.Version 9.4.2 of ABINIT .(MPI version, prepared for a x86_64_linux_intel19.0 computer) .Copyright (C) 1998-2021 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 : Thu 10 Jun 2021. - ( at 00h31 ) - input file -> telast_2.in - output file -> telast_2.abo - root for input files -> telast_2i - root for output files -> telast_2o - inpspheads : Reading pseudopotential header in XML form from - /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Se.GGA_PBE-JTH.xml - inpspheads : Reading pseudopotential header in XML form from - /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Mo.GGA_PBE-JTH.xml DATASET 1 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18 lnmax = 6 mgfft = 160 mpssoang = 3 mqgrid = 10896 natom = 3 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 1 mpw = 6311 nfft = 144000 nkpt = 10 Pmy_natom= 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 225 nfftf = 360000 ================================================================================ P This job should need less than 106.351 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 13.484 Mbytes ; DEN or POT disk file : 2.749 Mbytes. ================================================================================ DATASET 2 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6 mgfft = 160 mpssoang = 3 mqgrid = 7705 natom = 3 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 3 - mkqmem = 3 mk1mem = 3 mpw = 6311 nfft = 144000 nkpt = 38 Pmy_natom= 1 ================================================================================ P This job should need less than 65.021 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 51.233 Mbytes ; DEN or POT disk file : 1.101 Mbytes. ================================================================================ DATASET 3 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 lmnmax = 18 lnmax = 6 mgfft = 160 mpssoang = 3 mqgrid = 7705 natom = 3 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 3 - mkqmem = 3 mk1mem = 3 mpw = 6311 nfft = 144000 nkpt = 38 Pmy_natom= 1 ================================================================================ P This job should need less than 311.006 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 51.233 Mbytes ; DEN or POT disk file : 1.101 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.8897261329E+00 1.8897261329E+00 1.8897261329E+00 Bohr amu 7.89600000E+01 9.59400000E+01 chkdilatmx 0 chkprim 0 diemac 8.00000000E+00 dilatmx 1.10000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 512 getddk1 0 getddk2 0 getddk3 2 getden1 0 getden2 1 getden3 0 getwfk1 0 getwfk2 1 getwfk3 1 iscf1 7 iscf2 -3 iscf3 7 istwfk1 2 0 0 0 0 0 0 0 0 0 istwfk2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ixc -101130 jdtset 1 2 3 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 2.00000000E-01 0.00000000E+00 3.33333333E-01 4.00000000E-01 0.00000000E+00 3.33333333E-01 2.00000000E-01 2.00000000E-01 3.33333333E-01 4.00000000E-01 2.00000000E-01 3.33333333E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 -4.00000000E-01 2.00000000E-01 0.00000000E+00 -2.00000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 2.00000000E-01 4.00000000E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 -4.00000000E-01 4.00000000E-01 0.00000000E+00 -2.00000000E-01 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 2.00000000E-01 0.00000000E+00 3.33333333E-01 4.00000000E-01 0.00000000E+00 3.33333333E-01 -4.00000000E-01 0.00000000E+00 3.33333333E-01 -2.00000000E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 2.00000000E-01 3.33333333E-01 2.00000000E-01 2.00000000E-01 3.33333333E-01 4.00000000E-01 2.00000000E-01 3.33333333E-01 -4.00000000E-01 2.00000000E-01 3.33333333E-01 -2.00000000E-01 2.00000000E-01 3.33333333E-01 0.00000000E+00 4.00000000E-01 3.33333333E-01 2.00000000E-01 4.00000000E-01 3.33333333E-01 4.00000000E-01 4.00000000E-01 3.33333333E-01 -4.00000000E-01 4.00000000E-01 3.33333333E-01 -2.00000000E-01 4.00000000E-01 3.33333333E-01 0.00000000E+00 -4.00000000E-01 3.33333333E-01 2.00000000E-01 -4.00000000E-01 3.33333333E-01 4.00000000E-01 -4.00000000E-01 3.33333333E-01 -4.00000000E-01 -4.00000000E-01 3.33333333E-01 -2.00000000E-01 -4.00000000E-01 3.33333333E-01 0.00000000E+00 -2.00000000E-01 3.33333333E-01 2.00000000E-01 -2.00000000E-01 3.33333333E-01 4.00000000E-01 -2.00000000E-01 3.33333333E-01 -4.00000000E-01 -2.00000000E-01 3.33333333E-01 -2.00000000E-01 -2.00000000E-01 3.33333333E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 -4.00000000E-01 2.00000000E-01 0.00000000E+00 -2.00000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 2.00000000E-01 4.00000000E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 -4.00000000E-01 4.00000000E-01 0.00000000E+00 -2.00000000E-01 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 2.00000000E-01 0.00000000E+00 3.33333333E-01 4.00000000E-01 0.00000000E+00 3.33333333E-01 -4.00000000E-01 0.00000000E+00 3.33333333E-01 -2.00000000E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 2.00000000E-01 3.33333333E-01 2.00000000E-01 2.00000000E-01 3.33333333E-01 4.00000000E-01 2.00000000E-01 3.33333333E-01 -4.00000000E-01 2.00000000E-01 3.33333333E-01 -2.00000000E-01 2.00000000E-01 3.33333333E-01 0.00000000E+00 4.00000000E-01 3.33333333E-01 2.00000000E-01 4.00000000E-01 3.33333333E-01 4.00000000E-01 4.00000000E-01 3.33333333E-01 -4.00000000E-01 4.00000000E-01 3.33333333E-01 -2.00000000E-01 4.00000000E-01 3.33333333E-01 0.00000000E+00 -4.00000000E-01 3.33333333E-01 2.00000000E-01 -4.00000000E-01 3.33333333E-01 4.00000000E-01 -4.00000000E-01 3.33333333E-01 -4.00000000E-01 -4.00000000E-01 3.33333333E-01 -2.00000000E-01 -4.00000000E-01 3.33333333E-01 0.00000000E+00 -2.00000000E-01 3.33333333E-01 2.00000000E-01 -2.00000000E-01 3.33333333E-01 4.00000000E-01 -2.00000000E-01 3.33333333E-01 -4.00000000E-01 -2.00000000E-01 3.33333333E-01 -2.00000000E-01 -2.00000000E-01 3.33333333E-01 kptopt1 1 kptopt2 2 kptopt3 2 kptrlatt 5 0 0 0 5 0 0 0 3 kptrlen 3.02421015E+01 P mkmem1 1 P mkmem2 3 P mkmem3 3 P mkqmem1 1 P mkqmem2 3 P mkqmem3 3 P mk1mem1 1 P mk1mem2 3 P mk1mem3 3 natom 3 nband1 14 nband2 14 nband3 14 ndtset 3 ngfft 30 30 160 ngfftdg 40 40 225 nkpt1 10 nkpt2 38 nkpt3 38 nqpt1 0 nqpt2 1 nqpt3 1 nstep 40 nsym 12 ntime 300 ntypat 2 occ1 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 0.000000 occ2 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 0.000000 occ3 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 0.000000 optdriver1 0 optdriver2 1 optdriver3 1 optforces1 1 optforces2 2 optforces3 2 pawecutdg 4.00000000E+01 Hartree pawxcdev 0 prtcif1 1 prtcif2 0 prtcif3 0 prtgeo1 1 prtgeo2 0 prtgeo3 0 prtposcar1 1 prtposcar2 0 prtposcar3 0 rfatpol1 1 1 rfatpol2 1 1 rfatpol3 1 3 rfdir1 0 0 0 rfdir2 1 1 1 rfdir3 1 1 1 rfelfd1 0 rfelfd2 2 rfelfd3 0 rfphon1 0 rfphon2 0 rfphon3 1 rfstrs1 0 rfstrs2 0 rfstrs3 3 rprim 2.7718755350E+00 -1.6003430863E+00 0.0000000000E+00 0.0000000000E+00 3.2006861726E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.8410000000E+01 spgroup 187 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 1.00000000E-12 Hartree toldfe2 0.00000000E+00 Hartree toldfe3 1.00000000E-12 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-18 tolwfr3 0.00000000E+00 typat 1 1 2 useylm 1 wtk1 0.01333 0.08000 0.08000 0.08000 0.08000 0.02667 0.16000 0.16000 0.16000 0.16000 wtk2 0.01333 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 wtk3 0.01333 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 0.02667 xangst 1.8479170233E+00 1.5708515059E-14 7.6007733124E+00 1.8479170233E+00 1.5708515059E-14 -7.6007733124E+00 9.2395851167E-01 1.6003430863E+00 9.2050000000E+00 xcart 3.4920570904E+00 2.9684791416E-14 1.4363379959E+01 3.4920570904E+00 2.9684791416E-14 -1.4363379959E+01 1.7460285452E+00 3.0242101518E+00 1.7394929053E+01 xred 6.6666666667E-01 3.3333333333E-01 4.1286112506E-01 6.6666666667E-01 3.3333333333E-01 -4.1286112506E-01 3.3333333333E-01 6.6666666667E-01 5.0000000000E-01 znucl 34.00000 42.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 20, omp_nthreads: -1 (-1 if OMP is not activated) - --> not optimal distribution: autoparal keyword recommended in input file <-- --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 3, nkpt: 10, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6311, } cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, } electrons: {nelect: 2.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.2380856 -3.0242102 0.0000000 G(1)= 0.1909094 0.0000000 0.0000000 R(2)= 0.0000000 6.0484203 0.0000000 G(2)= 0.0954547 0.1653324 0.0000000 R(3)= 0.0000000 0.0000000 34.7898581 G(3)= 0.0000000 0.0000000 0.0287440 Unit cell volume ucvol= 1.1022173E+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= 30 30 160 ecut(hartree)= 24.200 => boxcut(ratio)= 2.07680 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 225 ecut(hartree)= 48.400 => boxcut(ratio)= 2.05593 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Se.GGA_PBE-JTH.xml - pspatm: opening atomic psp file /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Se.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Se.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 928 , AA= 0.41548E-03 BB= 0.14126E-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 = 2.02118167 mmax= 928 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 764 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Mo.GGA_PBE-JTH.xml - pspatm: opening atomic psp file /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Mo.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from /home/gswylq/qe_soft/JTH-PBE-atomicdata/JTH-PBE-atomicdata-1.1/ATOMICDATA/Mo.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 846 , AA= 0.34789E-03 BB= 0.14611E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.90088266 mmax= 846 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 751 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.34253120E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6267.880 6267.869 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -87.730816560749 -8.773E+01 2.905E-01 3.622E+03 5.685E-02 5.685E-02 ETOT 2 -87.996423044290 -2.656E-01 6.668E-03 5.410E+03 6.989E-02 1.305E-02 ETOT 3 -88.058226672125 -6.180E-02 1.187E-03 4.487E+02 2.175E-02 3.480E-02 ETOT 4 -88.058799586172 -5.729E-04 9.079E-04 8.278E+02 1.559E-02 1.921E-02 ETOT 5 -88.062861725715 -4.062E-03 4.610E-04 2.628E+02 1.640E-02 3.561E-02 ETOT 6 -88.063919094920 -1.057E-03 3.220E-04 8.602E+01 2.512E-03 3.812E-02 ETOT 7 -88.064074955088 -1.559E-04 1.540E-04 3.794E+01 1.878E-03 4.000E-02 ETOT 8 -88.064156470550 -8.152E-05 1.797E-04 1.614E+01 1.079E-04 4.011E-02 ETOT 9 -88.064184513396 -2.804E-05 5.749E-05 3.738E+00 7.059E-04 4.082E-02 ETOT 10 -88.064188422358 -3.909E-06 1.080E-04 1.520E+00 1.161E-04 4.070E-02 ETOT 11 -88.064189420568 -9.982E-07 2.505E-05 2.718E-01 1.172E-04 4.082E-02 ETOT 12 -88.064189801400 -3.808E-07 9.430E-05 1.280E-01 4.675E-05 4.077E-02 ETOT 13 -88.064189977057 -1.757E-07 1.532E-05 2.637E-02 1.966E-05 4.075E-02 ETOT 14 -88.064190095811 -1.188E-07 5.552E-05 1.040E-02 1.137E-05 4.074E-02 ETOT 15 -88.064190144564 -4.875E-08 8.730E-06 3.325E-03 1.059E-05 4.075E-02 ETOT 16 -88.064190197397 -5.283E-08 3.128E-05 1.135E-03 2.505E-05 4.072E-02 ETOT 17 -88.064190219764 -2.237E-08 4.945E-06 7.323E-05 1.875E-06 4.073E-02 ETOT 18 -88.064190230544 -1.078E-08 1.764E-05 2.127E-05 6.986E-06 4.073E-02 ETOT 19 -88.064190236884 -6.340E-09 2.787E-06 2.308E-06 3.722E-06 4.073E-02 ETOT 20 -88.064190240446 -3.563E-09 9.964E-06 8.091E-07 2.042E-06 4.073E-02 ETOT 21 -88.064190242548 -2.102E-09 1.570E-06 9.284E-08 2.055E-06 4.073E-02 ETOT 22 -88.064190243750 -1.202E-09 5.630E-06 1.470E-08 6.574E-07 4.073E-02 ETOT 23 -88.064190244460 -7.095E-10 8.858E-07 2.477E-09 6.284E-07 4.073E-02 ETOT 24 -88.064190244860 -3.995E-10 3.185E-06 2.290E-09 4.268E-07 4.073E-02 ETOT 25 -88.064190245099 -2.392E-10 5.006E-07 6.779E-10 3.078E-07 4.073E-02 ETOT 26 -88.064190245230 -1.316E-10 1.804E-06 3.506E-10 1.794E-07 4.073E-02 ETOT 27 -88.064190245312 -8.181E-11 2.833E-07 7.496E-11 1.540E-07 4.073E-02 ETOT 28 -88.064190245352 -3.999E-11 1.023E-06 3.518E-11 9.367E-08 4.073E-02 ETOT 29 -88.064190245384 -3.214E-11 1.606E-07 1.825E-11 6.987E-08 4.073E-02 ETOT 30 -88.064190245396 -1.137E-11 5.809E-07 1.182E-11 4.941E-08 4.073E-02 ETOT 31 -88.064190245409 -1.296E-11 9.113E-08 6.341E-12 3.713E-08 4.073E-02 ETOT 32 -88.064190245411 -2.942E-12 3.300E-07 6.428E-12 2.882E-08 4.073E-02 ETOT 33 -88.064190245414 -2.530E-12 5.176E-08 4.060E-12 1.768E-08 4.073E-02 ETOT 34 -88.064190245419 -5.173E-12 1.877E-07 2.159E-12 8.993E-09 4.073E-02 ETOT 35 -88.064190245419 2.558E-13 2.942E-08 1.507E-13 1.263E-08 4.073E-02 ETOT 36 -88.064190245419 3.411E-13 1.068E-07 1.265E-12 8.196E-09 4.073E-02 At SCF step 36, etot is converged : for the second time, diff in etot= 3.411E-13 < toldfe= 1.000E-12 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.94930101E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.94930101E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.23341562E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 5.2380856, -3.0242102, 0.0000000, ] - [ 0.0000000, 6.0484203, 0.0000000, ] - [ 0.0000000, 0.0000000, 34.7898581, ] lattice_lengths: [ 6.04842, 6.04842, 34.78986, ] lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 1.1022173E+03 convergence: {deltae: 3.411E-13, res2: 1.265E-12, residm: 1.068E-07, diffor: 8.196E-09, } etotal : -8.80641902E+01 entropy : 0.00000000E+00 fermie : -7.64001439E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.94930101E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.94930101E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.23341562E-04, ] pressure_GPa: 6.0137E+00 xred : - [ 6.6667E-01, 3.3333E-01, 4.1286E-01, Se] - [ 6.6667E-01, 3.3333E-01, -4.1286E-01, Se] - [ 3.3333E-01, 6.6667E-01, 5.0000E-01, Mo] cartesian_forces: # hartree/bohr - [ -8.03205303E-31, -9.27461596E-31, -4.07300318E-02, ] - [ 1.20480795E-30, 1.15932700E-30, 4.07300318E-02, ] - [ -4.01602652E-31, -2.31865399E-31, 0.00000000E+00, ] force_length_stats: {min: 4.63730798E-31, max: 4.07300318E-02, mean: 2.71533545E-02, } ... bonds_lgth_angles : about to open file telast_2o_DS1_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20000 4.04830887 2 2.20000 4.04830887 3 2.20000 11.36236692 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 3.501837893964593 Compensation charge over fine fft grid = 3.501853762580308 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.34678 -0.70332 0.00000 0.00132 0.00000 0.00000 -0.00527 0.00000 -0.70332 1.15101 0.00000 -0.00293 0.00000 0.00000 0.01171 0.00000 0.00000 0.00000 -0.01746 0.00000 0.00000 0.02654 0.00000 0.00000 0.00132 -0.00293 0.00000 -0.01763 0.00000 0.00000 0.02718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01746 0.00000 0.00000 0.02654 0.00000 0.00000 0.02654 0.00000 0.00000 -0.40681 0.00000 0.00000 -0.00527 0.01171 0.00000 0.02718 0.00000 0.00000 -0.40920 0.00000 0.00000 0.00000 0.00000 0.00000 0.02654 0.00000 0.00000 -0.40681 Atom # 3 -0.72575 0.16669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ... 0.16669 0.04807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.88397 0.00000 0.00000 0.35327 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.88392 0.00000 0.00000 0.35336 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.88397 0.00000 0.00000 0.35327 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.35327 0.00000 0.00000 1.18351 0.00000 0.00000 0.00038 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.35336 0.00000 0.00000 1.18319 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.35327 0.00000 0.00000 1.18351 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00038 0.00000 0.00000 -0.13357 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13357 0.00000 0.00000 ... 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13349 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13357 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 1.97602 0.01652 0.00000 -0.11410 0.00000 0.00000 0.00582 0.00000 0.01652 0.00165 0.00000 0.03884 0.00000 0.00000 0.00059 0.00000 0.00000 0.00000 1.53705 0.00000 0.00000 0.02505 0.00000 0.00000 -0.11410 0.03884 0.00000 1.69123 0.00000 0.00000 0.02705 0.00000 0.00000 0.00000 0.00000 0.00000 1.53705 0.00000 0.00000 0.02505 0.00000 0.00000 0.02505 0.00000 0.00000 0.00073 0.00000 0.00000 0.00582 0.00059 0.00000 0.02705 0.00000 0.00000 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.02505 0.00000 0.00000 0.00073 Atom # 3 1.99739 -0.03416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00000 ... -0.03416 1.16670 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12761 0.00000 ... 0.00000 0.00000 2.01329 0.00000 0.00000 -0.03052 0.00000 0.00000 -0.01761 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 2.01593 0.00000 0.00000 -0.03580 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 2.01329 0.00000 0.00000 -0.03052 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.03052 0.00000 0.00000 0.03780 0.00000 0.00000 0.02823 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.03580 0.00000 0.00000 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.03052 0.00000 0.00000 0.03780 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.01761 0.00000 0.00000 0.02823 0.00000 0.00000 0.96081 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92819 0.00000 0.00000 ... -0.00043 0.12761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99243 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92819 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 78.658E-11; max= 10.676E-08 reduced coordinates (array xred) for 3 atoms 0.666666666667 0.333333333333 0.412861125063 0.666666666667 0.333333333333 -0.412861125063 0.333333333333 0.666666666667 0.500000000000 rms dE/dt= 6.6798E-01; max dE/dt= 1.4170E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 1.416992026476 2 -0.000000000000 -0.000000000000 -1.416992026476 3 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 1.84791702334059 0.00000000000002 7.60077331241185 2 1.84791702334059 0.00000000000002 -7.60077331241185 3 0.92395851167029 1.60034308629872 9.20500000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.04073003178517 2 0.00000000000000 0.00000000000000 0.04073003178517 3 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.9200321E-02 4.0730032E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -2.09442226827820 2 0.00000000000000 0.00000000000000 2.09442226827820 3 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.8732013E-01 2.0944223E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 1.889726132886 1.889726132886 1.889726132886 bohr = 1.000000000000 1.000000000000 1.000000000000 angstroms prteigrs : about to open file telast_2o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.07640 Average Vxc (hartree)= -0.16411 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 14, wtk= 0.01333, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.29816 -1.35179 -1.34177 -1.34177 -0.61082 -0.56421 -0.28517 -0.15692 -0.15692 -0.13940 -0.11392 -0.11392 -0.07930 0.05241 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.70389142173992E+01 hartree : 2.42658535836308E+02 xc : -1.67361004525362E+01 Ewald energy : 1.65353861114505E+02 psp_core : 2.12528985708277E+00 local_psp : -5.13660597848037E+02 spherical_terms : 1.51559070298595E+01 total_energy : -8.80641902454186E+01 total_energy_eV : -2.39634848508815E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.73382436965998E+01 Ewald energy : 1.65353861114505E+02 psp_core : 2.12528985708277E+00 xc_dc : -2.46888192454259E+02 spherical_terms : 8.68309481614489E+00 total_energy_dc : -8.80641903631259E+01 total_energy_dc_eV : -2.39634848829113E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.94930101E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.94930101E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.23341562E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 6.0137E+00 GPa] - sigma(1 1)= -5.73504060E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.73504060E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.57093451E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 20, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 3, nkpt: 38, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6311, } cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, } electrons: {nelect: 2.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.2380856 -3.0242102 0.0000000 G(1)= 0.1909094 0.0000000 0.0000000 R(2)= 0.0000000 6.0484203 0.0000000 G(2)= 0.0954547 0.1653324 0.0000000 R(3)= 0.0000000 0.0000000 34.7898581 G(3)= 0.0000000 0.0000000 0.0287440 Unit cell volume ucvol= 1.1022173E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 160 ecut(hartree)= 24.200 => boxcut(ratio)= 2.07680 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 225 ecut(hartree)= 48.400 => boxcut(ratio)= 2.05593 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 4 2) idir= 2 ipert= 4 3) idir= 3 ipert= 4 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-18, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -43.714659384665 -4.371E+01 2.402E-01 0.000E+00 ETOT 2 -43.885496597934 -1.708E-01 3.240E-01 0.000E+00 ETOT 3 -43.890896887948 -5.400E-03 3.995E-02 0.000E+00 ETOT 4 -43.891239747971 -3.429E-04 4.740E-02 0.000E+00 ETOT 5 -43.891273994507 -3.425E-05 3.171E-02 0.000E+00 ETOT 6 -43.891281595786 -7.601E-06 3.171E-02 0.000E+00 ETOT 7 -43.891285035306 -3.440E-06 3.171E-02 0.000E+00 ETOT 8 -43.891287088347 -2.053E-06 3.171E-02 0.000E+00 ETOT 9 -43.891288400554 -1.312E-06 3.171E-02 0.000E+00 ETOT 10 -43.891289266472 -8.659E-07 3.171E-02 0.000E+00 ETOT 11 -43.891289842931 -5.765E-07 3.171E-02 0.000E+00 ETOT 12 -43.891290231456 -3.885E-07 3.171E-02 0.000E+00 ETOT 13 -43.891290494046 -2.626E-07 3.171E-02 0.000E+00 ETOT 14 -43.891290672874 -1.788E-07 3.171E-02 0.000E+00 ETOT 15 -43.891290794831 -1.220E-07 3.171E-02 0.000E+00 ETOT 16 -43.891290878455 -8.362E-08 3.171E-02 0.000E+00 ETOT 17 -43.891290935849 -5.739E-08 3.171E-02 0.000E+00 ETOT 18 -43.891290975403 -3.955E-08 3.171E-02 0.000E+00 ETOT 19 -43.891291002683 -2.728E-08 3.171E-02 0.000E+00 ETOT 20 -43.891291021560 -1.888E-08 3.171E-02 0.000E+00 ETOT 21 -43.891291034630 -1.307E-08 3.171E-02 0.000E+00 ETOT 22 -43.891291043704 -9.074E-09 3.171E-02 0.000E+00 ETOT 23 -43.891291050008 -6.304E-09 3.171E-02 0.000E+00 ETOT 24 -43.891291054397 -4.389E-09 3.171E-02 0.000E+00 ETOT 25 -43.891291057454 -3.057E-09 3.171E-02 0.000E+00 ETOT 26 -43.891291059587 -2.133E-09 3.171E-02 0.000E+00 ETOT 27 -43.891291061077 -1.490E-09 3.171E-02 0.000E+00 ETOT 28 -43.891291062119 -1.042E-09 3.171E-02 0.000E+00 ETOT 29 -43.891291062848 -7.289E-10 3.171E-02 0.000E+00 ETOT 30 -43.891291063358 -5.107E-10 3.171E-02 0.000E+00 ETOT 31 -43.891291063716 -3.579E-10 3.171E-02 0.000E+00 ETOT 32 -43.891291063967 -2.512E-10 3.171E-02 0.000E+00 ETOT 33 -43.891291064144 -1.763E-10 3.171E-02 0.000E+00 ETOT 34 -43.891291064268 -1.239E-10 3.171E-02 0.000E+00 ETOT 35 -43.891291064355 -8.705E-11 3.171E-02 0.000E+00 ETOT 36 -43.891291064416 -6.128E-11 3.171E-02 0.000E+00 ETOT 37 -43.891291064459 -4.312E-11 3.171E-02 0.000E+00 ETOT 38 -43.891291064489 -3.038E-11 3.171E-02 0.000E+00 ETOT 39 -43.891291064511 -2.134E-11 3.171E-02 0.000E+00 ETOT 40 -43.891291064526 -1.513E-11 3.171E-02 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 3.171E-02 exceeds tolwfr= 1.000E-18 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.373E-04; max= 31.708E-03 dfpt_looppert : ek2= 7.4820032378E+01 f-sum rule ratio= 8.6709992055E-01 (note : ecutsm/=0) prteigrs : about to open file telast_2t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 38 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 14, wtk= 0.01333, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.59706516E+01 eigvalue= 1.67315240E+01 local= -7.03836782E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.48764441E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 5.52764178E+00 enl0= -4.41972166E-01 enl1= -1.64190138E+01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.38912911E+01 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -3.24348414E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.4389129106E+02 Ha. Also 2DEtotal= -0.119434276927E+04 eV ( non-var. 2DEtotal : -4.3891213121E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-18, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -43.716328747474 -4.372E+01 2.402E-01 0.000E+00 ETOT 2 -43.885541830164 -1.692E-01 3.240E-01 0.000E+00 ETOT 3 -43.890899289742 -5.357E-03 3.995E-02 0.000E+00 ETOT 4 -43.891239918845 -3.406E-04 4.740E-02 0.000E+00 ETOT 5 -43.891274015537 -3.410E-05 3.700E-02 0.000E+00 ETOT 6 -43.891281600826 -7.585E-06 3.700E-02 0.000E+00 ETOT 7 -43.891285037018 -3.436E-06 3.700E-02 0.000E+00 ETOT 8 -43.891287089105 -2.052E-06 3.700E-02 0.000E+00 ETOT 9 -43.891288400955 -1.312E-06 3.700E-02 0.000E+00 ETOT 10 -43.891289266757 -8.658E-07 3.700E-02 0.000E+00 ETOT 11 -43.891289843168 -5.764E-07 3.700E-02 0.000E+00 ETOT 12 -43.891290231679 -3.885E-07 3.700E-02 0.000E+00 ETOT 13 -43.891290494262 -2.626E-07 3.700E-02 0.000E+00 ETOT 14 -43.891290673089 -1.788E-07 3.700E-02 0.000E+00 ETOT 15 -43.891290795046 -1.220E-07 3.700E-02 0.000E+00 ETOT 16 -43.891290878670 -8.362E-08 3.700E-02 0.000E+00 ETOT 17 -43.891290936064 -5.739E-08 3.700E-02 0.000E+00 ETOT 18 -43.891290975618 -3.955E-08 3.700E-02 0.000E+00 ETOT 19 -43.891291002899 -2.728E-08 3.700E-02 0.000E+00 ETOT 20 -43.891291021775 -1.888E-08 3.700E-02 0.000E+00 ETOT 21 -43.891291034846 -1.307E-08 3.700E-02 0.000E+00 ETOT 22 -43.891291043920 -9.074E-09 3.700E-02 0.000E+00 ETOT 23 -43.891291050224 -6.304E-09 3.700E-02 0.000E+00 ETOT 24 -43.891291054612 -4.389E-09 3.700E-02 0.000E+00 ETOT 25 -43.891291057669 -3.057E-09 3.700E-02 0.000E+00 ETOT 26 -43.891291059803 -2.133E-09 3.700E-02 0.000E+00 ETOT 27 -43.891291061293 -1.490E-09 3.700E-02 0.000E+00 ETOT 28 -43.891291062334 -1.042E-09 3.700E-02 0.000E+00 ETOT 29 -43.891291063063 -7.289E-10 3.700E-02 0.000E+00 ETOT 30 -43.891291063574 -5.107E-10 3.700E-02 0.000E+00 ETOT 31 -43.891291063932 -3.579E-10 3.700E-02 0.000E+00 ETOT 32 -43.891291064183 -2.512E-10 3.700E-02 0.000E+00 ETOT 33 -43.891291064359 -1.763E-10 3.700E-02 0.000E+00 ETOT 34 -43.891291064483 -1.239E-10 3.700E-02 0.000E+00 ETOT 35 -43.891291064570 -8.707E-11 3.700E-02 0.000E+00 ETOT 36 -43.891291064632 -6.127E-11 3.700E-02 0.000E+00 ETOT 37 -43.891291064675 -4.309E-11 3.700E-02 0.000E+00 ETOT 38 -43.891291064705 -3.040E-11 3.700E-02 0.000E+00 ETOT 39 -43.891291064726 -2.137E-11 3.700E-02 0.000E+00 ETOT 40 -43.891291064741 -1.508E-11 3.700E-02 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 3.700E-02 exceeds tolwfr= 1.000E-18 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.369E-04; max= 37.004E-03 dfpt_looppert : ek2= 7.4820032378E+01 f-sum rule ratio= 8.6710009068E-01 (note : ecutsm/=0) prteigrs : about to open file telast_2t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 38 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 14, wtk= 0.01333, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.59998984E+01 eigvalue= 1.67409927E+01 local= -7.04095679E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.48764569E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 5.51673544E+00 enl0= -4.43872269E-01 enl1= -1.64190207E+01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.38912911E+01 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -3.24348414E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.4389129106E+02 Ha. Also 2DEtotal= -0.119434276927E+04 eV ( non-var. 2DEtotal : -4.3891222907E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 3 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-18, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -0.99578477384480 -9.958E-01 2.120E-03 0.000E+00 ETOT 2 -0.99899038890451 -3.206E-03 8.473E-04 0.000E+00 ETOT 3 -0.99908614317832 -9.575E-05 7.804E-04 0.000E+00 ETOT 4 -0.99909303759169 -6.894E-06 7.803E-04 0.000E+00 ETOT 5 -0.99909385366235 -8.161E-07 7.803E-04 0.000E+00 ETOT 6 -0.99909407491153 -2.212E-07 7.803E-04 0.000E+00 ETOT 7 -0.99909418697365 -1.121E-07 7.803E-04 0.000E+00 ETOT 8 -0.99909425714126 -7.017E-08 7.803E-04 0.000E+00 ETOT 9 -0.99909430322958 -4.609E-08 7.803E-04 0.000E+00 ETOT 10 -0.99909433419586 -3.097E-08 7.803E-04 0.000E+00 ETOT 11 -0.99909435512497 -2.093E-08 7.803E-04 0.000E+00 ETOT 12 -0.99909436939909 -1.427E-08 7.803E-04 0.000E+00 ETOT 13 -0.99909437915668 -9.758E-09 7.803E-04 0.000E+00 ETOT 14 -0.99909438586500 -6.708E-09 7.803E-04 0.000E+00 ETOT 15 -0.99909439048389 -4.619E-09 7.803E-04 0.000E+00 ETOT 16 -0.99909439367715 -3.193E-09 7.803E-04 0.000E+00 ETOT 17 -0.99909439588740 -2.210E-09 7.803E-04 0.000E+00 ETOT 18 -0.99909439742198 -1.535E-09 7.803E-04 0.000E+00 ETOT 19 -0.99909439848847 -1.066E-09 7.803E-04 0.000E+00 ETOT 20 -0.99909439923143 -7.430E-10 7.803E-04 0.000E+00 ETOT 21 -0.99909439974942 -5.180E-10 7.803E-04 0.000E+00 ETOT 22 -0.99909440011126 -3.618E-10 7.803E-04 0.000E+00 ETOT 23 -0.99909440036418 -2.529E-10 7.803E-04 0.000E+00 ETOT 24 -0.99909440054125 -1.771E-10 7.803E-04 0.000E+00 ETOT 25 -0.99909440066528 -1.240E-10 7.803E-04 0.000E+00 ETOT 26 -0.99909440075227 -8.699E-11 7.803E-04 0.000E+00 ETOT 27 -0.99909440081332 -6.105E-11 7.803E-04 0.000E+00 ETOT 28 -0.99909440085620 -4.288E-11 7.803E-04 0.000E+00 ETOT 29 -0.99909440088634 -3.014E-11 7.803E-04 0.000E+00 ETOT 30 -0.99909440090754 -2.120E-11 7.803E-04 0.000E+00 ETOT 31 -0.99909440092245 -1.492E-11 7.803E-04 0.000E+00 ETOT 32 -0.99909440093296 -1.051E-11 7.803E-04 0.000E+00 ETOT 33 -0.99909440094036 -7.400E-12 7.803E-04 0.000E+00 ETOT 34 -0.99909440094558 -5.217E-12 7.803E-04 0.000E+00 ETOT 35 -0.99909440094926 -3.679E-12 7.803E-04 0.000E+00 ETOT 36 -0.99909440095185 -2.596E-12 7.803E-04 0.000E+00 ETOT 37 -0.99909440095368 -1.832E-12 7.803E-04 0.000E+00 ETOT 38 -0.99909440095498 -1.294E-12 7.803E-04 0.000E+00 ETOT 39 -0.99909440095589 -9.144E-13 7.803E-04 0.000E+00 ETOT 40 -0.99909440095654 -6.461E-13 7.803E-04 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 7.803E-04 exceeds tolwfr= 1.000E-18 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.575E-05; max= 78.030E-05 dfpt_looppert : ek2= 1.6961246485E+00 f-sum rule ratio= 8.6535701625E-01 (note : ecutsm/=0) prteigrs : about to open file telast_2t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 38 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 14, wtk= 0.01333, kpt= 0.0000 0.0000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Nine components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.90410091E+00 eigvalue= 4.04878227E-01 local= -1.52671970E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.46775336E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 6.83194494E-02 enl0= -4.68415137E-03 enl1= -3.77235773E-01 10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.99094401E-01 11 Contribution from 1st-order change of wavefunctions overlap eovl1 = -7.65985843E-02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9990944010E+00 Ha. Also 2DEtotal= -0.271867412568E+02 eV ( non-var. 2DEtotal : -9.9909315308E-01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 20, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 3, nkpt: 38, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 6311, } cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, } electrons: {nelect: 2.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfphon: 1, rfstrs: 3, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getddk/=0, take file _1WF from output of DATASET 2. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.2380856 -3.0242102 0.0000000 G(1)= 0.1909094 0.0000000 0.0000000 R(2)= 0.0000000 6.0484203 0.0000000 G(2)= 0.0954547 0.1653324 0.0000000 R(3)= 0.0000000 0.0000000 34.7898581 G(3)= 0.0000000 0.0000000 0.0287440 Unit cell volume ucvol= 1.1022173E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 160 ecut(hartree)= 24.200 => boxcut(ratio)= 2.07680 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 225 ecut(hartree)= 48.400 => boxcut(ratio)= 2.05593 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -open ddk wf file :telast_2o_DS2_1WF10 -open ddk wf file :telast_2o_DS2_1WF11 -open ddk wf file :telast_2o_DS2_1WF12 symkchk : k-point set has full space-group symmetry. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 3 ipert= 1 3) idir= 1 ipert= 3 4) idir= 3 ipert= 3 5) idir= 1 ipert= 6 6) idir= 2 ipert= 6 7) idir= 3 ipert= 6 8) idir= 1 ipert= 7 9) idir= 2 ipert= 7 10) idir= 3 ipert= 7 ================================================================================ The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 1 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-12, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -701760.65247417 -6.984E+05 3.645E+01 2.897E+17 ETOT 2 -49209390380.263 -4.921E+10 7.120E+05 2.045E+22 ETOT 3 -10552868127.241 3.866E+10 8.377E+05 1.082E+22 ETOT 4 -765158638.97658 9.788E+09 1.616E+05 1.174E+21 ETOT 5 -328606905.80232 4.366E+08 2.190E+05 2.164E+20 ETOT 6 -285982265.96698 4.262E+07 2.339E+04 1.552E+20 ETOT 7 -126967387.93959 1.590E+08 5.587E+04 7.697E+19 ETOT 8 -53706375.221736 7.326E+07 1.250E+04 2.930E+19 ETOT 9 -57720945.789142 -4.015E+06 2.587E+04 3.018E+19 ETOT 10 -94194367867.836 -9.414E+10 1.713E+07 3.913E+22 ETOT 11 -384991891410.32 -2.908E+11 6.568E+07 1.496E+23 ETOT 12 -36551214042.881 3.484E+11 2.122E+07 4.576E+22 ETOT 13 -205481270109.56 -1.689E+11 5.039E+06 9.851E+22 ETOT 14 -89283335120.502 1.162E+11 1.997E+07 6.265E+22 ETOT 15 -803690232494.15 -7.144E+11 9.567E+06 3.450E+23 ETOT 16 -450853856217.79 3.528E+11 3.788E+07 2.767E+23 ETOT 17 -2121346612896.9 -1.670E+12 3.431E+08 8.809E+23 ETOT 18 -7.34499723495663E+14 -7.324E+14 4.176E+10 3.065E+26 ETOT 19 -5.63337223721916E+14 1.712E+14 1.541E+11 3.093E+26 ETOT 20 -1.82127807321210E+14 3.812E+14 6.711E+10 9.866E+25 ETOT 21 -1.38585260115070E+15 -1.204E+15 1.148E+11 5.971E+26 ETOT 22 -1.85799200262427E+15 -4.721E+14 9.617E+10 8.497E+26 ETOT 23 -1.22152216435784E+16 -1.036E+16 4.086E+11 5.449E+27 ETOT 24 -4.72721586153121E+16 -3.506E+16 6.590E+11 2.157E+28 ETOT 25 -1.13397096852396E+17 -6.612E+16 3.492E+12 4.856E+28 ETOT 26 -1.56161417490567E+19 -1.550E+19 3.997E+14 6.457E+30 ETOT 27 -1.52792414370269E+18 1.409E+19 4.666E+14 1.734E+30 ETOT 28 -3.27796815393749E+18 -1.750E+18 1.481E+15 1.566E+30 ETOT 29 -5.63493846164628E+19 -5.307E+19 1.581E+16 2.231E+31 ETOT 30 -4.66932036183611E+19 9.656E+18 7.006E+15 2.440E+31 ETOT 31 -8.28079591771165E+20 -7.814E+20 2.533E+16 3.597E+32 ETOT 32 -4.75626230752273E+21 -3.928E+21 1.053E+17 2.005E+33 ETOT 33 -6.93628489422145E+21 -2.180E+21 1.750E+17 3.311E+33 ETOT 34 -5.71010084387757E+22 -5.016E+22 4.875E+18 2.420E+34 ETOT 35 -1.37611319784882E+22 4.334E+22 3.745E+18 1.049E+34 ETOT 36 -2.12580639293762E+23 -1.988E+23 1.409E+19 8.999E+34 ETOT 37 -1.86232926681585E+24 -1.650E+24 2.852E+20 7.471E+35 ETOT 38 -1.97315995886578E+24 -1.108E+23 6.801E+20 1.054E+36 ETOT 39 -9.26233829865064E+25 -9.065E+25 3.149E+21 3.864E+37 ETOT 40 -1.63474793427571E+26 -7.085E+25 2.236E+21 7.441E+37 -open ddk wf file :telast_2o_DS2_1WF10 -open ddk wf file :telast_2o_DS2_1WF11 -open ddk wf file :telast_2o_DS2_1WF12 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum energy difference= 7.085E+25 exceeds toldfe= 1.000E-12 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.274E+19; max= 22.365E+20 Fourteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.74607991E+23 eigvalue= 3.89349776E+22 local= -2.11855565E+22 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.29485447E+13 Hartree= 4.46508621E+22 xc= -1.63819784E+26 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 4.00619531E+21 enl0= 4.18198067E+21 enl1= -2.08088159E+09 10: eventually, PAW "on-site" Hxc contribution: epaw1= -2.06091073E+20 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.63474793E+26 11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.93338800E+01 fr.nonlo= 2.27092217E+01 Ewald= 2.30249777E+01 14,15 Frozen wf xc core corrections (1) and (2) frxc 1 = -3.52019884E+03 frxc 2 = 1.07659565E+02 16 Contribution from 1st-order change of wavefunctions overlap eovl1 = 1.94217951E+09 Resulting in : 2DEtotal= -0.1634747934E+27 Ha. Also 2DEtotal= -0.444837535539E+28 eV (2DErelax= -1.6347479343E+26 Ha. 2DEnonrelax= 0.0000000000E+00 Ha) ( non-var. 2DEtotal : -6.4733706143E+12 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 3 Found 6 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 12 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file telast_2o_DS1_WFK -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-12, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -1037909307.4337 -1.038E+09 5.840E+04 4.320E+20 ETOT 2 -1.03282047141665E+14 -1.033E+14 2.530E+11 4.337E+25 ETOT 3 -28256109110534. 7.503E+13 6.907E+10 1.546E+25 ETOT 4 -6779055822271.0 2.148E+13 5.338E+09 5.443E+24 ETOT 5 -1232993875674.2 5.546E+12 4.804E+09 2.241E+24