07879 -0.05802 kpt# 2, nband=104, wtk= 0.08000, kpt= 0.3000 0.1000 0.5000 (reduced coord) -2.78676 -2.78672 -2.78645 -2.78642 -2.78633 -2.78629 -2.78622 -2.78620 -1.47815 -1.47807 -1.47755 -1.47748 -1.47630 -1.47623 -1.47250 -1.47247 -1.47244 -1.47240 -1.47140 -1.47135 -1.47095 -1.47090 -1.47082 -1.47075 -1.47061 -1.47056 -1.47053 -1.47046 -1.46915 -1.46908 -1.46768 -1.46761 -0.59537 -0.59058 -0.55990 -0.55570 -0.54844 -0.54275 -0.54108 -0.53925 -0.53420 -0.52947 -0.52776 -0.52707 -0.52552 -0.52383 -0.52064 -0.51921 -0.29231 -0.28766 -0.28564 -0.28320 -0.28189 -0.28063 -0.27428 -0.27182 -0.27010 -0.26851 -0.25210 -0.25025 -0.24529 -0.23353 -0.23194 -0.23096 -0.22981 -0.22209 -0.22062 -0.21976 -0.21213 -0.21078 -0.20160 -0.19965 -0.19616 -0.19187 -0.19127 -0.18413 -0.18257 -0.18037 -0.17984 -0.17845 -0.16386 -0.16023 -0.15499 -0.15294 -0.15197 -0.15156 -0.15018 -0.14224 -0.14026 -0.13742 -0.13294 -0.13293 -0.13195 -0.12930 -0.12191 -0.10925 -0.10839 -0.10509 -0.09553 -0.09351 -0.08621 -0.08422 -0.07995 -0.07944 kpt# 3, nband=104, wtk= 0.08000, kpt= 0.5000 0.1000 0.5000 (reduced coord) -2.78666 -2.78662 -2.78654 -2.78652 -2.78633 -2.78630 -2.78622 -2.78619 -1.47754 -1.47746 -1.47701 -1.47693 -1.47443 -1.47436 -1.47321 -1.47314 -1.47244 -1.47237 -1.47214 -1.47208 -1.47176 -1.47171 -1.47126 -1.47119 -1.47097 -1.47092 -1.47059 -1.47054 -1.46867 -1.46860 -1.46816 -1.46810 -0.58465 -0.57995 -0.57251 -0.56799 -0.54409 -0.54370 -0.54011 -0.53920 -0.53745 -0.53345 -0.52731 -0.52718 -0.52494 -0.52387 -0.52016 -0.51868 -0.28243 -0.27968 -0.27895 -0.27688 -0.27669 -0.27494 -0.27213 -0.26965 -0.26354 -0.26333 -0.25050 -0.24822 -0.24077 -0.23185 -0.22991 -0.22861 -0.22549 -0.22411 -0.22144 -0.22100 -0.21914 -0.21138 -0.20842 -0.20623 -0.20540 -0.19796 -0.19545 -0.19507 -0.19219 -0.18650 -0.17542 -0.17519 -0.17304 -0.17211 -0.16592 -0.16381 -0.14972 -0.14426 -0.14316 -0.14212 -0.13719 -0.13588 -0.13370 -0.13316 -0.12971 -0.12683 -0.12291 -0.11508 -0.10475 -0.10165 -0.09485 -0.09468 -0.09364 -0.09271 -0.08230 -0.07896 kpt# 4, nband=104, wtk= 0.08000, kpt= -0.3000 0.1000 0.5000 (reduced coord) -2.78684 -2.78681 -2.78638 -2.78633 -2.78631 -2.78628 -2.78623 -2.78621 -1.47887 -1.47879 -1.47833 -1.47825 -1.47788 -1.47781 -1.47280 -1.47275 -1.47149 -1.47142 -1.47109 -1.47104 -1.47092 -1.47087 -1.47064 -1.47059 -1.47026 -1.47019 -1.46956 -1.46949 -1.46890 -1.46883 -1.46727 -1.46720 -0.60399 -0.59917 -0.55195 -0.54806 -0.54435 -0.54403 -0.54095 -0.53762 -0.52958 -0.52893 -0.52670 -0.52660 -0.52595 -0.52370 -0.52150 -0.52012 -0.30171 -0.29731 -0.29467 -0.29274 -0.29198 -0.28911 -0.28677 -0.28094 -0.26672 -0.26627 -0.25548 -0.25153 -0.25128 -0.24375 -0.23435 -0.23368 -0.23303 -0.22190 -0.22121 -0.22110 -0.19737 -0.19562 -0.19538 -0.19480 -0.19118 -0.19005 -0.18753 -0.18584 -0.18511 -0.16488 -0.16292 -0.16002 -0.15990 -0.15925 -0.15037 -0.14721 -0.14539 -0.14381 -0.14271 -0.14257 -0.14122 -0.14111 -0.13784 -0.13715 -0.12954 -0.12721 -0.11997 -0.10735 -0.10585 -0.10272 -0.09747 -0.09444 -0.08723 -0.08241 -0.08101 -0.06686 kpt# 5, nband=104, wtk= 0.08000, kpt= -0.1000 0.1000 0.5000 (reduced coord) -2.78693 -2.78690 -2.78632 -2.78625 -2.78625 -2.78625 -2.78624 -2.78624 -1.47964 -1.47961 -1.47954 -1.47954 -1.47949 -1.47941 -1.47314 -1.47308 -1.47082 -1.47076 -1.47076 -1.47073 -1.47070 -1.47070 -1.47003 -1.46999 -1.46994 -1.46994 -1.46974 -1.46968 -1.46707 -1.46700 -1.46681 -1.46675 -0.61310 -0.60827 -0.55567 -0.54719 -0.53581 -0.53326 -0.53299 -0.53293 -0.53062 -0.53047 -0.52497 -0.52385 -0.52381 -0.52291 -0.52219 -0.52210 -0.31231 -0.30826 -0.30818 -0.30741 -0.30243 -0.30234 -0.30157 -0.29150 -0.26268 -0.26261 -0.26074 -0.25787 -0.25784 -0.25487 -0.23577 -0.23563 -0.23561 -0.22310 -0.22293 -0.22283 -0.19209 -0.19193 -0.19147 -0.19141 -0.19089 -0.18911 -0.17415 -0.17362 -0.17029 -0.16838 -0.16785 -0.15008 -0.15000 -0.14991 -0.14463 -0.14457 -0.14435 -0.13853 -0.12696 -0.12578 -0.12465 -0.12463 -0.12246 -0.12074 -0.12072 -0.11515 -0.11434 -0.11039 -0.10672 -0.10184 -0.09799 -0.09797 -0.09396 -0.09392 -0.07816 -0.05372 kpt# 6, nband=104, wtk= 0.08000, kpt= 0.1000 0.3000 0.5000 (reduced coord) -2.78676 -2.78672 -2.78645 -2.78642 -2.78632 -2.78629 -2.78622 -2.78620 -1.47815 -1.47807 -1.47755 -1.47748 -1.47630 -1.47623 -1.47250 -1.47247 -1.47244 -1.47240 -1.47140 -1.47135 -1.47095 -1.47090 -1.47082 -1.47075 -1.47061 -1.47056 -1.47053 -1.47046 -1.46915 -1.46908 -1.46768 -1.46761 -0.59537 -0.59058 -0.55990 -0.55570 -0.54844 -0.54275 -0.54108 -0.53925 -0.53420 -0.52947 -0.52776 -0.52707 -0.52552 -0.52383 -0.52063 -0.51921 -0.29231 -0.28766 -0.28564 -0.28320 -0.28189 -0.28062 -0.27428 -0.27182 -0.27011 -0.26851 -0.25210 -0.25025 -0.24528 -0.23353 -0.23195 -0.23096 -0.22981 -0.22209 -0.22062 -0.21976 -0.21213 -0.21078 -0.20160 -0.19965 -0.19616 -0.19187 -0.19127 -0.18413 -0.18257 -0.18036 -0.17984 -0.17846 -0.16386 -0.16023 -0.15498 -0.15293 -0.15198 -0.15156 -0.15018 -0.14224 -0.14026 -0.13741 -0.13294 -0.13293 -0.13195 -0.12930 -0.12191 -0.10924 -0.10840 -0.10510 -0.09553 -0.09351 -0.08621 -0.08422 -0.07995 -0.07944 kpt# 7, nband=104, wtk= 0.08000, kpt= 0.3000 0.3000 0.5000 (reduced coord) -2.78660 -2.78655 -2.78650 -2.78647 -2.78646 -2.78646 -2.78618 -2.78616 -1.47677 -1.47669 -1.47494 -1.47490 -1.47489 -1.47485 -1.47485 -1.47482 -1.47338 -1.47331 -1.47190 -1.47184 -1.47157 -1.47154 -1.47150 -1.47150 -1.47045 -1.47040 -1.46954 -1.46952 -1.46946 -1.46946 -1.46882 -1.46876 -0.57708 -0.57247 -0.56571 -0.56555 -0.56132 -0.56116 -0.54098 -0.53633 -0.53631 -0.53486 -0.53109 -0.53100 -0.52035 -0.51964 -0.51700 -0.51674 -0.28157 -0.27818 -0.27544 -0.27186 -0.27171 -0.26869 -0.26772 -0.26107 -0.26097 -0.25745 -0.24037 -0.24026 -0.23435 -0.23388 -0.23336 -0.23327 -0.23240 -0.22962 -0.22113 -0.22106 -0.21638 -0.21624 -0.21171 -0.21124 -0.20971 -0.20020 -0.20016 -0.19936 -0.19038 -0.18978 -0.18813 -0.18811 -0.18600 -0.18185 -0.15570 -0.15213 -0.15119 -0.15108 -0.15059 -0.15054 -0.14702 -0.14650 -0.12147 -0.12131 -0.11809 -0.11803 -0.11790 -0.11144 -0.09971 -0.09962 -0.09888 -0.09882 -0.09662 -0.09642 -0.07004 -0.06587 kpt# 8, nband=104, wtk= 0.08000, kpt= 0.5000 0.3000 0.5000 (reduced coord) -2.78668 -2.78664 -2.78648 -2.78645 -2.78639 -2.78637 -2.78620 -2.78617 -1.47754 -1.47747 -1.47635 -1.47628 -1.47547 -1.47539 -1.47376 -1.47369 -1.47222 -1.47217 -1.47188 -1.47180 -1.47150 -1.47145 -1.47123 -1.47118 -1.47051 -1.47046 -1.47023 -1.47016 -1.46933 -1.46926 -1.46818 -1.46811 -0.58722 -0.58249 -0.56368 -0.55935 -0.55379 -0.54976 -0.54511 -0.53829 -0.53561 -0.53152 -0.53052 -0.52722 -0.52306 -0.52153 -0.51833 -0.51758 -0.28397 -0.27952 -0.27703 -0.27650 -0.27575 -0.27542 -0.27464 -0.27100 -0.26651 -0.26393 -0.24272 -0.24162 -0.23645 -0.23203 -0.23171 -0.22839 -0.22635 -0.22432 -0.22417 -0.22290 -0.22270 -0.22007 -0.20589 -0.20270 -0.20238 -0.20146 -0.19277 -0.19122 -0.19055 -0.18740 -0.18574 -0.18406 -0.17252 -0.16870 -0.15841 -0.15664 -0.15443 -0.14816 -0.14744 -0.14714 -0.14439 -0.14324 -0.12895 -0.12834 -0.12583 -0.12318 -0.11854 -0.10865 -0.10271 -0.10092 -0.09861 -0.09784 -0.09137 -0.08888 -0.07637 -0.07202 kpt# 9, nband=104, wtk= 0.08000, kpt= -0.3000 0.3000 0.5000 (reduced coord) -2.78681 -2.78678 -2.78642 -2.78638 -2.78628 -2.78625 -2.78624 -2.78624 -1.47843 -1.47840 -1.47834 -1.47834 -1.47717 -1.47710 -1.47270 -1.47264 -1.47128 -1.47126 -1.47124 -1.47120 -1.47119 -1.47119 -1.47077 -1.47073 -1.47070 -1.47070 -1.46950 -1.46943 -1.46919 -1.46912 -1.46738 -1.46731 -0.60107 -0.59625 -0.55455 -0.55077 -0.55055 -0.54303 -0.53406 -0.53385 -0.53217 -0.53118 -0.53103 -0.52793 -0.52355 -0.52351 -0.52140 -0.52130 -0.29848 -0.29312 -0.29304 -0.28812 -0.28802 -0.28791 -0.28154 -0.27780 -0.26169 -0.26164 -0.26072 -0.26070 -0.24812 -0.23787 -0.23361 -0.23206 -0.23195 -0.22228 -0.22022 -0.22012 -0.20180 -0.20067 -0.19950 -0.19946 -0.19132 -0.19119 -0.18970 -0.18174 -0.18000 -0.16985 -0.16531 -0.16526 -0.16063 -0.16061 -0.15708 -0.15622 -0.14637 -0.14552 -0.14545 -0.14356 -0.14224 -0.13899 -0.13895 -0.13602 -0.12359 -0.12253 -0.11970 -0.11498 -0.10960 -0.10904 -0.09105 -0.09100 -0.08730 -0.08727 -0.08268 -0.07146 kpt# 10, nband=104, wtk= 0.08000, kpt= -0.1000 0.3000 0.5000 (reduced coord) -2.78684 -2.78681 -2.78638 -2.78633 -2.78631 -2.78628 -2.78623 -2.78621 -1.47887 -1.47879 -1.47833 -1.47825 -1.47788 -1.47781 -1.47280 -1.47275 -1.47149 -1.47142 -1.47109 -1.47104 -1.47092 -1.47087 -1.47064 -1.47059 -1.47026 -1.47019 -1.46956 -1.46949 -1.46890 -1.46883 -1.46727 -1.46720 -0.60399 -0.59917 -0.55195 -0.54806 -0.54435 -0.54403 -0.54095 -0.53762 -0.52958 -0.52893 -0.52671 -0.52660 -0.52595 -0.52370 -0.52149 -0.52011 -0.30171 -0.29731 -0.29467 -0.29275 -0.29198 -0.28911 -0.28678 -0.28094 -0.26673 -0.26627 -0.25548 -0.25154 -0.25127 -0.24375 -0.23435 -0.23368 -0.23304 -0.22190 -0.22122 -0.22109 -0.19738 -0.19561 -0.19537 -0.19480 -0.19119 -0.19005 -0.18752 -0.18584 -0.18512 -0.16488 -0.16293 -0.16003 -0.15991 -0.15926 -0.15036 -0.14722 -0.14540 -0.14381 -0.14270 -0.14257 -0.14121 -0.14111 -0.13784 -0.13716 -0.12954 -0.12722 -0.11997 -0.10735 -0.10585 -0.10272 -0.09746 -0.09444 -0.08723 -0.08241 -0.08101 -0.06687 kpt# 11, nband=104, wtk= 0.08000, kpt= 0.1000 0.5000 0.5000 (reduced coord) -2.78666 -2.78662 -2.78655 -2.78652 -2.78633 -2.78630 -2.78622 -2.78619 -1.47754 -1.47746 -1.47701 -1.47693 -1.47443 -1.47436 -1.47321 -1.47314 -1.47244 -1.47237 -1.47214 -1.47208 -1.47176 -1.47171 -1.47126 -1.47119 -1.47097 -1.47092 -1.47059 -1.47054 -1.46867 -1.46860 -1.46816 -1.46810 -0.58465 -0.57995 -0.57251 -0.56799 -0.54409 -0.54370 -0.54011 -0.53921 -0.53745 -0.53345 -0.52731 -0.52718 -0.52494 -0.52387 -0.52016 -0.51867 -0.28243 -0.27968 -0.27895 -0.27688 -0.27669 -0.27494 -0.27214 -0.26965 -0.26354 -0.26333 -0.25050 -0.24822 -0.24077 -0.23185 -0.22991 -0.22861 -0.22549 -0.22412 -0.22143 -0.22101 -0.21913 -0.21138 -0.20842 -0.20623 -0.20539 -0.19796 -0.19545 -0.19507 -0.19219 -0.18650 -0.17541 -0.17518 -0.17304 -0.17211 -0.16591 -0.16380 -0.14972 -0.14426 -0.14317 -0.14212 -0.13719 -0.13589 -0.13370 -0.13316 -0.12971 -0.12683 -0.12291 -0.11507 -0.10475 -0.10166 -0.09486 -0.09467 -0.09364 -0.09272 -0.08230 -0.07896 kpt# 12, nband=104, wtk= 0.08000, kpt= 0.3000 0.5000 0.5000 (reduced coord) -2.78668 -2.78664 -2.78649 -2.78645 -2.78639 -2.78637 -2.78620 -2.78617 -1.47754 -1.47747 -1.47635 -1.47628 -1.47547 -1.47539 -1.47376 -1.47369 -1.47222 -1.47217 -1.47188 -1.47180 -1.47150 -1.47145 -1.47123 -1.47118 -1.47051 -1.47046 -1.47023 -1.47016 -1.46933 -1.46926 -1.46818 -1.46811 -0.58722 -0.58248 -0.56368 -0.55935 -0.55379 -0.54976 -0.54511 -0.53829 -0.53561 -0.53152 -0.53052 -0.52722 -0.52306 -0.52153 -0.51833 -0.51758 -0.28397 -0.27952 -0.27703 -0.27650 -0.27575 -0.27542 -0.27464 -0.27100 -0.26652 -0.26393 -0.24272 -0.24161 -0.23646 -0.23203 -0.23171 -0.22839 -0.22635 -0.22432 -0.22417 -0.22289 -0.22270 -0.22007 -0.20588 -0.20270 -0.20237 -0.20146 -0.19277 -0.19121 -0.19055 -0.18740 -0.18574 -0.18405 -0.17251 -0.16870 -0.15841 -0.15664 -0.15443 -0.14816 -0.14744 -0.14714 -0.14439 -0.14324 -0.12896 -0.12835 -0.12583 -0.12318 -0.11854 -0.10865 -0.10270 -0.10092 -0.09861 -0.09785 -0.09138 -0.08889 -0.07637 -0.07202 kpt# 13, nband=104, wtk= 0.04000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -2.78664 -2.78659 -2.78658 -2.78658 -2.78628 -2.78625 -2.78624 -2.78624 -1.47740 -1.47738 -1.47732 -1.47732 -1.47339 -1.47334 -1.47330 -1.47330 -1.47234 -1.47229 -1.47225 -1.47225 -1.47200 -1.47196 -1.47192 -1.47192 -1.47077 -1.47073 -1.47070 -1.47070 -1.46829 -1.46828 -1.46822 -1.46822 -0.57973 -0.57957 -0.57509 -0.57493 -0.54210 -0.54208 -0.53587 -0.53577 -0.53455 -0.53436 -0.53153 -0.53138 -0.52335 -0.52331 -0.52093 -0.52082 -0.27994 -0.27994 -0.27971 -0.27965 -0.27700 -0.27691 -0.26291 -0.26283 -0.26283 -0.26272 -0.26030 -0.26026 -0.23519 -0.23492 -0.22947 -0.22927 -0.22398 -0.22394 -0.21981 -0.21971 -0.21519 -0.21511 -0.20391 -0.20380 -0.20335 -0.20332 -0.19233 -0.19233 -0.19118 -0.19116 -0.18476 -0.18460 -0.16490 -0.16467 -0.16320 -0.16305 -0.14189 -0.14183 -0.13900 -0.13873 -0.13746 -0.13725 -0.13549 -0.13548 -0.13523 -0.13497 -0.12150 -0.12145 -0.10091 -0.10081 -0.09808 -0.09797 -0.08939 -0.08934 -0.08739 -0.08732 Total charge density [el/Bohr^3] Maximum= 1.5296E+00 at reduced coord. 0.8333 0.1667 0.0750 Next maximum= 1.5296E+00 at reduced coord. 0.3333 0.6667 0.0750 Minimum= -6.7898E-02 at reduced coord. 0.1667 0.3333 0.0389 Next minimum= -6.7027E-02 at reduced coord. 0.1667 0.8333 0.0361 Integrated= 2.0800E+02 Constant unreduced E calculation - final values: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.164853439E-08 5.102994651E-09 8.216424698E-08 ebar: 0.000000000E+00 0.000000000E+00 3.789882395E-02 pbar: 1.225555262E-05 -5.464430101E-06 7.826155496E-05 e: 0.000000000E+00 0.000000000E+00 4.916319000E-03 p: 6.632914698E-05 4.620143700E-06 1.015226146E-05 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.671501420E-06 2.919666218E-07 4.701007793E-06 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 1.03 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.19193253E-06 sigma(3 2)= 1.96483539E-10 sigma(2 2)= -1.19016843E-06 sigma(3 1)= -1.01943838E-07 sigma(3 3)= -2.07222885E-06 sigma(2 1)= 2.74414811E-08 -Cartesian components of stress tensor (GPa) [Pressure= 4.3684E-02 GPa] - sigma(1 1)= -3.50678599E-02 sigma(3 2)= 5.78074434E-06 - sigma(2 2)= -3.50159584E-02 sigma(3 1)= -2.99929076E-03 - sigma(3 3)= -6.09670674E-02 sigma(2 1)= 8.07356112E-04 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 1.83850000E+02 3.20660000E+01 berryopt 4 ecut 1.83746627E+01 Hartree ecutsm 5.00000000E-01 Hartree efield 0.00000000E+00 0.00000000E+00 5.00000000E-04 etotal4 -7.1847021737E+02 fcart4 1.7205686631E-06 -2.2359115053E-08 3.4446319337E-03 6.1610576992E-07 -1.4227712331E-06 3.4634056083E-03 2.1912658636E-06 8.9866365663E-07 3.4626554773E-03 -2.3928177046E-07 4.6581674244E-07 3.4641563297E-03 8.6851874233E-04 -4.7406685811E-04 4.4094179854E-03 -5.5447696669E-04 -3.4748410891E-04 4.1896237091E-03 4.7395607755E-05 8.2116285650E-04 4.2991112191E-03 -6.9309153100E-06 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1.00000000E-01 5.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 5.00000000E-01 1.00000000E-01 5.00000000E-01 -3.00000000E-01 1.00000000E-01 5.00000000E-01 -1.00000000E-01 1.00000000E-01 5.00000000E-01 1.00000000E-01 3.00000000E-01 5.00000000E-01 3.00000000E-01 3.00000000E-01 5.00000000E-01 5.00000000E-01 3.00000000E-01 5.00000000E-01 -3.00000000E-01 3.00000000E-01 5.00000000E-01 -1.00000000E-01 3.00000000E-01 5.00000000E-01 1.00000000E-01 5.00000000E-01 5.00000000E-01 3.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 5 0 0 0 5 0 0 0 1 kptrlen 5.97234168E+01 P mkmem 1 natom 24 nband 104 ndtset 1 ngfft 48 48 300 ngfftdg 60 60 360 nkpt 13 npulayit 9 nstep 1000 nsym 1 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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1.9648353943E-10 -1.0194383806E-07 2.7441481110E-08 symmorphi 0 toldfe 1.00000000E-10 Hartree typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 useylm 1 vdw_tol_3bt 1.00000000E-10 vdw_xc 7 wfoptalg 114 wtk 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.08000 0.04000 xangst -1.5802114483E-11 1.8246734355E+00 3.7048044602E+01 3.1604270975E+00 1.8246734355E+00 3.7048044602E+01 -1.5802135488E+00 4.5616835887E+00 3.7048044602E+01 1.5802135487E+00 4.5616835887E+00 3.7048044602E+01 1.5802135488E+00 9.1233671773E-01 3.0623431334E+00 4.7406406462E+00 9.1233671773E-01 3.0623431334E+00 1.5801996982E-11 3.6493468709E+00 3.0623431334E+00 3.1604270975E+00 3.6493468709E+00 3.0623431334E+00 1.6474922469E-03 1.8246734355E+00 1.4974307728E+00 3.1604270975E+00 1.8246734355E+00 1.4869762438E+00 -1.5802135488E+00 4.5616835887E+00 1.4869762438E+00 1.5802135487E+00 4.5616835887E+00 1.4869762438E+00 1.5802135488E+00 9.1233671773E-01 3.8623411492E+01 4.7406406462E+00 9.1233671773E-01 3.8623411492E+01 1.5801996982E-11 3.6493468709E+00 3.8623411492E+01 3.1604270975E+00 3.6493468709E+00 3.8623411492E+01 1.5802135488E+00 9.1233671773E-01 3.5471076390E+01 4.7406406462E+00 9.1233671773E-01 3.5471076390E+01 1.5801996982E-11 3.6493468709E+00 3.5471076390E+01 3.1604270975E+00 3.6493468709E+00 3.5471076390E+01 -1.5802114483E-11 1.8246734355E+00 4.6393113459E+00 3.1604270975E+00 1.8246734355E+00 4.6393113459E+00 -1.5802135488E+00 4.5616835887E+00 4.6393113459E+00 1.5802135487E+00 4.5616835887E+00 4.6393113459E+00 xcart -2.9861668693E-11 3.4481330750E+00 7.0010658057E+01 5.9723416772E+00 3.4481330750E+00 7.0010658057E+01 -2.9861708386E+00 8.6203326875E+00 7.0010658057E+01 2.9861708386E+00 8.6203326875E+00 7.0010658057E+01 2.9861708386E+00 1.7240665375E+00 5.7869898471E+00 8.9585125158E+00 1.7240665375E+00 5.7869898471E+00 2.9861446649E-11 6.8962661500E+00 5.7869898471E+00 5.9723416772E+00 6.8962661500E+00 5.7869898471E+00 3.1133091526E-03 3.4481330750E+00 2.8297340636E+00 5.9723416772E+00 3.4481330750E+00 2.8099778670E+00 -2.9861708386E+00 8.6203326875E+00 2.8099778670E+00 2.9861708386E+00 8.6203326875E+00 2.8099778670E+00 2.9861708386E+00 1.7240665375E+00 7.2987670037E+01 8.9585125158E+00 1.7240665375E+00 7.2987670037E+01 2.9861446649E-11 6.8962661500E+00 7.2987670037E+01 5.9723416772E+00 6.8962661500E+00 7.2987670037E+01 2.9861708386E+00 1.7240665375E+00 6.7030620015E+01 8.9585125158E+00 1.7240665375E+00 6.7030620015E+01 2.9861446649E-11 6.8962661500E+00 6.7030620015E+01 5.9723416772E+00 6.8962661500E+00 6.7030620015E+01 -2.9861668693E-11 3.4481330750E+00 8.7670278890E+00 5.9723416772E+00 3.4481330750E+00 8.7670278890E+00 -2.9861708386E+00 8.6203326875E+00 8.7670278890E+00 2.9861708386E+00 8.6203326875E+00 8.7670278890E+00 xred 1.6666666666E-01 3.3333333333E-01 9.2365211841E-01 6.6666666666E-01 3.3333333333E-01 9.2365211841E-01 1.6666666667E-01 8.3333333333E-01 9.2365211841E-01 6.6666666666E-01 8.3333333333E-01 9.2365211841E-01 3.3333333333E-01 1.6666666666E-01 7.6347881592E-02 8.3333333333E-01 1.6666666666E-01 7.6347881592E-02 3.3333333333E-01 6.6666666666E-01 7.6347881592E-02 8.3333333333E-01 6.6666666666E-01 7.6347881592E-02 1.6692731059E-01 3.3333333333E-01 3.7332742399E-02 6.6666666666E-01 3.3333333333E-01 3.7072098471E-02 1.6666666667E-01 8.3333333333E-01 3.7072098471E-02 6.6666666666E-01 8.3333333333E-01 3.7072098471E-02 3.3333333333E-01 1.6666666666E-01 9.6292790153E-01 8.3333333333E-01 1.6666666666E-01 9.6292790153E-01 3.3333333333E-01 6.6666666666E-01 9.6292790153E-01 8.3333333333E-01 6.6666666666E-01 9.6292790153E-01 3.3333333333E-01 1.6666666666E-01 8.8433641239E-01 8.3333333333E-01 1.6666666666E-01 8.8433641239E-01 3.3333333333E-01 6.6666666666E-01 8.8433641239E-01 8.3333333333E-01 6.6666666666E-01 8.8433641239E-01 1.6666666666E-01 3.3333333333E-01 1.1566358761E-01 6.6666666666E-01 3.3333333333E-01 1.1566358761E-01 1.6666666667E-01 8.3333333333E-01 1.1566358761E-01 6.6666666666E-01 8.3333333333E-01 1.1566358761E-01 znucl 74.00000 16.00000 ================================================================================ ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment : PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016 - - [3] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2009 - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005 - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002 Asked to delete not existent file: tmp_STATUS Proc. 0 individual time (sec): cpu= 2808.1 wall= 2824.1 Calculation completed. .Delivered 0 WARNINGs and 2 COMMENTs to log file. --- !FinalSummary program: abinit version: 8.10.2 start_datetime: Mon Apr 08 22:44:35 2019 end_datetime: Mon Apr 08 23:31:39 2019 overall_cpu_time: 36569.2 overall_wall_time: 36713.3 exit_requested_by_user: no timelimit: 0 pseudos: W : b505bc5c1b0279f4ba08993ba4bfc499 S : c21f1ace4b7e9c1b3b557902b59d8542 usepaw: 1 mpi_procs: 13 omp_threads: 1 num_warnings: 0 num_comments: 2 ...