.Version 9.2.1 of ABINIT .(MPI version, prepared for a x86_64_linux_intel18.0 computer) .Copyright (C) 1998-2020 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 : Tue 16 Mar 2021. - ( at 20h48 ) - input file -> den.in - output file -> den.out - root for input files -> tmp/den_i - root for output files -> tmp/den_o - inpspheads : Reading pseudopotential header in XML form from - ../Cd.LDA_PW-JTH_2018.xml - inpspheads : Reading pseudopotential header in XML form from - ../Mn.LDA_PW-JTH_2018.xml - inpspheads : Reading pseudopotential header in XML form from - ../Te.LDA_PW-JTH_2018.xml Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 90 mpssoang = 3 mqgrid = 4211 natom = 64 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3 occopt = 1 xclevel = 1 - mband = 320 mffmem = 1 mkmem = 4 mpw = 784 nfft = 145800 nkpt = 4 Pmy_natom= 7 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 90 nfftf = 145800 ================================================================================ P This job should need less than 104.133 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 76.565 Mbytes ; DEN or POT disk file : 1.114 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 -------- - iomode 1 acell 2.3000000000E+01 2.3000000000E+01 2.3000000000E+01 Bohr amu 1.12411000E+02 5.49380500E+01 1.27600000E+02 densfor_pred 6 diemac 8.00000000E+00 diemix 1.00000000E-01 dilatmx 1.05000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 401 ionmov 2 ixc -1012 kpt 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8.7500000900E-01 3.7500000900E-01 1.2500000000E-01 3.7500000900E-01 3.7500000900E-01 6.2500002800E-01 8.7500000900E-01 3.7500000900E-01 6.2500002800E-01 3.7500000900E-01 1.2500000000E-01 8.7500000900E-01 8.7500000900E-01 1.2500000000E-01 8.7500000900E-01 3.7500000900E-01 1.2500000000E-01 3.7500000900E-01 8.7500000900E-01 1.2500000000E-01 3.7500000900E-01 3.7500000900E-01 6.2500002800E-01 8.7500000900E-01 8.7500000900E-01 6.2500002800E-01 8.7500000900E-01 3.7500000900E-01 6.2500002800E-01 3.7500000900E-01 8.7500000900E-01 6.2500002800E-01 3.7500000900E-01 3.7500000900E-01 znucl 48.00000 25.00000 52.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 50, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 64, nkpt: 4, mband: 320, nsppol: 1, nspinor: 1, nspden: 1, mpw: 784, } cutoff_energies: {ecut: 15.0, pawecutdg: 15.0, } electrons: {nelect: 6.24000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 17, paral_kgb: 1, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 23.0000000 0.0000000 0.0000000 G(1)= 0.0434783 0.0000000 0.0000000 R(2)= 0.0000000 23.0000000 0.0000000 G(2)= 0.0000000 0.0434783 0.0000000 R(3)= 0.0000000 0.0000000 23.0000000 G(3)= 0.0000000 0.0000000 0.0434783 Unit cell volume ucvol= 1.2167000E+04 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 90 ecut(hartree)= 16.538 => boxcut(ratio)= 2.13754 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 90 ecut(hartree)= 16.538 => boxcut(ratio)= 2.13754 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ../Cd.LDA_PW-JTH_2018.xml - pspatm: opening atomic psp file ../Cd.LDA_PW-JTH_2018.xml - pspatm : Reading pseudopotential header in XML form from ../Cd.LDA_PW-JTH_2018.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.50233826 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.13828E-03 BB= 0.66374E-02 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 = 2.31074885 mmax= 2000 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 1791 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 ../Mn.LDA_PW-JTH_2018.xml - pspatm: opening atomic psp file ../Mn.LDA_PW-JTH_2018.xml - pspatm : Reading pseudopotential header in XML form from ../Mn.LDA_PW-JTH_2018.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11191681 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.25326E-03 BB= 0.63316E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80270168 mmax= 2001 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 1782 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 3 psp file is ../Te.LDA_PW-JTH_2018.xml - pspatm: opening atomic psp file ../Te.LDA_PW-JTH_2018.xml - pspatm : Reading pseudopotential header in XML form from ../Te.LDA_PW-JTH_2018.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 2.31107438 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12836E-03 BB= 0.66747E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 2.10488624 mmax= 2000 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 1792 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 2.71758589E+06 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 784.000 784.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2699.2722587489 -2.699E+03 4.215E-02 2.031E+02 ETOT 2 -2710.1555366194 -1.088E+01 3.501E-03 5.700E+01 ETOT 3 -2710.2770145910 -1.215E-01 1.397E-03 3.749E+01 ETOT 4 -2710.3726165497 -9.560E-02 4.973E-04 9.758E+00 ETOT 5 -2710.4466106284 -7.399E-02 3.767E-04 9.747E+00 ETOT 6 -2710.5010398801 -5.443E-02 1.736E-04 1.106E+01 ETOT 7 -2710.5102863855 -9.247E-03 1.777E-04 1.585E+01 ETOT 8 -2710.4747730055 3.551E-02 8.998E-05 1.960E+01 ETOT 9 -2710.4224761107 5.230E-02 1.046E-04 1.564E+01 ETOT 10 -2710.3968166262 2.566E-02 6.504E-05 2.979E+00 ETOT 11 -2710.4056949763 -8.878E-03 5.352E-05 3.307E+00 ETOT 12 -2710.4085661453 -2.871E-03 3.463E-05 5.529E+00 ETOT 13 -2710.4072354541 1.331E-03 2.961E-05 5.432E+00 ETOT 14 -2710.3918867240 1.535E-02 2.689E-05 4.161E+00 ETOT 15 -2710.3923128532 -4.261E-04 2.791E-05 1.691E+00 ETOT 16 -2710.3932656321 -9.528E-04 2.743E-05 6.460E-01 ETOT 17 -2710.3926800065 5.856E-04 1.702E-05 3.293E-01 ETOT 18 -2710.3918901021 7.899E-04 2.113E-05 6.354E-01 ETOT 19 -2710.3917487990 1.413E-04 1.558E-05 7.867E-01 ETOT 20 -2710.3905262025 1.223E-03 1.610E-05 5.716E-01 ETOT 21 -2710.3904517038 7.450E-05 1.585E-05 4.064E-01 ETOT 22 -2710.3902818025 1.699E-04 2.022E-05 5.214E-02 ETOT 23 -2710.3904293658 -1.476E-04 1.513E-05 5.890E-02 ETOT 24 -2710.3904811061 -5.174E-05 1.455E-05 6.723E-02 ETOT 25 -2710.3904508003 3.031E-05 1.197E-05 1.864E-02 ETOT 26 -2710.3904436859 7.114E-06 1.220E-05 3.204E-02 ETOT 27 -2710.3904680082 -2.432E-05 1.178E-05 4.281E-02 ETOT 28 -2710.3904432733 2.473E-05 1.229E-05 2.402E-02 ETOT 29 -2710.3904369920 6.281E-06 1.285E-05 9.654E-03 ETOT 30 -2710.3904506144 -1.362E-05 1.271E-05 1.290E-02 ETOT 31 -2710.3904390906 1.152E-05 1.091E-05 6.615E-03 ETOT 32 -2710.3904447603 -5.670E-06 9.891E-06 2.829E-03 ETOT 33 -2710.3904467362 -1.976E-06 1.006E-05 2.659E-03 ETOT 34 -2710.3904485001 -1.764E-06 7.414E-06 4.828E-03 ETOT 35 -2710.3904473611 1.139E-06 9.151E-06 2.367E-03 ETOT 36 -2710.3904472091 1.520E-07 5.033E-06 2.751E-03 ETOT 37 -2710.3904485596 -1.350E-06 5.447E-06 2.484E-03 ETOT 38 -2710.3904485064 5.321E-08 4.348E-06 1.648E-03 ETOT 39 -2710.3904482967 2.097E-07 4.761E-06 7.634E-04 ETOT 40 -2710.3904484397 -1.430E-07 4.443E-06 1.420E-04 ETOT 41 -2710.3904487470 -3.074E-07 3.380E-06 2.255E-04 ETOT 42 -2710.3904489666 -2.195E-07 3.721E-06 7.540E-05 ETOT 43 -2710.3904491416 -1.751E-07 3.521E-06 8.010E-05 ETOT 44 -2710.3904491543 -1.265E-08 3.595E-06 1.682E-04 ETOT 45 -2710.3904493001 -1.459E-07 3.570E-06 1.241E-04 ETOT 46 -2710.3904493142 -1.403E-08 2.593E-06 5.467E-05 ETOT 47 -2710.3904493747 -6.055E-08 3.435E-06 2.996E-05 ETOT 48 -2710.3904494687 -9.400E-08 2.253E-06 7.180E-05 ETOT 49 -2710.3904493980 7.074E-08 3.519E-06 3.235E-05 ETOT 50 -2710.3904495133 -1.153E-07 2.617E-06 1.632E-05 ETOT 51 -2710.3904495250 -1.170E-08 3.028E-06 9.606E-06 ETOT 52 -2710.3904495631 -3.812E-08 2.775E-06 2.751E-05 ETOT 53 -2710.3904495787 -1.561E-08 3.067E-06 8.736E-06 ETOT 54 -2710.3904495914 -1.264E-08 1.912E-06 5.525E-06 ETOT 55 -2710.3904495862 5.214E-09 2.756E-06 8.316E-06 ETOT 56 -2710.3904496011 -1.491E-08 1.913E-06 3.890E-06 ETOT 57 -2710.3904496052 -4.170E-09 2.819E-06 2.505E-06 ETOT 58 -2710.3904496104 -5.196E-09 2.068E-06 2.125E-06 ETOT 59 -2710.3904496069 3.582E-09 2.391E-06 2.030E-06 ETOT 60 -2710.3904496120 -5.185E-09 2.311E-06 1.191E-06 ETOT 61 -2710.3904496155 -3.489E-09 1.997E-06 1.031E-06 ETOT 62 -2710.3904496157 -1.910E-10 2.524E-06 5.884E-07 At SCF step 62 nres2 = 5.88E-07 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.40037682E-05 sigma(3 2)= -8.94661120E-07 sigma(2 2)= 3.29873478E-05 sigma(3 1)= 9.65001219E-07 sigma(3 3)= 3.21929777E-05 sigma(2 1)= 6.69144952E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 23.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 23.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 23.0000000, ] lattice_lengths: [ 23.00000, 23.00000, 23.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.2167000E+04 convergence: {deltae: -1.910E-10, res2: 5.884E-07, residm: 2.524E-06, diffor: null, } etotal : -2.71039045E+03 entropy : 0.00000000E+00 fermie : -8.89667699E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.40037682E-05, 6.69144952E-07, 9.65001219E-07, ] - [ 6.69144952E-07, 3.29873478E-05, -8.94661120E-07, ] - [ 9.65001219E-07, -8.94661120E-07, 3.21929777E-05, ] pressure_GPa: -9.7270E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cd] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Cd] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Cd] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Cd] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Mn] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Mn] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Mn] - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Mn] - [ 0.0000E+00, 2.5000E-01, 2.5000E-01, Mn] - [ 0.0000E+00, 2.5000E-01, 7.5000E-01, Mn] - [ 0.0000E+00, 7.5000E-01, 2.5000E-01, Cd] - [ 0.0000E+00, 7.5000E-01, 7.5000E-01, Mn] - [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Mn] - [ 5.0000E-01, 2.5000E-01, 7.5000E-01, Mn] - [ 5.0000E-01, 7.5000E-01, 2.5000E-01, Cd] - [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Cd] - [ 2.5000E-01, 0.0000E+00, 2.5000E-01, Cd] - [ 2.5000E-01, 0.0000E+00, 7.5000E-01, Cd] - [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Cd] - [ 2.5000E-01, 5.0000E-01, 7.5000E-01, Mn] - [ 7.5000E-01, 0.0000E+00, 2.5000E-01, Cd] - [ 7.5000E-01, 0.0000E+00, 7.5000E-01, Cd] - [ 7.5000E-01, 5.0000E-01, 2.5000E-01, Cd] - [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Mn] - [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Mn] - [ 2.5000E-01, 2.5000E-01, 5.0000E-01, Mn] - [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Mn] - [ 2.5000E-01, 7.5000E-01, 5.0000E-01, Mn] - [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Mn] - [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Cd] - [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Cd] - [ 7.5000E-01, 7.5000E-01, 5.0000E-01, Cd] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Te] - [ 1.2500E-01, 1.2500E-01, 6.2500E-01, Te] - [ 1.2500E-01, 6.2500E-01, 1.2500E-01, Te] - [ 1.2500E-01, 6.2500E-01, 6.2500E-01, Te] - [ 6.2500E-01, 1.2500E-01, 1.2500E-01, Te] - [ 6.2500E-01, 1.2500E-01, 6.2500E-01, Te] - [ 6.2500E-01, 6.2500E-01, 1.2500E-01, Te] - [ 6.2500E-01, 6.2500E-01, 6.2500E-01, Te] - [ 8.7500E-01, 8.7500E-01, 1.2500E-01, Te] - [ 8.7500E-01, 8.7500E-01, 6.2500E-01, Te] - [ 8.7500E-01, 3.7500E-01, 1.2500E-01, Te] - [ 8.7500E-01, 3.7500E-01, 6.2500E-01, Te] - [ 3.7500E-01, 8.7500E-01, 1.2500E-01, Te] - [ 3.7500E-01, 8.7500E-01, 6.2500E-01, Te] - [ 3.7500E-01, 3.7500E-01, 1.2500E-01, Te] - [ 3.7500E-01, 3.7500E-01, 6.2500E-01, Te] - [ 8.7500E-01, 1.2500E-01, 8.7500E-01, Te] - [ 8.7500E-01, 1.2500E-01, 3.7500E-01, Te] - [ 8.7500E-01, 6.2500E-01, 8.7500E-01, Te] - [ 8.7500E-01, 6.2500E-01, 3.7500E-01, Te] - [ 3.7500E-01, 1.2500E-01, 8.7500E-01, Te] - [ 3.7500E-01, 1.2500E-01, 3.7500E-01, Te] - [ 3.7500E-01, 6.2500E-01, 8.7500E-01, Te] - [ 3.7500E-01, 6.2500E-01, 3.7500E-01, Te] - [ 1.2500E-01, 8.7500E-01, 8.7500E-01, Te] - [ 1.2500E-01, 8.7500E-01, 3.7500E-01, Te] - [ 1.2500E-01, 3.7500E-01, 8.7500E-01, Te] - [ 1.2500E-01, 3.7500E-01, 3.7500E-01, Te] - [ 6.2500E-01, 8.7500E-01, 8.7500E-01, Te] - [ 6.2500E-01, 8.7500E-01, 3.7500E-01, Te] - [ 6.2500E-01, 3.7500E-01, 8.7500E-01, Te] - [ 6.2500E-01, 3.7500E-01, 3.7500E-01, Te] cartesian_forces: # hartree/bohr - [ -8.39944275E-04, 3.39549718E-04, 4.52675366E-04, ] - [ 6.36422278E-04, -4.74453665E-05, -2.02037123E-04, ] - [ 1.17009589E-03, -7.85635025E-05, -4.26730060E-04, ] - [ -6.91295557E-04, 1.15817264E-04, -2.19115134E-04, ] - [ -2.53710528E-03, 6.67320915E-03, 1.44126214E-03, ] - [ -4.88014552E-03, 3.47401562E-03, 1.94728068E-03, ] - [ -4.81999105E-03, -7.84586303E-03, -6.10241275E-03, ] - [ -3.78775163E-03, -2.59728287E-03, 2.84820765E-03, ] - [ 1.40562335E-03, 2.10029572E-03, -2.25542966E-03, ] - [ 1.87749494E-03, 3.28976326E-03, 9.77568501E-04, ] - [ 2.80740836E-04, -1.56297868E-04, 1.25098532E-04, ] - [ 3.15717617E-03, -2.72763217E-03, 1.78084878E-03, ] - [ -2.38821918E-03, -1.69846531E-04, -2.57688868E-03, ] - [ -2.28484947E-03, 3.17239378E-03, 2.73074103E-03, ] - [ 5.68838937E-04, -4.61927074E-04, -3.54914984E-04, ] - [ 3.62100592E-04, 5.91082141E-05, 6.60321333E-04, ] - [ -7.76965047E-05, -6.61672970E-05, 4.98927751E-04, ] - [ 5.13673734E-04, 1.01621818E-03, -7.60198654E-04, ] - [ -3.47822818E-04, 1.45225877E-04, -8.32115139E-04, ] - [ 2.10430855E-03, -2.42679330E-03, 2.04079854E-04, ] - [ 3.09624378E-04, 1.06539961E-04, -1.96067187E-04, ] - [ -8.74802940E-04, 5.00654837E-05, 4.40607098E-04, ] - [ -1.20388829E-03, -8.70741817E-05, 3.38951974E-04, ] - [ -2.60094113E-03, -3.37659075E-03, 1.60728716E-03, ] - [ 5.21858681E-03, 2.18155766E-03, -2.34778345E-03, ] - [ 5.46478982E-03, 4.69967546E-04, 1.99219640E-03, ] - [ 2.36107946E-03, 1.81780369E-03, -5.48295531E-03, ] - [ 1.67592609E-03, -4.75594564E-03, 4.46049845E-03, ] - [ -3.91553379E-03, 1.52448069E-03, -1.92208602E-03, ] - [ -1.29539603E-03, 3.33042863E-05, -4.45004075E-06, ] - [ -1.02237392E-03, 5.55217089E-04, -2.18763053E-04, ] - [ 3.84306016E-04, -6.91125906E-04, 2.44255093E-04, ] - [ 1.14676535E-03, 4.88883532E-02, -3.01289778E-04, ] - [ -1.41938205E-03, 4.76603961E-02, 1.65205972E-04, ] - [ 2.25973649E-02, 2.27379715E-02, -2.19251988E-02, ] - [ 2.63255859E-02, 2.56773711E-02, 2.48249461E-02, ] - [ -2.50885782E-02, 2.41077924E-02, -2.38397379E-02, ] - [ -4.76133134E-02, -4.44902626E-04, 1.97046318E-04, ] - [ -2.18003971E-02, -2.24930944E-02, -2.20385523E-02, ] - [ 5.22070943E-04, -4.74889007E-02, -4.22112979E-04, ] - [ 1.96593454E-04, 3.60188347E-04, 2.79225245E-04, ] - [ 2.29543819E-02, -2.27153451E-02, 2.26937628E-02, ] - [ -5.67466425E-04, -5.04380573E-02, 1.93465509E-03, ] - [ 5.92514765E-04, -6.54915585E-04, 4.90903910E-02, ] - [ -4.12434358E-04, 4.68226289E-04, -4.82257220E-02, ] - [ 6.08492842E-04, -3.60375771E-05, -5.01211070E-02, ] - [ 2.45609103E-02, -2.42459726E-02, -2.31345376E-02, ] - [ -2.25363225E-04, 9.92995958E-04, -1.39043864E-03, ] - [ 7.66531517E-04, 4.73805747E-02, -8.15472333E-04, ] - [ 2.30178205E-02, 2.28471746E-02, -2.38889537E-02, ] - [ 1.17061840E-04, 6.72925166E-05, -4.95320078E-02, ] - [ -1.25222007E-05, 4.88897171E-04, 1.47091542E-04, ] - [ 2.42242190E-02, 2.32197255E-02, 2.48142483E-02, ] - [ 2.49284945E-02, 2.44704748E-02, 2.45001769E-02, ] - [ -2.42560951E-02, -2.26935553E-02, 2.53017906E-02, ] - [ -3.32941421E-05, -6.26796172E-05, 4.94926077E-02, ] - [ 2.32051715E-04, -5.14211709E-02, -1.67229006E-04, ] - [ 2.18162030E-02, -2.23916587E-02, 2.28418995E-02, ] - [ 2.31713093E-02, -2.49490824E-02, -2.40690825E-02, ] - [ 4.81798806E-05, -4.90287345E-02, -5.82578320E-04, ] - [ -2.15456916E-02, 2.29268043E-02, 2.29794260E-02, ] - [ -2.32216281E-02, 2.34924158E-02, 2.26547516E-02, ] - [ 6.30818211E-04, 1.14979720E-03, -4.89508724E-04, ] - [ -4.61842344E-02, 4.91678021E-04, 1.77444150E-04, ] force_length_stats: {min: 3.44810213E-04, max: 5.14219665E-02, mean: 2.12369223E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.64002683 2 2.50234 10.64240581 3 2.50234 10.64190984 4 2.50234 10.63829308 5 2.11192 13.18710430 6 2.11192 13.18614221 7 2.11192 13.18744429 8 2.11192 13.18586101 9 2.11192 13.17692826 10 2.11192 13.17752306 11 2.50234 10.66229654 12 2.11192 13.17819398 13 2.11192 13.18011924 14 2.11192 13.17814420 15 2.50234 10.66402342 16 2.50234 10.66270617 17 2.50234 10.66254601 18 2.50234 10.66143724 19 2.50234 10.66131074 20 2.11192 13.17908156 21 2.50234 10.66229602 22 2.50234 10.66345321 23 2.50234 10.66285889 24 2.11192 13.17862527 25 2.11192 13.17778643 26 2.11192 13.17784421 27 2.11192 13.17738999 28 2.11192 13.17877923 29 2.11192 13.17902666 30 2.50234 10.66406197 31 2.50234 10.66215161 32 2.50234 10.66304815 33 2.31107 3.21811532 34 2.31107 3.21938524 35 2.31107 3.25274685 36 2.31107 3.18526058 37 2.31107 3.18768783 38 2.31107 3.21926549 39 2.31107 3.25280296 40 2.31107 3.21992708 41 2.31107 3.28290951 42 2.31107 3.25227531 43 2.31107 3.21708868 44 2.31107 3.21790191 45 2.31107 3.21756189 46 2.31107 3.21490585 47 2.31107 3.18557740 48 2.31107 3.15419133 49 2.31107 3.21993995 50 2.31107 3.25083531 51 2.31107 3.21836615 52 2.31107 3.28363396 53 2.31107 3.18408929 54 2.31107 3.18669278 55 2.31107 3.18532323 56 2.31107 3.21725336 57 2.31107 3.21521221 58 2.31107 3.25420401 59 2.31107 3.18775266 60 2.31107 3.21701774 61 2.31107 3.25338427 62 2.31107 3.25204074 63 2.31107 3.15435463 64 2.31107 3.22097021 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 165.887214174024422 Compensation charge over fft grid = 165.887381733445864 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30857 -1.81394 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00003 0.00000 0.00001 ... -1.81394 10.52292 0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00005 0.00012 -0.00015 -0.00001 -0.00007 ... -0.00000 0.00002 0.06805 -0.00000 0.00000 -0.32588 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00004 ... 0.00000 -0.00001 -0.00000 0.06805 0.00000 0.00003 -0.32588 0.00001 -0.00004 -0.00001 0.00001 0.00002 ... -0.00000 -0.00001 0.00000 0.00000 0.06805 -0.00002 0.00001 -0.32588 -0.00001 -0.00004 -0.00001 0.00000 ... -0.00002 0.00001 -0.32588 0.00003 -0.00002 4.71343 -0.00030 0.00023 -0.00006 0.00003 0.00000 0.00086 ... 0.00002 -0.00006 0.00003 -0.32588 0.00001 -0.00030 4.71344 -0.00013 0.00086 -0.00001 0.00003 -0.00006 ... 0.00003 -0.00005 -0.00002 0.00001 -0.32588 0.00023 -0.00013 4.71339 -0.00001 0.00086 0.00003 0.00003 ... -0.00002 0.00012 0.00002 -0.00004 -0.00001 -0.00006 0.00086 -0.00001 -0.69833 -0.00003 -0.00005 -0.00007 ... 0.00003 -0.00015 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00086 -0.00003 -0.69832 -0.00003 0.00006 ... 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00003 -0.69829 -0.00001 ... 0.00001 -0.00007 -0.00004 0.00002 0.00000 0.00086 -0.00006 0.00003 -0.00007 0.00006 -0.00001 -0.69836 ... ... only 12 components have been written... Atom # 64 -1.66848 4.61999 -0.00001 0.00001 0.00049 0.00006 -0.00004 -0.00293 4.61999 -15.29000 0.00003 -0.00002 -0.00142 -0.00018 0.00013 0.00846 -0.00001 0.00003 -0.45720 -0.00009 -0.00000 2.49071 0.00051 0.00002 0.00001 -0.00002 -0.00009 -0.45721 0.00000 0.00051 2.49074 -0.00001 0.00049 -0.00142 -0.00000 0.00000 -0.45720 0.00002 -0.00001 2.49068 0.00006 -0.00018 2.49071 0.00051 0.00002 -15.80128 -0.00285 -0.00011 -0.00004 0.00013 0.00051 2.49074 -0.00001 -0.00285 -15.80147 0.00006 -0.00293 0.00846 0.00002 -0.00001 2.49068 -0.00011 0.00006 -15.80105 Augmentation waves occupancies Rhoij: Atom # 1 1.18174 -0.01300 0.00118 -0.01094 0.00471 -0.00006 -0.00001 -0.00002 0.00142 -0.00085 -0.00061 -0.00186 ... -0.01300 0.00016 0.00020 -0.00014 0.00018 0.00000 -0.00000 0.00000 0.00069 -0.00085 0.00003 -0.00040 ... 0.00118 0.00020 1.15032 -0.01370 0.00960 0.01156 -0.00008 0.00008 0.00388 -0.00410 -0.00063 -0.07552 ... -0.01094 -0.00014 -0.01370 1.18944 0.00507 -0.00008 0.01177 -0.00002 -0.07909 -0.00077 0.00086 0.00483 ... 0.00471 0.00018 0.00960 0.00507 1.18045 0.00008 -0.00002 0.01174 0.00057 -0.07778 0.00102 -0.00303 ... -0.00006 0.00000 0.01156 -0.00008 0.00008 0.00014 -0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00048 ... -0.00001 -0.00000 -0.00008 0.01177 -0.00002 -0.00000 0.00014 -0.00000 0.00046 0.00001 -0.00004 0.00003 ... -0.00002 0.00000 0.00008 -0.00002 0.01174 0.00000 -0.00000 0.00014 0.00002 0.00046 0.00000 -0.00006 ... 0.00142 0.00069 0.00388 -0.07909 0.00057 0.00002 0.00046 0.00002 1.99096 -0.00057 -0.00006 -0.00065 ... -0.00085 -0.00085 -0.00410 -0.00077 -0.07778 -0.00005 0.00001 0.00046 -0.00057 1.99089 -0.00006 0.00078 ... -0.00061 0.00003 -0.00063 0.00086 0.00102 -0.00001 -0.00004 0.00000 -0.00006 -0.00006 1.99020 0.00005 ... -0.00186 -0.00040 -0.07552 0.00483 -0.00303 0.00048 0.00003 -0.00006 -0.00065 0.00078 0.00005 1.98890 ... ... only 12 components have been written... Atom # 64 1.90103 0.01087 0.00020 -0.00098 0.00286 0.00003 -0.00001 -0.00038 0.01087 0.00062 -0.00002 0.00009 0.00160 0.00000 -0.00000 0.00010 0.00020 -0.00002 1.52117 0.00506 0.00332 0.01006 -0.00039 -0.00001 -0.00098 0.00009 0.00506 1.52750 -0.00272 -0.00039 0.00996 0.00001 0.00286 0.00160 0.00332 -0.00272 1.51674 -0.00001 0.00001 0.01006 0.00003 0.00000 0.01006 -0.00039 -0.00001 0.00011 -0.00003 -0.00000 -0.00001 -0.00000 -0.00039 0.00996 0.00001 -0.00003 0.00011 0.00000 -0.00038 0.00010 -0.00001 0.00001 0.01006 -0.00000 0.00000 0.00011 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.15000000000000E+01 0.00000000000000E+00 1.15000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 1.15000000000000E+01 1.15000000000000E+01 1.15000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 1.15000000000000E+01 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2.44255092539671E-04 1.14676535442505E-03 4.88883532103248E-02 -3.01289778160112E-04 -1.41938205223468E-03 4.76603960841130E-02 1.65205971795912E-04 2.25973649215723E-02 2.27379715150592E-02 -2.19251987783051E-02 2.63255858948080E-02 2.56773711216806E-02 2.48249461144863E-02 -2.50885781785621E-02 2.41077924463924E-02 -2.38397378719951E-02 -4.76133133901061E-02 -4.44902625669002E-04 1.97046318155591E-04 -2.18003971101192E-02 -2.24930943979596E-02 -2.20385523044322E-02 5.22070943347936E-04 -4.74889006594833E-02 -4.22112979331956E-04 1.96593453709650E-04 3.60188346669299E-04 2.79225245447020E-04 2.29543819477303E-02 -2.27153451373655E-02 2.26937627850162E-02 -5.67466425232359E-04 -5.04380573192265E-02 1.93465508527447E-03 5.92514765411627E-04 -6.54915584934812E-04 4.90903909887704E-02 -4.12434358119820E-04 4.68226288587440E-04 -4.82257220112693E-02 6.08492841935527E-04 -3.60375771021464E-05 -5.01211070078459E-02 2.45609103290426E-02 -2.42459726417277E-02 -2.31345376197624E-02 -2.25363224679284E-04 9.92995958288303E-04 -1.39043863816961E-03 7.66531516717933E-04 4.73805746790696E-02 -8.15472332996979E-04 2.30178204695541E-02 2.28471746215848E-02 -2.38889537167945E-02 1.17061840366404E-04 6.72925166003499E-05 -4.95320078050964E-02 -1.25222007186235E-05 4.88897171178070E-04 1.47091541793103E-04 2.42242190421702E-02 2.32197254798250E-02 2.48142483404249E-02 2.49284945383130E-02 2.44704748094324E-02 2.45001768832319E-02 -2.42560951469265E-02 -2.26935553033748E-02 2.53017906182012E-02 -3.32941420790362E-05 -6.26796172231812E-05 4.94926076859390E-02 2.32051715219704E-04 -5.14211709323694E-02 -1.67229006416600E-04 2.18162029580237E-02 -2.23916587227173E-02 2.28418994769569E-02 2.31713092782242E-02 -2.49490823713150E-02 -2.40690824568904E-02 4.81798806345159E-05 -4.90287344526017E-02 -5.82578319765704E-04 -2.15456915826387E-02 2.29268043420822E-02 2.29794260166398E-02 -2.32216280975674E-02 2.34924158340226E-02 2.26547515807207E-02 6.30818211371965E-04 1.14979719506021E-03 -4.89508724492358E-04 -4.61842344434117E-02 4.91678021043001E-04 1.77444149669589E-04 Reduced forces (fred) 1.93187183199371E-02 -7.80964350811174E-03 -1.04115334156903E-02 -1.46377123912617E-02 1.09124343033520E-03 4.64685382503365E-03 -2.69122053766347E-02 1.80696055825798E-03 9.81479137161302E-03 1.58997978017279E-02 -2.66379706545234E-03 5.03964808638397E-03 5.83534215369034E-02 -1.53483810515483E-01 -3.31490293070153E-02 1.12243346958115E-01 -7.99023592639388E-02 -4.47874557496444E-02 1.10859794172829E-01 1.80454849691631E-01 1.40355493319795E-01 8.71182875767475E-02 5.97375059650402E-02 -6.55087758852920E-02 -3.23293369698273E-02 -4.83068016582347E-02 5.18748822933219E-02 -4.31823836570020E-02 -7.56645549305119E-02 -2.24840755205425E-02 -6.45703921870690E-03 3.59485095453694E-03 -2.87726623180474E-03 -7.26150518026467E-02 6.27355400053925E-02 -4.09595218951795E-02 5.49290411714944E-02 3.90647021423605E-03 5.92684397361039E-02 5.25515377643159E-02 -7.29650569280887E-02 -6.28070437774586E-02 -1.30832955563230E-02 1.06243227000693E-02 8.16304463845164E-03 -8.32831361495698E-03 -1.35948892321319E-03 -1.51873906579155E-02 1.78701960919197E-03 1.52184783016577E-03 -1.14753382671276E-02 -1.18144958801459E-02 -2.33730181072092E-02 1.74845690429240E-02 7.99992480292472E-03 -3.34019517404970E-03 1.91386481944540E-02 -4.83990967613057E-02 5.58162459535867E-02 -4.69383664022530E-03 -7.12136068690028E-03 -2.45041910521778E-03 4.50954529746216E-03 2.01204676188396E-02 -1.15150612408234E-03 -1.01339632436404E-02 2.76894307404313E-02 2.00270617807896E-03 -7.79589540433517E-03 5.98216459276206E-02 7.76615871506392E-02 -3.69676047719728E-02 -1.20027496583467E-01 -5.01758262192851E-02 5.39990193387830E-02 -1.25690165916452E-01 -1.08092535480711E-02 -4.58205171614654E-02 -5.43048276837420E-02 -4.18094847989163E-02 1.26107972026084E-01 -3.85463000524239E-02 1.09386749797950E-01 -1.02591464412306E-01 9.00572771743284E-02 -3.50630559195367E-02 4.42079785231175E-02 2.97941087489298E-02 -7.65998585709244E-04 1.02350937328579E-04 2.35146002592996E-02 -1.27699930392209E-02 5.03155020753430E-03 -8.83903837762626E-03 1.58958958371097E-02 -5.61786712841243E-03 -2.63756031517761E-02 -1.12443212383747E+00 6.92966489768257E-03 3.26457872013977E-02 -1.09618910993460E+00 -3.79973735130599E-03 -5.19739393196164E-01 -5.22973344846361E-01 5.04279571901017E-01 -6.05488475580585E-01 -5.90579535798653E-01 -5.70973760633186E-01 5.77037298106929E-01 -5.54479226267025E-01 5.48313971055888E-01 1.09510620797244E+00 1.02327603903870E-02 -4.53206531757858E-03 5.01409133532742E-01 5.17341171153070E-01 5.06886703001941E-01 -1.20076316970025E-02 1.09224471516812E+00 9.70859852463498E-03 -4.52164943532195E-03 -8.28433197339387E-03 -6.42218064528146E-03 -5.27950784797797E-01 5.22452938159406E-01 -5.21956544055372E-01 1.30517277803442E-02 1.16007531834221E+00 -4.44970669613129E-02 -1.36278396044674E-02 1.50630584535007E-02 -1.12907899274172E+00 9.48599023675587E-03 -1.07692046375111E-02 1.10919160625919E+00 -1.39953353645171E-02 8.28864273349368E-04 1.15278546118046E+00 -5.64900937567981E-01 5.57657370759738E-01 5.32094365254534E-01 5.18335416762354E-03 -2.28389070406310E-02 3.19800886779010E-02 -1.76302248845125E-02 -1.08975321761860E+00 1.87558636589305E-02 -5.29409870799744E-01 -5.25485016296449E-01 5.49445935486273E-01 -2.69242232842728E-03 -1.54772788180805E-03 1.13923617951722E+00 2.88010616528341E-04 -1.12446349370956E-02 -3.38310546124138E-03 -5.57157037969915E-01 -5.34053686035976E-01 -5.70727711829772E-01 -5.73355374381198E-01 -5.62820920616946E-01 -5.63504068314334E-01 5.57890188379309E-01 5.21951771977620E-01 -5.81941184218627E-01 7.65765267817832E-04 1.44163119613317E-03 -1.13832997677660E+00 -5.33718945005318E-03 1.18268693144450E+00 3.84626714758181E-03 -5.01772668034546E-01 5.15008150622498E-01 -5.25363687970008E-01 -5.32940113399157E-01 5.73828894540246E-01 5.53588896508479E-01 -1.10813725459387E-03 1.12766089240984E+00 1.33993013546112E-02 4.95550906400691E-01 -5.27316499867892E-01 -5.28526798382715E-01 5.34097446244050E-01 -5.40325564182521E-01 -5.21059286356577E-01 -1.45088188615552E-02 -2.64453354863848E-02 1.12587006633242E-02 1.06223739219847E+00 -1.13085944839890E-02 -4.08121544240054E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 2.30000000000000E+01 2.30000000000000E+01 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.30000000000000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.21670000000000E+04 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 2.30000000000000E+01 2.30000000000000E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.40037682090455E-05 6.69144952128728E-07 9.65001218848647E-07 6.69144952128728E-07 3.29873477866623E-05 -8.94661119544335E-07 9.65001218848647E-07 -8.94661119544335E-07 3.21929776608811E-05 Total energy (etotal) [Ha]= -2.71039044961572E+03 --- Iteration: ( 2/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2710.4466337636 -2.710E+03 4.497E-06 5.046E-02 ETOT 2 -2710.4469329621 -2.992E-04 2.325E-06 2.817E-01 ETOT 3 -2710.4464867931 4.462E-04 1.725E-06 2.580E-02 ETOT 4 -2710.4465859599 -9.917E-05 1.908E-06 2.709E-02 ETOT 5 -2710.4465671463 1.881E-05 1.319E-06 1.765E-02 ETOT 6 -2710.4465647860 2.360E-06 1.540E-06 1.344E-02 ETOT 7 -2710.4465696940 -4.908E-06 1.647E-06 3.028E-02 ETOT 8 -2710.4465502315 1.946E-05 1.835E-06 1.392E-02 ETOT 9 -2710.4465515435 -1.312E-06 1.231E-06 7.640E-03 ETOT 10 -2710.4465498788 1.665E-06 1.355E-06 2.665E-03 ETOT 11 -2710.4465513749 -1.496E-06 1.008E-06 9.692E-04 ETOT 12 -2710.4465515898 -2.148E-07 1.091E-06 6.553E-04 ETOT 13 -2710.4465519503 -3.605E-07 1.095E-06 3.102E-04 ETOT 14 -2710.4465519117 3.862E-08 8.289E-07 3.494E-04 ETOT 15 -2710.4465518231 8.852E-08 1.028E-06 1.595E-04 ETOT 16 -2710.4465518138 9.320E-09 6.810E-07 2.565E-04 ETOT 17 -2710.4465516815 1.323E-07 9.674E-07 8.136E-05 ETOT 18 -2710.4465515639 1.176E-07 6.848E-07 7.174E-05 ETOT 19 -2710.4465514811 8.276E-08 8.649E-07 9.159E-05 ETOT 20 -2710.4465514647 1.647E-08 6.177E-07 1.576E-04 ETOT 21 -2710.4465513349 1.297E-07 8.410E-07 9.934E-05 ETOT 22 -2710.4465512583 7.665E-08 6.780E-07 7.088E-05 ETOT 23 -2710.4465512711 -1.282E-08 7.113E-07 1.235E-04 ETOT 24 -2710.4465511400 1.311E-07 6.367E-07 1.165E-05 ETOT 25 -2710.4465512189 -7.883E-08 5.386E-07 4.494E-05 ETOT 26 -2710.4465511869 3.193E-08 7.165E-07 8.880E-06 ETOT 27 -2710.4465511945 -7.619E-09 4.394E-07 1.272E-05 ETOT 28 -2710.4465511910 3.511E-09 6.783E-07 3.077E-06 ETOT 29 -2710.4465511936 -2.558E-09 3.375E-07 2.125E-06 ETOT 30 -2710.4465511961 -2.466E-09 5.258E-07 2.210E-06 ETOT 31 -2710.4465511958 2.574E-10 3.250E-07 1.256E-06 ETOT 32 -2710.4465511950 8.240E-10 5.231E-07 7.114E-07 At SCF step 32 nres2 = 7.11E-07 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.64873741E-05 sigma(3 2)= -2.39926932E-07 sigma(2 2)= 3.41217421E-05 sigma(3 1)= 7.98843852E-07 sigma(3 3)= 3.37777188E-05 sigma(2 1)= 6.48758854E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.9765374, -0.0009234, -0.0013317, ] - [ -0.0009234, 22.9772387, 0.0012346, ] - [ -0.0013317, 0.0012346, 22.9777868, ] lattice_lengths: [ 22.97654, 22.97724, 22.97779, ] lattice_angles: [ 89.994, 90.007, 90.005, ] # degrees, (23, 13, 12) lattice_volume: 1.2130833E+04 convergence: {deltae: 8.240E-10, res2: 7.114E-07, residm: 5.231E-07, diffor: null, } etotal : -2.71044655E+03 entropy : 0.00000000E+00 fermie : -8.85762702E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.64873741E-05, 6.48758854E-07, 7.98843852E-07, ] - [ 6.48758854E-07, 3.41217421E-05, -2.39926932E-07, ] - [ 7.98843852E-07, -2.39926932E-07, 3.37777188E-05, ] pressure_GPa: -1.0237E+00 xred : - [ -3.6519E-05, 1.4763E-05, 1.9682E-05, Cd] - [ 2.7671E-05, -2.0628E-06, 4.9999E-01, Cd] - [ 5.0874E-05, 5.0000E-01, -1.8553E-05, Cd] - [ -3.0056E-05, 5.0001E-01, 4.9999E-01, Cd] - [ 4.9989E-01, 2.9014E-04, 6.2664E-05, Mn] - [ 4.9979E-01, 1.5104E-04, 5.0008E-01, Mn] - [ 4.9979E-01, 4.9966E-01, -2.6532E-04, Mn] - [ 4.9984E-01, 4.9989E-01, 5.0012E-01, Mn] - [ 6.1114E-05, 2.5009E-01, 2.4990E-01, Mn] - [ 8.1630E-05, 2.5014E-01, 7.5004E-01, Mn] - [ 1.2206E-05, 7.4999E-01, 2.5001E-01, Cd] - [ 1.3727E-04, 7.4988E-01, 7.5008E-01, Mn] - [ 4.9990E-01, 2.4999E-01, 2.4989E-01, Mn] - [ 4.9990E-01, 2.5014E-01, 7.5012E-01, Mn] - [ 5.0002E-01, 7.4998E-01, 2.4998E-01, Cd] - [ 5.0002E-01, 7.5000E-01, 7.5003E-01, Cd] - [ 2.5000E-01, -2.8768E-06, 2.5002E-01, Cd] - [ 2.5002E-01, 4.4183E-05, 7.4997E-01, Cd] - [ 2.4998E-01, 5.0001E-01, 2.4996E-01, Cd] - [ 2.5009E-01, 4.9989E-01, 7.5001E-01, Mn] - [ 7.5001E-01, 4.6322E-06, 2.4999E-01, Cd] - [ 7.4996E-01, 2.1768E-06, 7.5002E-01, Cd] - [ 7.4995E-01, 5.0000E-01, 2.5001E-01, Cd] - [ 7.4989E-01, 4.9985E-01, 7.5007E-01, Mn] - [ 2.5023E-01, 2.5009E-01, -1.0208E-04, Mn] - [ 2.5024E-01, 2.5002E-01, 5.0009E-01, Mn] - [ 2.5010E-01, 7.5008E-01, -2.3839E-04, Mn] - [ 2.5007E-01, 7.4979E-01, 5.0019E-01, Mn] - [ 7.4983E-01, 2.5007E-01, -8.3569E-05, Mn] - [ 7.4994E-01, 2.5000E-01, 5.0000E-01, Cd] - [ 7.4996E-01, 7.5002E-01, -9.5114E-06, Cd] - [ 7.5002E-01, 7.4997E-01, 5.0001E-01, Cd] - [ 1.2505E-01, 1.2713E-01, 1.2499E-01, Te] - [ 1.2494E-01, 1.2707E-01, 6.2501E-01, Te] - [ 1.2598E-01, 6.2599E-01, 1.2405E-01, Te] - [ 1.2614E-01, 6.2612E-01, 6.2608E-01, Te] - [ 6.2391E-01, 1.2605E-01, 1.2396E-01, Te] - [ 6.2293E-01, 1.2498E-01, 6.2501E-01, Te] - [ 6.2405E-01, 6.2402E-01, 1.2404E-01, Te] - [ 6.2502E-01, 6.2294E-01, 6.2498E-01, Te] - [ 8.7501E-01, 8.7502E-01, 1.2501E-01, Te] - [ 8.7600E-01, 8.7401E-01, 6.2599E-01, Te] - [ 8.7498E-01, 3.7281E-01, 1.2508E-01, Te] - [ 8.7503E-01, 3.7497E-01, 6.2713E-01, Te] - [ 3.7498E-01, 8.7502E-01, 1.2290E-01, Te] - [ 3.7503E-01, 8.7500E-01, 6.2282E-01, Te] - [ 3.7607E-01, 3.7395E-01, 1.2399E-01, Te] - [ 3.7499E-01, 3.7504E-01, 6.2494E-01, Te] - [ 8.7503E-01, 1.2706E-01, 8.7496E-01, Te] - [ 8.7600E-01, 1.2599E-01, 3.7396E-01, Te] - [ 8.7501E-01, 6.2500E-01, 8.7285E-01, Te] - [ 8.7500E-01, 6.2502E-01, 3.7501E-01, Te] - [ 3.7605E-01, 1.2601E-01, 8.7608E-01, Te] - [ 3.7608E-01, 1.2606E-01, 3.7607E-01, Te] - [ 3.7395E-01, 6.2401E-01, 8.7610E-01, Te] - [ 3.7500E-01, 6.2500E-01, 3.7715E-01, Te] - [ 1.2501E-01, 8.7276E-01, 8.7499E-01, Te] - [ 1.2595E-01, 8.7403E-01, 3.7599E-01, Te] - [ 1.2601E-01, 3.7392E-01, 8.7395E-01, Te] - [ 1.2500E-01, 3.7287E-01, 3.7497E-01, Te] - [ 6.2406E-01, 8.7600E-01, 8.7600E-01, Te] - [ 6.2399E-01, 8.7602E-01, 3.7598E-01, Te] - [ 6.2503E-01, 3.7505E-01, 8.7498E-01, Te] - [ 6.2299E-01, 3.7502E-01, 3.7501E-01, Te] cartesian_forces: # hartree/bohr - [ 5.41483414E-04, 1.32997411E-03, -8.47860923E-04, ] - [ 8.81405009E-04, 5.06007834E-04, 3.05126612E-04, ] - [ 7.57385005E-04, -1.19613691E-03, -1.19529368E-03, ] - [ 1.17112712E-03, -4.55991046E-04, 1.40928155E-03, ] - [ -2.51879127E-03, 6.76273536E-03, 1.30208022E-03, ] - [ -4.76869118E-03, 3.77236171E-03, 1.67499638E-03, ] - [ -4.62398236E-03, -7.97793093E-03, -6.05469504E-03, ] - [ -3.79424665E-03, -2.82335886E-03, 3.06024585E-03, ] - [ 1.80372202E-03, 2.06523717E-03, -2.71605587E-03, ] - [ 2.21102141E-03, 3.83394954E-03, 1.32937650E-03, ] - [ 1.25450247E-03, -1.60342493E-04, 1.07121224E-04, ] - [ 3.70405149E-03, -3.44211472E-03, 1.79114181E-03, ] - [ -2.50313542E-03, -2.23871367E-04, -2.96892586E-03, ] - [ -2.52528392E-03, 3.97057399E-03, 3.21783556E-03, ] - [ -5.44629768E-04, -5.02095941E-04, -3.75868462E-04, ] - [ -6.53798906E-04, -9.57732817E-04, 5.79098065E-04, ] - [ 9.45047543E-04, 9.93373712E-04, 5.11817376E-04, ] - [ 9.81525989E-04, 1.38636649E-03, -5.63400586E-05, ] - [ 7.34792884E-04, -8.96607575E-04, -7.24936280E-04, ] - [ 2.51449862E-03, -2.70119203E-03, 2.32230995E-04, ] - [ -1.46796261E-03, 1.60193992E-03, -7.41840724E-04, ] - [ -6.63761053E-04, 1.07673767E-03, 2.00020151E-04, ] - [ -1.43328836E-03, -1.63442976E-03, -1.96838091E-04, ] - [ -3.03512120E-03, -3.95733690E-03, 1.99922355E-03, ] - [ 6.00904569E-03, 2.52820964E-03, -2.64432926E-03, ] - [ 6.17927662E-03, 7.71027943E-04, 2.31818852E-03, ] - [ 2.69688571E-03, 1.56448600E-03, -5.90733913E-03, ] - [ 1.96687562E-03, -5.19032402E-03, 4.96356914E-03, ] - [ -4.65491964E-03, 1.81156072E-03, -2.24242710E-03, ] - [ -1.52309884E-03, 4.65532888E-04, 5.26603378E-04, ] - [ -7.13604723E-04, -7.91293786E-04, -1.24862613E-03, ] - [ -9.28407823E-04, -4.69425976E-04, 1.22371376E-03, ] - [ 1.34062187E-03, 4.50037916E-02, -3.44954658E-04, ] - [ -1.29330879E-03, 4.39863511E-02, 2.99881064E-04, ] - [ 2.13214704E-02, 2.12868440E-02, -2.06471014E-02, ] - [ 2.37077364E-02, 2.28084570E-02, 2.23622255E-02, ] - [ -2.26226794E-02, 2.17100172E-02, -2.13286990E-02, ] - [ -4.40068252E-02, -5.02348672E-04, 3.10079687E-04, ] - [ -2.07108682E-02, -2.14572184E-02, -2.09777923E-02, ] - [ 3.49827022E-04, -4.38032856E-02, -3.29177098E-04, ] - [ 9.70846509E-06, 3.43231899E-04, 3.05081956E-04, ] - [ 2.14637948E-02, -2.09510453E-02, 2.15762236E-02, ] - [ -7.07410273E-04, -4.62299148E-02, 1.75765372E-03, ] - [ 3.79038250E-04, -6.44773125E-04, 4.51790803E-02, ] - [ -5.05046903E-04, 7.03255067E-04, -4.42437371E-02, ] - [ 5.08004645E-04, -4.08371549E-05, -4.61228358E-02, ] - [ 2.20247651E-02, -2.17094398E-02, -2.06134370E-02, ] - [ -3.44046891E-04, 1.00166772E-03, -1.21154215E-03, ] - [ 6.63743003E-04, 4.36230985E-02, -9.35691384E-04, ] - [ 2.14348304E-02, 2.16865664E-02, -2.23106909E-02, ] - [ -1.31933549E-04, 5.16961306E-05, -4.54988338E-02, ] - [ -4.95272278E-05, 1.15222050E-04, -1.20480555E-04, ] - [ 2.16515224E-02, 2.06161102E-02, 2.22338280E-02, ] - [ 2.22894944E-02, 2.18159611E-02, 2.19347253E-02, ] - [ -2.18603616E-02, -2.04825995E-02, 2.27005731E-02, ] - [ -1.32236885E-04, -2.72533196E-04, 4.54977192E-02, ] - [ 2.08896230E-04, -4.69345565E-02, -2.95496506E-04, ] - [ 2.08046329E-02, -2.09692351E-02, 2.15003582E-02, ] - [ 2.08709133E-02, -2.24593197E-02, -2.17695730E-02, ] - [ 1.22112360E-04, -4.50155914E-02, -4.03595424E-04, ] - [ -2.06673814E-02, 2.17770980E-02, 2.16049309E-02, ] - [ -2.18878864E-02, 2.23285311E-02, 2.14271950E-02, ] - [ 4.91164913E-04, 1.04231350E-03, -5.17631003E-04, ] - [ -4.27226869E-02, 5.12596204E-04, 1.51419381E-04, ] force_length_stats: {min: 1.73909836E-04, max: 4.69359515E-02, mean: 1.99571946E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.63466360 2 2.50234 10.64307239 3 2.50234 10.63244470 4 2.50234 10.63259779 5 2.11192 13.19217145 6 2.11192 13.19522181 7 2.11192 13.19050640 8 2.11192 13.19200513 9 2.11192 13.19750473 10 2.11192 13.19474008 11 2.50234 10.65520359 12 2.11192 13.19929235 13 2.11192 13.19564006 14 2.11192 13.19389833 15 2.50234 10.64703836 16 2.50234 10.64094338 17 2.50234 10.64084942 18 2.50234 10.63704995 19 2.50234 10.63969647 20 2.11192 13.19215915 21 2.50234 10.64798687 22 2.50234 10.64704854 23 2.50234 10.64871025 24 2.11192 13.19626274 25 2.11192 13.19479108 26 2.11192 13.19468426 27 2.11192 13.20138342 28 2.11192 13.20012519 29 2.11192 13.19376641 30 2.50234 10.64476866 31 2.50234 10.64999481 32 2.50234 10.65106335 33 2.31107 3.20803510 34 2.31107 3.20951900 35 2.31107 3.24467156 36 2.31107 3.16448699 37 2.31107 3.17911576 38 2.31107 3.20055874 39 2.31107 3.22791580 40 2.31107 3.20107455 41 2.31107 3.27630413 42 2.31107 3.24348130 43 2.31107 3.20727943 44 2.31107 3.20794639 45 2.31107 3.19875323 46 2.31107 3.19453896 47 2.31107 3.17624855 48 2.31107 3.14921378 49 2.31107 3.21008127 50 2.31107 3.24275750 51 2.31107 3.20917222 52 2.31107 3.27699514 53 2.31107 3.17628888 54 2.31107 3.17917115 55 2.31107 3.17777810 56 2.31107 3.19776133 57 2.31107 3.20493896 58 2.31107 3.24354988 59 2.31107 3.16212897 60 2.31107 3.20761311 61 2.31107 3.22889408 62 2.31107 3.23373920 63 2.31107 3.14961806 64 2.31107 3.20417171 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 165.901104310408556 Compensation charge over fft grid = 165.901368809880239 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30853 -1.81361 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 ... -1.81361 10.52024 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00010 0.00008 -0.00011 -0.00001 -0.00003 ... -0.00001 0.00003 0.06804 -0.00000 0.00000 -0.32595 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 ... 0.00001 -0.00004 -0.00000 0.06804 -0.00000 0.00002 -0.32595 0.00001 -0.00004 -0.00001 0.00001 0.00002 ... -0.00001 0.00002 0.00000 -0.00000 0.06804 -0.00001 0.00001 -0.32595 -0.00001 -0.00004 -0.00001 0.00001 ... -0.00003 0.00000 -0.32595 0.00002 -0.00001 4.71426 -0.00022 0.00015 -0.00009 0.00006 0.00000 0.00083 ... 0.00003 -0.00002 0.00002 -0.32595 0.00001 -0.00022 4.71429 -0.00006 0.00083 -0.00002 0.00005 -0.00009 ... 0.00003 -0.00010 -0.00001 0.00001 -0.32595 0.00015 -0.00006 4.71425 -0.00002 0.00083 0.00004 0.00006 ... -0.00002 0.00008 0.00002 -0.00004 -0.00001 -0.00009 0.00083 -0.00002 -0.69806 -0.00003 -0.00005 -0.00007 ... 0.00002 -0.00011 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00083 -0.00003 -0.69805 -0.00003 0.00006 ... 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00004 -0.00005 -0.00003 -0.69804 -0.00001 ... 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00083 -0.00009 0.00006 -0.00007 0.00006 -0.00001 -0.69810 ... ... only 12 components have been written... Atom # 64 -1.66855 4.62021 -0.00001 0.00001 0.00048 0.00007 -0.00004 -0.00283 4.62021 -15.29070 0.00003 -0.00002 -0.00137 -0.00020 0.00014 0.00819 -0.00001 0.00003 -0.45722 -0.00009 -0.00000 2.49081 0.00049 0.00002 0.00001 -0.00002 -0.00009 -0.45722 0.00000 0.00049 2.49084 -0.00001 0.00048 -0.00137 -0.00000 0.00000 -0.45721 0.00002 -0.00001 2.49075 0.00007 -0.00020 2.49081 0.00049 0.00002 -15.80191 -0.00275 -0.00011 -0.00004 0.00014 0.00049 2.49084 -0.00001 -0.00275 -15.80211 0.00007 -0.00283 0.00819 0.00002 -0.00001 2.49075 -0.00011 0.00007 -15.80157 Augmentation waves occupancies Rhoij: Atom # 1 1.18102 -0.01283 -0.00132 -0.00712 0.00009 -0.00010 0.00006 -0.00011 0.00056 0.00015 0.00031 -0.00060 ... -0.01283 0.00016 0.00023 -0.00023 0.00027 0.00000 -0.00000 0.00000 0.00053 -0.00070 0.00005 -0.00025 ... -0.00132 0.00023 1.13814 -0.02072 0.01543 0.01147 -0.00016 0.00015 0.00344 -0.00366 -0.00027 -0.07408 ... -0.00712 -0.00023 -0.02072 1.16449 -0.00171 -0.00016 0.01150 -0.00011 -0.07884 -0.00095 0.00105 0.00522 ... 0.00009 0.00027 0.01543 -0.00171 1.15545 0.00015 -0.00011 0.01147 0.00043 -0.07747 0.00149 -0.00329 ... -0.00010 0.00000 0.01147 -0.00016 0.00015 0.00014 -0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00047 ... 0.00006 -0.00000 -0.00016 0.01150 -0.00011 -0.00000 0.00014 -0.00000 0.00045 0.00002 -0.00004 0.00002 ... -0.00011 0.00000 0.00015 -0.00011 0.01147 0.00000 -0.00000 0.00014 0.00002 0.00045 -0.00000 -0.00006 ... 0.00056 0.00053 0.00344 -0.07884 0.00043 0.00002 0.00045 0.00002 1.99113 -0.00054 -0.00000 -0.00063 ... 0.00015 -0.00070 -0.00366 -0.00095 -0.07747 -0.00005 0.00002 0.00045 -0.00054 1.99105 -0.00005 0.00076 ... 0.00031 0.00005 -0.00027 0.00105 0.00149 -0.00001 -0.00004 -0.00000 -0.00000 -0.00005 1.99037 0.00008 ... -0.00060 -0.00025 -0.07408 0.00522 -0.00329 0.00047 0.00002 -0.00006 -0.00063 0.00076 0.00008 1.98920 ... ... only 12 components have been written... Atom # 64 1.90109 0.01090 0.00025 -0.00104 0.00061 0.00003 -0.00001 -0.00045 0.01090 0.00061 -0.00002 0.00010 0.00151 0.00000 -0.00000 0.00009 0.00025 -0.00002 1.52118 0.00861 0.00356 0.01005 -0.00024 -0.00002 -0.00104 0.00010 0.00861 1.52725 -0.00323 -0.00024 0.00997 0.00001 0.00061 0.00151 0.00356 -0.00323 1.51538 -0.00002 0.00001 0.01008 0.00003 0.00000 0.01005 -0.00024 -0.00002 0.00011 -0.00002 0.00000 -0.00001 -0.00000 -0.00024 0.00997 0.00001 -0.00002 0.00010 0.00000 -0.00045 0.00009 -0.00002 0.00001 0.01008 0.00000 0.00000 0.00011 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -8.39127279082599E-04 3.39271714536357E-04 4.52305036612088E-04 -3.00641829593886E-05 5.69881362042692E-04 1.14886915413137E+01 7.07220100817107E-04 1.14885408093746E+01 1.90926278288520E-04 -1.81814317808509E-03 1.14893523998273E+01 1.14892918816074E+01 1.14857338314480E+01 6.20507441968673E-03 7.74524461405555E-04 1.14827274296822E+01 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-9.12391312149357E-02 -7.39470047722176E-02 1.25127420402207E-02 1.15367394437637E-02 8.63652003221048E-03 1.50219218052908E-02 2.20047368603769E-02 -1.33060801267578E-02 -2.17123213180753E-02 -2.28247441624840E-02 -1.17603984984208E-02 -2.25508634310115E-02 -3.18538979889468E-02 1.29416530339875E-03 -1.68847895286402E-02 2.06031398552873E-02 1.66595168125338E-02 -5.77766567357653E-02 6.20679694385950E-02 -5.32947077098601E-03 3.37291892596098E-02 -3.68085956619516E-02 1.70419253268367E-02 1.52521913118111E-02 -2.47413184518690E-02 -4.59823369328183E-03 3.29302323073504E-02 3.75536021889536E-02 4.52301290009342E-03 6.97355838405502E-02 9.09234037208365E-02 -4.59368887006469E-02 -1.38068250001255E-01 -5.80824628704250E-02 6.07657149159861E-02 -1.41974581140703E-01 -1.77132491671066E-02 -5.32595647011827E-02 -6.19715174976804E-02 -3.59377846365123E-02 1.35739239144602E-01 -4.51901741512593E-02 1.19255002147654E-01 -1.14042806342391E-01 1.06952621842800E-01 -4.16261931074616E-02 5.15175764375411E-02 3.49966685108028E-02 -1.06987169173263E-02 -1.21027832466795E-02 1.63937721202402E-02 1.81826288561890E-02 2.86906918270891E-02 2.13327932129666E-02 1.07837445692562E-02 -2.81188906217424E-02 -3.07617505574385E-02 -1.03406119882514E+00 7.87251676425623E-03 2.97567749242035E-02 -1.01068645468348E+00 -6.94663244650592E-03 -4.89901401636760E-01 -4.89067716419737E-01 4.74426807845095E-01 -5.44670849600086E-01 -5.24081077760408E-01 -5.13831040237145E-01 5.19782484352129E-01 -4.98830804653894E-01 4.90029367662631E-01 1.01112441505364E+00 1.15015657507866E-02 -7.18292869570819E-03 4.75816287966275E-01 4.93034403750135E-01 4.82022152181244E-01 -8.07870085360858E-03 1.00647927928412E+00 7.61830800419565E-03 -2.22343685757388E-04 -7.88688898642695E-03 -7.01051898185030E-03 -4.93154297990921E-01 4.81390350987318E-01 -4.95719416498635E-01 1.62134896279797E-02 1.06223296643627E+00 -4.03308576703517E-02 -8.64941687202002E-03 1.47596764736865E-02 -1.03811397537906E+00 1.15459589933422E-02 -1.61047011807314E-02 1.01662161985614E+00 -1.17336472878508E-02 9.95738904621829E-04 1.05980141715040E+00 -5.06100337851803E-01 4.98868768727891E-01 4.73707295221409E-01 7.90431779862488E-03 -2.30143802231987E-02 2.78368623563828E-02 -1.52114795623468E-02 -1.00233658084128E+00 2.14471425976485E-02 -4.92507866701347E-01 -4.98250075361680E-01 5.12652068601140E-01 2.97083297946027E-03 -1.13178183347895E-03 1.04546226445347E+00 1.13791015712021E-03 -2.64738152795470E-03 2.76816830252726E-03 -4.97428367433417E-01 -4.73708742253228E-01 -5.10880780201732E-01 -5.12086045085608E-01 -5.01277044385380E-01 -5.04008694880467E-01 5.02286731253936E-01 4.70585365823046E-01 -5.21612753807654E-01 3.09868346403411E-03 6.20576523815746E-03 -1.04543673393318E+00 -4.84344585575986E-03 1.07842706658778E+00 6.84808083196740E-03 -4.78009157224423E-01 4.81807787530602E-01 -4.93977053225972E-01 -4.79591049591989E-01 5.16099301272658E-01 5.00272130200677E-01 -2.84782497155356E-03 1.03433460174582E+00 9.32946995690772E-03 4.74913741864308E-01 -5.00423337703632E-01 -4.96487905738731E-01 5.02956993954274E-01 -5.13094656169937E-01 -4.92406235854281E-01 -1.12849958236856E-02 -2.39483933712096E-02 1.18933820578590E-02 9.81620088815794E-01 -1.18176832729586E-02 -3.53680900582433E-03 Scale of Primitive Cell (acell) [bohr] 2.29765374570839E+01 2.29772387817528E+01 2.29777869171734E+01 Real space primitive translations (rprimd) [bohr] 2.29765373999358E+01 -9.23420033937645E-04 -1.33170168201113E-03 -9.23420033937645E-04 2.29772387300272E+01 1.23463234497118E-03 -1.33170168201113E-03 1.23463234497118E-03 2.29777868454140E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.21308326055300E+04 Angles (23,13,12)= [degrees] 8.99938426098398E+01 9.00066415779979E+01 9.00046055079604E+01 Lengths [Bohr] 2.29765374570839E+01 2.29772387817528E+01 2.29777869171734E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.64873740948748E-05 6.48758853616077E-07 7.98843852248525E-07 6.48758853616077E-07 3.41217420683111E-05 -2.39926931750315E-07 7.98843852248525E-07 -2.39926931750315E-07 3.37777187946683E-05 Total energy (etotal) [Ha]= -2.71044655119497E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-5.61016E-02 Relative =-2.06985E-05 --- Iteration: ( 3/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2710.7337676994 -2.711E+03 4.483E-05 2.713E+00 ETOT 2 -2710.7592860236 -2.552E-02 1.438E-05 7.728E+00 ETOT 3 -2710.6936612836 6.562E-02 4.543E-03 8.811E-01 ETOT 4 -2710.7440114646 -5.035E-02 9.749E-04 7.965E-01 ETOT 5 -2710.7548993983 -1.089E-02 1.117E-04 4.103E-01 ETOT 6 -2710.7587233290 -3.824E-03 3.862E-05 4.013E-01 ETOT 7 -2710.7614035090 -2.680E-03 6.326E-06 2.163E-01 ETOT 8 -2710.7627813315 -1.378E-03 1.080E-05 7.733E-02 ETOT 9 -2710.7628299902 -4.866E-05 2.884E-05 2.461E-02 ETOT 10 -2710.7629537767 -1.238E-04 4.075E-06 2.440E-02 ETOT 11 -2710.7629948762 -4.110E-05 3.255E-06 1.318E-02 ETOT 12 -2710.7629908965 3.980E-06 3.042E-06 2.130E-02 ETOT 13 -2710.7629639680 2.693E-05 2.973E-06 2.146E-03 ETOT 14 -2710.7629979313 -3.396E-05 1.875E-06 1.781E-03 ETOT 15 -2710.7630017724 -3.841E-06 2.046E-06 1.277E-03 ETOT 16 -2710.7630036570 -1.885E-06 1.396E-06 5.509E-04 ETOT 17 -2710.7630041646 -5.076E-07 1.355E-06 9.582E-04 ETOT 18 -2710.7630058602 -1.696E-06 1.010E-06 6.388E-04 ETOT 19 -2710.7630057646 9.562E-08 1.170E-06 4.625E-04 ETOT 20 -2710.7630064587 -6.941E-07 1.248E-06 1.215E-04 ETOT 21 -2710.7630070441 -5.854E-07 9.449E-07 7.550E-05 ETOT 22 -2710.7630075060 -4.619E-07 8.636E-07 1.097E-04 ETOT 23 -2710.7630080692 -5.631E-07 7.747E-07 6.061E-05 ETOT 24 -2710.7630083246 -2.554E-07 7.348E-07 2.446E-05 ETOT 25 -2710.7630084179 -9.335E-08 6.354E-07 2.133E-05 ETOT 26 -2710.7630084926 -7.469E-08 6.455E-07 5.722E-06 ETOT 27 -2710.7630085353 -4.272E-08 6.484E-07 2.407E-06 ETOT 28 -2710.7630085683 -3.299E-08 5.257E-07 4.360E-06 ETOT 29 -2710.7630085852 -1.689E-08 5.995E-07 1.559E-06 ETOT 30 -2710.7630086004 -1.523E-08 4.707E-07 1.605E-06 ETOT 31 -2710.7630086079 -7.421E-09 5.373E-07 9.376E-07 At SCF step 31 nres2 = 9.38E-07 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.83898068E-05 sigma(3 2)= 2.85228817E-06 sigma(2 2)= -3.75369865E-05 sigma(3 1)= -2.36510809E-06 sigma(3 3)= -4.02650400E-05 sigma(2 1)= 2.88614640E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.6469662, -0.0126662, -0.0158414, ] - [ -0.0126662, 22.6688232, 0.0058083, ] - [ -0.0158414, 0.0058083, 22.6725632, ] lattice_lengths: [ 22.64698, 22.66883, 22.67257, ] lattice_angles: [ 89.971, 90.080, 90.064, ] # degrees, (23, 13, 12) lattice_volume: 1.1639632E+04 convergence: {deltae: -7.421E-09, res2: 9.376E-07, residm: 5.373E-07, diffor: null, } etotal : -2.71076301E+03 entropy : 0.00000000E+00 fermie : -8.31252237E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.83898068E-05, 2.88614640E-07, -2.36510809E-06, ] - [ 2.88614640E-07, -3.75369865E-05, 2.85228817E-06, ] - [ -2.36510809E-06, 2.85228817E-06, -4.02650400E-05, ] pressure_GPa: 1.1395E+00 xred : - [ 2.5715E-04, 7.6305E-04, -4.4985E-04, Cd] - [ 5.2819E-04, 2.8065E-04, 5.0016E-01, Cd] - [ 4.8805E-04, 4.9933E-01, -6.9254E-04, Cd] - [ 6.1771E-04, 4.9975E-01, 5.0078E-01, Cd] - [ 4.9845E-01, 4.1510E-03, 8.0806E-04, Mn] - [ 4.9706E-01, 2.3020E-03, 5.0104E-01, Mn] - [ 4.9715E-01, 4.9510E-01, -3.7234E-03, Mn] - [ 4.9767E-01, 4.9828E-01, 5.0187E-01, Mn] - [ 1.0866E-03, 2.5127E-01, 2.4836E-01, Mn] - [ 1.3403E-03, 2.5233E-01, 7.5080E-01, Mn] - [ 7.1760E-04, 7.4990E-01, 2.5007E-01, Cd] - [ 2.2462E-03, 7.4792E-01, 7.5110E-01, Mn] - [ 4.9847E-01, 2.4987E-01, 2.4820E-01, Mn] - [ 4.9846E-01, 2.5240E-01, 7.5195E-01, Mn] - [ 4.9973E-01, 7.4969E-01, 2.4977E-01, Cd] - [ 4.9965E-01, 7.4947E-01, 7.5036E-01, Cd] - [ 2.5052E-01, 5.5246E-04, 2.5031E-01, Cd] - [ 2.5058E-01, 8.3166E-04, 7.4993E-01, Cd] - [ 2.5039E-01, 4.9951E-01, 2.4955E-01, Cd] - [ 2.5152E-01, 4.9836E-01, 7.5014E-01, Mn] - [ 7.4920E-01, 9.0259E-04, 2.4957E-01, Cd] - [ 7.4958E-01, 6.0551E-04, 7.5014E-01, Cd] - [ 7.4913E-01, 4.9908E-01, 2.4991E-01, Cd] - [ 7.4816E-01, 4.9760E-01, 7.5121E-01, Mn] - [ 2.5365E-01, 2.5153E-01, -1.6089E-03, Mn] - [ 2.5376E-01, 2.5046E-01, 5.0141E-01, Mn] - [ 2.5164E-01, 7.5098E-01, -3.6070E-03, Mn] - [ 2.5119E-01, 7.4683E-01, 5.0302E-01, Mn] - [ 7.4718E-01, 2.5110E-01, -1.3603E-03, Mn] - [ 7.4908E-01, 2.5026E-01, 5.0029E-01, Cd] - [ 7.4954E-01, 7.4959E-01, -7.1096E-04, Cd] - [ 7.4950E-01, 7.4970E-01, 5.0070E-01, Cd] - [ 1.2581E-01, 1.5287E-01, 1.2479E-01, Te] - [ 1.2420E-01, 1.5223E-01, 6.2518E-01, Te] - [ 1.3817E-01, 6.3816E-01, 1.1224E-01, Te] - [ 1.3971E-01, 6.3917E-01, 6.3888E-01, Te] - [ 6.1096E-01, 1.3847E-01, 1.1176E-01, Te] - [ 5.9776E-01, 1.2470E-01, 6.2519E-01, Te] - [ 6.1221E-01, 6.1176E-01, 1.1205E-01, Te] - [ 6.2523E-01, 5.9788E-01, 6.2479E-01, Te] - [ 8.7502E-01, 8.7521E-01, 1.2519E-01, Te] - [ 8.8827E-01, 8.6203E-01, 6.3832E-01, Te] - [ 8.7457E-01, 3.4636E-01, 1.2609E-01, Te] - [ 8.7524E-01, 3.7460E-01, 6.5298E-01, Te] - [ 3.7470E-01, 8.7542E-01, 9.7593E-02, Te] - [ 3.7532E-01, 8.7497E-01, 5.9644E-01, Te] - [ 3.8867E-01, 3.6152E-01, 1.1219E-01, Te] - [ 3.7480E-01, 3.7562E-01, 6.2425E-01, Te] - [ 8.7541E-01, 1.5201E-01, 8.7443E-01, Te] - [ 8.8826E-01, 1.3839E-01, 3.6120E-01, Te] - [ 8.7493E-01, 6.2503E-01, 8.4682E-01, Te] - [ 8.7497E-01, 6.2509E-01, 3.7494E-01, Te] - [ 3.8844E-01, 1.3781E-01, 8.8880E-01, Te] - [ 3.8884E-01, 1.3855E-01, 3.8862E-01, Te] - [ 3.6144E-01, 6.1229E-01, 8.8909E-01, Te] - [ 3.7492E-01, 6.2485E-01, 4.0318E-01, Te] - [ 1.2513E-01, 8.4591E-01, 8.7482E-01, Te] - [ 1.3784E-01, 8.6204E-01, 3.8828E-01, Te] - [ 1.3795E-01, 3.6106E-01, 8.6149E-01, Te] - [ 1.2507E-01, 3.4712E-01, 3.7474E-01, Te] - [ 6.1225E-01, 8.8845E-01, 8.8835E-01, Te] - [ 6.1148E-01, 8.8879E-01, 3.8824E-01, Te] - [ 6.2531E-01, 3.7565E-01, 8.7468E-01, Te] - [ 5.9856E-01, 3.7531E-01, 3.7510E-01, Te] cartesian_forces: # hartree/bohr - [ 1.15494030E-02, 1.14094486E-02, -1.15169766E-02, ] - [ 1.83799785E-03, 4.69682988E-03, 3.39780538E-03, ] - [ -2.41900792E-03, -7.83748365E-03, -5.56828945E-03, ] - [ 1.35875982E-02, -9.20435152E-03, 1.36527404E-02, ] - [ -8.55063788E-03, 2.24677279E-02, 9.74155493E-03, ] - [ -1.37329724E-02, 1.74178650E-02, 1.56014433E-03, ] - [ -1.07410613E-02, -2.07399610E-02, -1.84379635E-02, ] - [ -7.52168822E-03, -1.07831631E-02, 1.00506324E-02, ] - [ 1.54116170E-02, 1.15407616E-02, -1.19658178E-02, ] - [ 8.77821177E-03, 6.58493506E-03, 7.16779325E-03, ] - [ 1.38720596E-02, -7.27549723E-05, -2.85893561E-04, ] - [ 1.70850243E-02, -2.08486352E-02, 2.56245366E-03, ] - [ -5.75596346E-03, -5.60888309E-03, -6.21509529E-03, ] - [ -5.10564903E-03, 1.61647546E-02, 8.05366861E-03, ] - [ -6.45201737E-03, -1.16581787E-03, -4.40150538E-04, ] - [ -5.38426774E-03, -6.39844461E-03, -1.53286521E-03, ] - [ 5.31579334E-03, 7.19975809E-03, -1.50134847E-03, ] - [ 2.58703664E-03, 2.03972622E-03, 1.91909026E-03, ] - [ 5.45301509E-03, -6.84411384E-03, 2.14894881E-03, ] - [ 6.55056211E-03, -5.75457962E-03, -1.44325011E-04, ] - [ -1.40411273E-02, 1.21149761E-02, 1.02237286E-03, ] - [ 4.63809464E-04, 7.69288070E-03, -1.18654089E-03, ] - [ -6.14753030E-03, -1.44830725E-02, -6.06045014E-03, ] - [ -9.22883840E-03, -1.04628353E-02, 1.10790119E-02, ] - [ 1.06423394E-02, 7.46197095E-03, -6.86709072E-03, ] - [ 1.37865285E-02, 6.51846491E-03, 3.92461159E-03, ] - [ 1.63139226E-02, -1.75732871E-03, -1.31047861E-02, ] - [ 2.24359725E-03, -1.32028446E-02, 1.71627403E-02, ] - [ -1.60689645E-02, 5.33615283E-03, -5.06229841E-03, ] - [ -3.31473704E-03, 2.83580949E-03, 4.40509426E-03, ] - [ -1.69112949E-03, -1.21426391E-02, -1.10231887E-02, ] - [ -1.24504530E-02, 3.79388439E-03, 1.01040235E-02, ] - [ 6.48855859E-03, -2.46019499E-03, -4.98700551E-03, ] - [ 1.57911610E-03, -7.16781660E-04, -2.13916940E-03, ] - [ -3.86512073E-03, -5.38216846E-03, 7.08033543E-03, ] - [ 1.59757088E-03, -4.31694090E-03, 4.73412732E-03, ] - [ 1.55974566E-03, 2.54392963E-03, 1.71053628E-03, ] - [ -3.40410461E-04, 4.46680208E-03, 7.95839046E-03, ] - [ 2.68120773E-04, -7.95931854E-04, 3.42392978E-04, ] - [ -2.69710106E-04, 2.92708960E-04, -1.95106447E-04, ] - [ -1.30962555E-03, 7.44864231E-04, -7.44621694E-05, ] - [ -6.16717363E-03, 1.09056433E-02, -4.72573180E-03, ] - [ -7.79349739E-03, 4.15222929E-03, -4.30864058E-03, ] - [ -1.79199385E-03, 2.03739778E-03, -4.76282798E-03, ] - [ -5.47027374E-04, 3.71832602E-03, 2.25672146E-03, ] - [ -1.90086851E-03, -1.38206488E-04, 4.94730480E-03, ] - [ -3.86251113E-04, 4.95373470E-04, 1.38339874E-03, ] - [ -1.22997176E-03, -9.84700288E-04, 2.36391818E-03, ] - [ -1.65447188E-03, -2.25880615E-03, 9.30811008E-04, ] - [ -9.65835304E-03, -8.74067537E-03, 8.87850639E-03, ] - [ -4.92726706E-03, -1.56656014E-03, 2.47198964E-03, ] - [ -3.12560210E-04, -3.74722412E-03, -1.61351531E-03, ] - [ 1.36182109E-05, 4.59259092E-04, -2.89068428E-03, ] - [ -1.26475814E-03, 6.80028579E-04, -1.43301494E-03, ] - [ -7.69780428E-04, -4.15583238E-03, -1.54425591E-03, ] - [ 4.99558225E-04, -3.63662341E-03, -4.88918866E-03, ] - [ -1.00464495E-03, 9.13762553E-03, -1.36684040E-03, ] - [ -1.47616897E-03, 4.56209268E-03, -5.43987682E-03, ] - [ 3.77499366E-03, 1.59563139E-03, -2.77163835E-04, ] - [ 4.91778363E-03, 2.39001086E-03, 5.06237276E-03, ] - [ 3.19278328E-03, -3.02522469E-03, -6.17571407E-03, ] - [ 7.61142967E-03, -3.59752730E-03, -6.23235462E-03, ] - [ -8.06062542E-04, -1.31483013E-03, -8.63453185E-04, ] - [ -9.00031872E-04, 6.87267559E-04, -3.24140571E-03, ] force_length_stats: {min: 4.43270349E-04, max: 2.97569299E-02, mean: 1.05533704E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.53296615 2 2.50234 10.56369580 3 2.50234 10.49255421 4 2.50234 10.51009887 5 2.11192 13.38503402 6 2.11192 13.41955510 7 2.11192 13.32058667 8 2.11192 13.36302482 9 2.11192 13.45341059 10 2.11192 13.39495025 11 2.50234 10.66229023 12 2.11192 13.41800969 13 2.11192 13.32392972 14 2.11192 13.27744469 15 2.50234 10.54487985 16 2.50234 10.50839405 17 2.50234 10.51185763 18 2.50234 10.48735604 19 2.50234 10.51130631 20 2.11192 13.26891975 21 2.50234 10.58922154 22 2.50234 10.55160580 23 2.50234 10.58587878 24 2.11192 13.35592828 25 2.11192 13.32591602 26 2.11192 13.32644965 27 2.11192 13.40347054 28 2.11192 13.41856728 29 2.11192 13.33004937 30 2.50234 10.52553843 31 2.50234 10.60149742 32 2.50234 10.60210319 33 2.31107 3.21951992 34 2.31107 3.22168894 35 2.31107 3.25283836 36 2.31107 3.19666791 37 2.31107 3.20877936 38 2.31107 3.22425420 39 2.31107 3.23704486 40 2.31107 3.22496253 41 2.31107 3.27804085 42 2.31107 3.25292775 43 2.31107 3.22660826 44 2.31107 3.22791995 45 2.31107 3.22792810 46 2.31107 3.22649343 47 2.31107 3.22272989 48 2.31107 3.18028359 49 2.31107 3.22218653 50 2.31107 3.24601483 51 2.31107 3.22257677 52 2.31107 3.28211412 53 2.31107 3.21030533 54 2.31107 3.20341161 55 2.31107 3.21221115 56 2.31107 3.23091159 57 2.31107 3.23281955 58 2.31107 3.24791371 59 2.31107 3.20014922 60 2.31107 3.21740407 61 2.31107 3.25128392 62 2.31107 3.24036491 63 2.31107 3.18060095 64 2.31107 3.22742596 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 166.015374058689474 Compensation charge over fft grid = 166.015830899564293 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30813 -1.81019 -0.00004 0.00005 -0.00005 -0.00020 0.00010 -0.00001 0.00005 -0.00003 0.00002 -0.00003 ... -1.81019 10.49189 0.00022 -0.00024 0.00022 -0.00002 0.00035 -0.00056 -0.00029 0.00024 -0.00007 0.00023 ... -0.00004 0.00022 0.06803 -0.00001 0.00001 -0.32675 -0.00003 0.00004 0.00001 0.00003 0.00004 -0.00005 ... 0.00005 -0.00024 -0.00001 0.06801 -0.00001 -0.00003 -0.32670 -0.00003 -0.00005 -0.00007 0.00002 0.00002 ... -0.00005 0.00022 0.00001 -0.00001 0.06801 0.00004 -0.00003 -0.32671 -0.00007 -0.00005 -0.00001 0.00002 ... -0.00020 -0.00002 -0.32675 -0.00003 0.00004 4.72377 0.00042 -0.00053 -0.00039 0.00032 0.00000 0.00055 ... 0.00010 0.00035 -0.00003 -0.32670 -0.00003 0.00042 4.72338 0.00041 0.00055 -0.00015 0.00024 -0.00043 ... -0.00001 -0.00056 0.00004 -0.00003 -0.32671 -0.00053 0.00041 4.72349 -0.00015 0.00055 0.00014 0.00037 ... 0.00005 -0.00029 0.00001 -0.00005 -0.00007 -0.00039 0.00055 -0.00015 -0.69490 -0.00003 -0.00001 -0.00005 ... -0.00003 0.00024 0.00003 -0.00007 -0.00005 0.00032 -0.00015 0.00055 -0.00003 -0.69492 -0.00003 0.00001 ... 0.00002 -0.00007 0.00004 0.00002 -0.00001 0.00000 0.00024 0.00014 -0.00001 -0.00003 -0.69505 -0.00002 ... -0.00003 0.00023 -0.00005 0.00002 0.00002 0.00055 -0.00043 0.00037 -0.00005 0.00001 -0.00002 -0.69510 ... ... only 12 components have been written... Atom # 64 -1.66890 4.62140 -0.00002 0.00003 0.00025 0.00012 -0.00018 -0.00165 4.62140 -15.29466 0.00006 -0.00009 -0.00082 -0.00037 0.00052 0.00517 -0.00002 0.00006 -0.45727 -0.00004 -0.00000 2.49124 0.00028 0.00001 0.00003 -0.00009 -0.00004 -0.45727 -0.00000 0.00028 2.49130 -0.00001 0.00025 -0.00082 -0.00000 -0.00000 -0.45724 0.00001 -0.00001 2.49108 0.00012 -0.00037 2.49124 0.00028 0.00001 -15.80504 -0.00175 -0.00008 -0.00018 0.00052 0.00028 2.49130 -0.00001 -0.00175 -15.80536 0.00009 -0.00165 0.00517 0.00001 -0.00001 2.49108 -0.00008 0.00009 -15.80399 Augmentation waves occupancies Rhoij: Atom # 1 1.20843 -0.01096 -0.01946 0.02718 -0.04074 -0.00052 0.00085 -0.00098 -0.00917 0.01131 0.00766 0.00925 ... -0.01096 0.00013 0.00075 -0.00113 0.00123 0.00001 -0.00001 0.00002 -0.00091 0.00059 -0.00023 0.00061 ... -0.01946 0.00075 0.99029 -0.09385 0.07658 0.01020 -0.00104 0.00092 0.00059 -0.00065 0.00379 -0.05844 ... 0.02718 -0.00113 -0.09385 0.90010 -0.07925 -0.00104 0.00871 -0.00101 -0.06968 -0.00087 0.00241 0.00866 ... -0.04074 0.00123 0.07658 -0.07925 0.89254 0.00092 -0.00100 0.00868 -0.00008 -0.06675 0.00597 -0.00559 ... -0.00052 0.00001 0.01020 -0.00104 0.00092 0.00013 -0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00039 ... 0.00085 -0.00001 -0.00104 0.00871 -0.00100 -0.00001 0.00010 -0.00001 0.00036 0.00006 -0.00006 -0.00001 ... -0.00098 0.00002 0.00092 -0.00101 0.00868 0.00001 -0.00001 0.00010 0.00006 0.00037 -0.00001 -0.00004 ... -0.00917 -0.00091 0.00059 -0.06968 -0.00008 0.00002 0.00036 0.00006 1.99315 -0.00025 0.00073 -0.00045 ... 0.01131 0.00059 -0.00065 -0.00087 -0.06675 -0.00007 0.00006 0.00037 -0.00025 1.99290 0.00021 0.00037 ... 0.00766 -0.00023 0.00379 0.00241 0.00597 -0.00006 -0.00006 -0.00001 0.00073 0.00021 1.99241 0.00032 ... 0.00925 0.00061 -0.05844 0.00866 -0.00559 0.00039 -0.00001 -0.00004 -0.00045 0.00037 0.00032 1.99243 ... ... only 12 components have been written... Atom # 64 1.90827 0.01144 0.00112 0.00095 -0.02643 0.00008 0.00000 -0.00131 0.01144 0.00057 0.00001 0.00008 0.00040 -0.00000 0.00000 0.00005 0.00112 0.00001 1.53297 0.06229 0.00306 0.01033 0.00149 -0.00005 0.00095 0.00008 0.06229 1.54021 -0.00987 0.00149 0.01037 -0.00002 -0.02643 0.00040 0.00306 -0.00987 1.49528 -0.00005 -0.00002 0.01007 0.00008 -0.00000 0.01033 0.00149 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00149 0.01037 -0.00002 0.00000 0.00010 -0.00000 -0.00131 0.00005 -0.00005 -0.00002 0.01007 0.00000 -0.00000 0.00011 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 5.82109234743528E-03 1.72915843832966E-02 -1.01988138962148E-02 4.03509631135856E-03 9.26042989203485E-03 1.13398966409657E+01 4.73932844258335E-03 1.13191239574904E+01 -1.28092134692674E-02 -2.73778917128863E-04 1.13316699686820E+01 1.13567884074065E+01 1.12883382458436E+01 8.77884226255249E-02 1.04486535184221E-02 1.12490126272366E+01 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3.12426471810725E+00 2.01461181460126E+01 8.79813279353314E+00 3.13813124475767E+00 8.80564904505383E+00 8.16358106558943E+00 1.38805592235158E+01 2.01558347481462E+01 8.47656025017977E+00 1.41621029656478E+01 9.13876669624569E+00 2.80925768571812E+00 1.91793448458082E+01 1.98374338705907E+01 3.10457413608819E+00 1.95418644433355E+01 8.80622909193825E+00 3.10597525568116E+00 8.18808940909914E+00 1.95322108121440E+01 2.82216865049269E+00 7.86934815080032E+00 8.49637018802327E+00 1.38402984749890E+01 2.01374354699428E+01 2.01367062374270E+01 1.38306672621297E+01 2.01422401258438E+01 8.79778154105756E+00 1.41427484018899E+01 8.51262128628681E+00 1.98235922227989E+01 1.35448247013448E+01 8.50254257359304E+00 8.49708305411893E+00 Reduced coordinates (xred) 2.57148398970823E-04 7.63050387474559E-04 -4.49846460478327E-04 5.28189790656348E-04 2.80652656444168E-04 5.00159743623514E-01 4.88053804570723E-04 4.99326060041825E-01 -6.92541653390264E-04 6.17707755959563E-04 4.99751092773327E-01 5.00776883091097E-01 4.98451028830108E-01 4.15095329802313E-03 8.08056872493941E-04 4.97063444386274E-01 2.30198042075391E-03 5.01044487724175E-01 4.97148255333446E-01 4.95104644570600E-01 -3.72344112911370E-03 4.97668788967533E-01 4.98277570320031E-01 5.01869023202864E-01 1.08663042710236E-03 2.51270901045514E-01 2.48356132400259E-01 1.34027434194591E-03 2.52326207886241E-01 7.50797742573438E-01 7.17600550206986E-04 7.49901682536497E-01 2.50066766413288E-01 2.24620313523524E-03 7.47923874486451E-01 7.51099926248481E-01 4.98468234761254E-01 2.49865352243739E-01 2.48197056329389E-01 4.98461197445283E-01 2.52396430600339E-01 7.51950996733833E-01 4.99726277685469E-01 7.49693674772560E-01 2.49770169802552E-01 4.99653834917813E-01 7.49467152769178E-01 7.50360322810228E-01 2.50524724064847E-01 5.52456750134935E-04 2.50313816733638E-01 2.50577510677940E-01 8.31656769825059E-04 7.49926893501176E-01 2.50392331177135E-01 4.99505993744092E-01 2.49548595886293E-01 2.51522746282910E-01 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1.39710191065728E-01 6.39173124763152E-01 6.38876762934310E-01 6.10963873743141E-01 1.38472045944276E-01 1.11757049474129E-01 5.97760896771270E-01 1.24695445212113E-01 6.25185806576739E-01 6.12214933566288E-01 6.11757548714722E-01 1.12050681817211E-01 6.25225414170044E-01 5.97880873128030E-01 6.24791327617433E-01 8.75016182704530E-01 8.75211864541300E-01 1.25186074659478E-01 8.88270648969434E-01 8.62029052078514E-01 6.38318901733216E-01 8.74573951868539E-01 3.46361166737514E-01 1.26088433159135E-01 8.75243153861224E-01 3.74604586135223E-01 6.52977522873098E-01 3.74696149190465E-01 8.75417985726234E-01 9.75934324552199E-02 3.75319168936652E-01 8.74973778080081E-01 5.96437767535506E-01 3.88673954615984E-01 3.61519477502203E-01 1.12193288213575E-01 3.74795105904940E-01 3.75615038788191E-01 6.24245762133058E-01 8.75412546255595E-01 1.52012299548872E-01 8.74432875023199E-01 8.88258371112001E-01 1.38388921992219E-01 3.61203210804982E-01 8.74934035999785E-01 6.25031283459944E-01 8.46819325022914E-01 8.74971601037262E-01 6.25091276307011E-01 3.74940616599476E-01 3.88444257867997E-01 1.37811408161219E-01 8.88804281682866E-01 3.88839896511288E-01 1.38551487909489E-01 3.88619673032014E-01 3.61435652134221E-01 6.12293504187738E-01 8.89092420030168E-01 3.74922694344113E-01 6.24845407946759E-01 4.03177915170798E-01 1.25130697319041E-01 8.45912839526672E-01 8.74824019768720E-01 1.37839383935490E-01 8.62036592867587E-01 3.88284539112644E-01 1.37952069144091E-01 3.61061220417276E-01 8.61494966221370E-01 1.25072017498387E-01 3.47117964245613E-01 3.74740839748376E-01 6.12250858627728E-01 8.88446234985980E-01 8.88353235654816E-01 6.11475943265363E-01 8.88785893032587E-01 3.88236029488659E-01 6.25309479032415E-01 3.75646373567969E-01 8.74683467769560E-01 5.98557901142554E-01 3.75314824682666E-01 3.75095884949480E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.24677E-02 7.38859E-03 (free atoms) 1.15494030181850E-02 1.14094486442033E-02 -1.15169765936802E-02 1.83799784948696E-03 4.69682988410622E-03 3.39780538478519E-03 -2.41900791999478E-03 -7.83748364734153E-03 -5.56828944673549E-03 1.35875981906321E-02 -9.20435152363990E-03 1.36527404454050E-02 -8.55063788100177E-03 2.24677279004054E-02 9.74155493010059E-03 -1.37329723685080E-02 1.74178650486955E-02 1.56014432830794E-03 -1.07410613125663E-02 -2.07399609696973E-02 -1.84379634663581E-02 -7.52168821720106E-03 -1.07831630961660E-02 1.00506324397472E-02 1.54116170237907E-02 1.15407616406121E-02 -1.19658177878797E-02 8.77821177463290E-03 6.58493505630131E-03 7.16779325131978E-03 1.38720595530425E-02 -7.27549722991209E-05 -2.85893561330661E-04 1.70850243189957E-02 -2.08486351678910E-02 2.56245366103461E-03 -5.75596346116087E-03 -5.60888309157661E-03 -6.21509529007444E-03 -5.10564903437698E-03 1.61647546466871E-02 8.05366860603030E-03 -6.45201736953738E-03 -1.16581787319834E-03 -4.40150538406536E-04 -5.38426774389277E-03 -6.39844461365810E-03 -1.53286520708528E-03 5.31579334301455E-03 7.19975808861640E-03 -1.50134847274565E-03 2.58703663699656E-03 2.03972621582372E-03 1.91909025673671E-03 5.45301509043009E-03 -6.84411384211506E-03 2.14894881433206E-03 6.55056210973412E-03 -5.75457961838718E-03 -1.44325010663747E-04 -1.40411272562311E-02 1.21149761200563E-02 1.02237285971655E-03 4.63809463997090E-04 7.69288069966912E-03 -1.18654088538377E-03 -6.14753030302392E-03 -1.44830724855032E-02 -6.06045013789932E-03 -9.22883839878509E-03 -1.04628352880617E-02 1.10790118775565E-02 1.06423394075811E-02 7.46197095238801E-03 -6.86709071554701E-03 1.37865285309781E-02 6.51846490747361E-03 3.92461158931575E-03 1.63139226302714E-02 -1.75732870699343E-03 -1.31047861047364E-02 2.24359725226039E-03 -1.32028446314379E-02 1.71627402978550E-02 -1.60689645352471E-02 5.33615282944136E-03 -5.06229840534231E-03 -3.31473703545554E-03 2.83580948649232E-03 4.40509425971587E-03 -1.69112949318476E-03 -1.21426390979478E-02 -1.10231887492219E-02 -1.24504529610922E-02 3.79388438527184E-03 1.01040235209937E-02 6.48855859103533E-03 -2.46019499112336E-03 -4.98700550846125E-03 1.57911610041968E-03 -7.16781660272811E-04 -2.13916939760546E-03 -3.86512073275774E-03 -5.38216846000903E-03 7.08033543285693E-03 1.59757088175057E-03 -4.31694090151880E-03 4.73412732462695E-03 1.55974565692472E-03 2.54392962757741E-03 1.71053628061277E-03 -3.40410461065460E-04 4.46680207710106E-03 7.95839046381326E-03 2.68120773103038E-04 -7.95931854072943E-04 3.42392978162406E-04 -2.69710105707685E-04 2.92708960398161E-04 -1.95106446525868E-04 -1.30962554826133E-03 7.44864231266186E-04 -7.44621693760839E-05 -6.16717363307169E-03 1.09056433139827E-02 -4.72573180071331E-03 -7.79349738797056E-03 4.15222929251030E-03 -4.30864057621800E-03 -1.79199385374521E-03 2.03739777538824E-03 -4.76282798225362E-03 -5.47027373978668E-04 3.71832602261677E-03 2.25672145864479E-03 -1.90086851078248E-03 -1.38206487852135E-04 4.94730480212351E-03 -3.86251113175691E-04 4.95373469932069E-04 1.38339874129602E-03 -1.22997175861188E-03 -9.84700287890173E-04 2.36391817943663E-03 -1.65447187629341E-03 -2.25880614885826E-03 9.30811008240836E-04 -9.65835304335433E-03 -8.74067537398809E-03 8.87850639322422E-03 -4.92726706321326E-03 -1.56656013860408E-03 2.47198964322019E-03 -3.12560210283704E-04 -3.74722411694776E-03 -1.61351530877109E-03 1.36182108949570E-05 4.59259091688076E-04 -2.89068428213572E-03 -1.26475814394611E-03 6.80028579485933E-04 -1.43301493906927E-03 -7.69780427763267E-04 -4.15583238218489E-03 -1.54425591412605E-03 4.99558225003131E-04 -3.63662341454969E-03 -4.88918865875945E-03 -1.00464495367449E-03 9.13762552802106E-03 -1.36684039823834E-03 -1.47616897266535E-03 4.56209267815843E-03 -5.43987682292685E-03 3.77499366382146E-03 1.59563139027967E-03 -2.77163834829643E-04 4.91778362860390E-03 2.39001086238331E-03 5.06237276223061E-03 3.19278328434169E-03 -3.02522468906394E-03 -6.17571406699646E-03 7.61142966581619E-03 -3.59752730278332E-03 -6.23235461982794E-03 -8.06062542444595E-04 -1.31483013051422E-03 -8.63453185465108E-04 -9.00031871717502E-04 6.87267559114892E-04 -3.24140570605189E-03 Reduced forces (fred) -2.61596870907186E-01 -2.58425592884113E-01 2.61236069330541E-01 -4.15117580138331E-02 -1.06468060931273E-01 -7.70351210630032E-02 5.45957096436613E-02 1.77668233256561E-01 1.26254595732115E-01 -3.07618183084985E-01 2.08744622241862E-01 -3.09273911891717E-01 1.94084909085454E-01 -5.09481836714927E-01 -2.21131972030881E-01 3.11255495302790E-01 -3.95025509622539E-01 -3.56911881131083E-02 2.42697672073917E-01 4.70121551455565E-01 4.17986200449393E-01 1.70366053465672E-01 2.44287969413232E-01 -2.27930121749870E-01 -3.49069748159280E-01 -2.61350777292578E-01 2.71472869946582E-01 -1.98602911316573E-01 -1.49203173891325E-01 -1.62411432770274E-01 -3.14165514908825E-01 1.82663688917468E-03 6.70211565721933E-03 -3.87147449759830E-01 4.72815543586595E-01 -5.77056471127913E-02 1.30185610783740E-01 1.27109971484712E-01 1.40853535645873E-01 1.15959789506819E-01 -3.66547411844953E-01 -1.82772079924577E-01 1.46096880430343E-01 2.63485529694948E-02 9.88390307120067E-03 1.21832002868640E-01 1.44985914419606E-01 3.47058525175951E-02 -1.20319182081520E-01 -1.63133991721430E-01 3.40818098196195E-02 -5.85322946056190E-02 -4.62165714647748E-02 -4.34815599475213E-02 -1.23546895396885E-01 1.55204593998871E-01 -4.85960418217872E-02 -1.48425534133276E-01 1.30533357040774E-01 3.40941224453780E-03 3.18158581944739E-01 -2.74816037831301E-01 -2.34726116152560E-02 -1.04252339549449E-02 -1.74375785837774E-01 2.68645883705040E-02 1.38943459078893E-01 3.28271543781695E-01 1.37392674229481E-01 2.09048174346245E-01 2.36998918721993E-01 -2.51275023751701E-01 -2.41030970773264E-01 -1.68979415896917E-01 1.55819796832157E-01 -3.12078310389902E-01 -1.47614100110391E-01 -8.88004667227920E-02 -3.69690712372743E-01 4.01193255925657E-02 2.97387733540924E-01 -5.07060192088499E-02 2.99221682735576E-01 -3.89011086170574E-01 3.63900692300148E-01 -1.21138435068540E-01 1.14489731242501E-01 7.51744397598523E-02 -6.43520349448938E-02 -9.99437591089161E-02 3.79705279770844E-02 2.75301943823704E-01 2.49967680776625E-01 2.82173104316311E-01 -8.62192813506825E-02 -2.29303380278411E-01 -1.47056330074517E-01 5.58808766202595E-02 1.13185274856143E-01 -3.58051554442264E-02 1.62810230032956E-02 4.85296319861307E-02 8.75772495900462E-02 1.21917344212758E-01 -1.60559320343777E-01 -3.61598178671174E-02 9.78527081471293E-02 -1.07284419088494E-01 -3.52641878934407E-02 -5.76580700230388E-02 -3.87723090500118E-02 7.89191405845838E-03 -1.01307682511794E-01 -1.80468447362156E-01 -6.07677956194040E-03 1.80442458343809E-02 -7.75405603311556E-03 6.10873241432102E-03 -6.63765064844512E-03 4.41759051062430E-03 2.96673006191208E-02 -1.69013510757094E-02 1.66317553739971E-03 1.39731044158896E-01 -2.47268766506438E-01 1.06983413148792E-01 1.76483410338403E-01 -9.41998401941430E-02 9.75403482656844E-02 4.05335804658556E-02 -4.61804440071707E-02 1.07945296788077E-01 1.24713573512983E-02 -8.43101115005824E-02 -5.11959224849887E-02 4.31255268193214E-02 3.08016638958182E-03 -1.12197390341213E-01 8.77560545072017E-03 -1.12424610729403E-02 -3.13741913640261E-02 2.78801042958498E-02 2.22926873608672E-02 -5.36098493536222E-02 3.74549035427552E-02 5.11781148616453E-02 -2.11169608561639E-02 2.18762332129933E-01 1.97966920911921E-01 -2.01400731038331E-01 1.11606968282266E-01 3.54353069173992E-02 -5.61152972949483E-02 7.00551692691288E-03 8.49505736496263E-02 3.65993411775962E-02 -3.48386650343353E-04 -1.03939008221950E-02 6.55367702053445E-02 2.86288473869941E-02 -1.54231440300535E-02 3.24661363622250E-02 1.73560893977895E-02 9.42070486279855E-02 3.50241834566349E-02 -1.14369923157015E-02 8.24726983071081E-02 1.10879474821537E-01 2.28462469443102E-02 -2.07144003445834E-01 3.09207866024660E-02 3.34023579990904E-02 -1.03404373545831E-01 1.23286068440976E-01 -8.54763341026502E-02 -3.61216610498560E-02 6.33454801488336E-03 -1.11262412170063E-01 -5.41458473749258E-02 -1.14712943266065E-01 -7.24430056009368E-02 6.86545941928086E-02 1.40087416774292E-01 -1.72520087226517E-01 8.16843175350882E-02 1.41444925038988E-01 1.82245389102595E-02 2.98004571124966E-02 1.95715645684730E-02 2.03403480080597E-02 -1.55721198789625E-02 7.34727259869559E-02 Scale of Primitive Cell (acell) [bohr] 2.26469753252639E+01 2.26688274577256E+01 2.26725694397222E+01 Real space primitive translations (rprimd) [bohr] 2.26469662427169E+01 -1.26662334493297E-02 -1.58414293359899E-02 -1.26662334493297E-02 2.26688231749876E+01 5.80825358646253E-03 -1.58414293359899E-02 5.80825358646253E-03 2.26725631615027E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.16396320477393E+04 Angles (23,13,12)= [degrees] 8.99706191751932E+01 9.00801191040133E+01 9.00640693194050E+01 Lengths [Bohr] 2.26469753252639E+01 2.26688274577256E+01 2.26725694397222E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.83898068043384E-05 2.88614640488519E-07 -2.36510809112106E-06 2.88614640488519E-07 -3.75369864729150E-05 2.85228817440084E-06 -2.36510809112106E-06 2.85228817440084E-06 -4.02650399687871E-05 Total energy (etotal) [Ha]= -2.71076300860786E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-3.16457E-01 Relative =-1.16748E-04 --- Iteration: ( 4/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2710.7697780795 -2.711E+03 1.040E-06 1.326E+00 ETOT 2 -2710.7751022081 -5.324E-03 8.027E-05 5.442E+00 ETOT 3 -2710.7669519408 8.150E-03 9.067E-06 4.774E-01 ETOT 4 -2710.7657971357 1.155E-03 5.992E-04 2.883E-01 ETOT 5 -2710.7709814056 -5.184E-03 4.809E-06 2.146E-01 ETOT 6 -2710.7718484315 -8.670E-04 1.117E-06 2.531E-01 ETOT 7 -2710.7732325063 -1.384E-03 5.612E-06 1.275E-01 ETOT 8 -2710.7734279133 -1.954E-04 2.640E-07 4.215E-02 ETOT 9 -2710.7734330361 -5.123E-06 2.716E-07 1.024E-02 ETOT 10 -2710.7734313440 1.692E-06 5.740E-07 8.835E-03 ETOT 11 -2710.7734465250 -1.518E-05 2.452E-07 1.229E-02 ETOT 12 -2710.7734363915 1.013E-05 2.008E-07 1.898E-03 ETOT 13 -2710.7734379384 -1.547E-06 2.026E-07 2.220E-03 ETOT 14 -2710.7734405697 -2.631E-06 2.371E-07 1.641E-03 ETOT 15 -2710.7734401596 4.101E-07 1.597E-07 3.716E-04 ETOT 16 -2710.7734405595 -3.999E-07 1.705E-07 5.836E-04 ETOT 17 -2710.7734405228 3.660E-08 1.800E-07 3.623E-04 ETOT 18 -2710.7734400529 4.699E-07 1.594E-07 4.409E-04 ETOT 19 -2710.7734400571 -4.201E-09 1.878E-07 2.454E-04 ETOT 20 -2710.7734398117 2.454E-07 1.388E-07 3.396E-05 ETOT 21 -2710.7734398638 -5.204E-08 1.651E-07 1.757E-05 ETOT 22 -2710.7734398864 -2.265E-08 1.429E-07 1.369E-05 ETOT 23 -2710.7734398953 -8.896E-09 1.491E-07 2.266E-05 ETOT 24 -2710.7734398915 3.824E-09 1.817E-07 9.934E-06 ETOT 25 -2710.7734398892 2.284E-09 1.147E-07 6.472E-06 ETOT 26 -2710.7734398956 -6.424E-09 1.717E-07 2.353E-06 ETOT 27 -2710.7734398980 -2.309E-09 1.201E-07 2.038E-06 ETOT 28 -2710.7734398998 -1.876E-09 1.702E-07 4.771E-06 ETOT 29 -2710.7734398967 3.134E-09 1.409E-07 7.615E-07 At SCF step 29 nres2 = 7.61E-07 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.09656660E-05 sigma(3 2)= 1.38487239E-06 sigma(2 2)= -2.14127043E-05 sigma(3 1)= -1.86115310E-06 sigma(3 3)= -2.32718753E-05 sigma(2 1)= -3.48242068E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.6852124, -0.0125137, -0.0123030, ] - [ -0.0125137, 22.7055427, 0.0021562, ] - [ -0.0123030, 0.0021562, 22.7108563, ] lattice_lengths: [ 22.68522, 22.70555, 22.71086, ] lattice_angles: [ 89.989, 90.062, 90.063, ] # degrees, (23, 13, 12) lattice_volume: 1.1697902E+04 convergence: {deltae: 3.134E-09, res2: 7.615E-07, residm: 1.409E-07, diffor: null, } etotal : -2.71077344E+03 entropy : 0.00000000E+00 fermie : -8.38109815E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.09656660E-05, -3.48242068E-07, -1.86115310E-06, ] - [ -3.48242068E-07, -2.14127043E-05, 1.38487239E-06, ] - [ -1.86115310E-06, 1.38487239E-06, -2.32718753E-05, ] pressure_GPa: 6.4383E-01 xred : - [ 7.0263E-04, 1.1845E-03, -8.8731E-04, Cd] - [ 5.7900E-04, 4.5488E-04, 5.0029E-01, Cd] - [ 3.7380E-04, 4.9904E-01, -8.8397E-04, Cd] - [ 1.1275E-03, 4.9939E-01, 5.0128E-01, Cd] - [ 4.9817E-01, 4.8845E-03, 1.1677E-03, Mn] - [ 4.9663E-01, 2.9067E-03, 5.0107E-01, Mn] - [ 4.9683E-01, 4.9447E-01, -4.3131E-03, Mn] - [ 4.9746E-01, 4.9792E-01, 5.0220E-01, Mn] - [ 1.6587E-03, 2.5168E-01, 2.4794E-01, Mn] - [ 1.6359E-03, 2.5249E-01, 7.5105E-01, Mn] - [ 1.2397E-03, 7.4990E-01, 2.5005E-01, Cd] - [ 2.8379E-03, 7.4717E-01, 7.5116E-01, Mn] - [ 4.9830E-01, 2.4965E-01, 2.4802E-01, Mn] - [ 4.9832E-01, 2.5294E-01, 7.5219E-01, Mn] - [ 4.9948E-01, 7.4966E-01, 2.4976E-01, Cd] - [ 4.9946E-01, 7.4924E-01, 7.5028E-01, Cd] - [ 2.5071E-01, 8.1332E-04, 2.5024E-01, Cd] - [ 2.5066E-01, 8.7783E-04, 7.5000E-01, Cd] - [ 2.5059E-01, 4.9926E-01, 2.4965E-01, Cd] - [ 2.5172E-01, 4.9819E-01, 7.5013E-01, Mn] - [ 7.4867E-01, 1.3447E-03, 2.4964E-01, Cd] - [ 7.4961E-01, 8.8431E-04, 7.5008E-01, Cd] - [ 7.4892E-01, 4.9854E-01, 2.4967E-01, Cd] - [ 7.4787E-01, 4.9728E-01, 7.5160E-01, Mn] - [ 2.5392E-01, 2.5177E-01, -1.8181E-03, Mn] - [ 2.5415E-01, 2.5070E-01, 5.0151E-01, Mn] - [ 2.5223E-01, 7.5087E-01, -3.9853E-03, Mn] - [ 2.5123E-01, 7.4644E-01, 5.0359E-01, Mn] - [ 7.4665E-01, 2.5127E-01, -1.5062E-03, Mn] - [ 7.4898E-01, 2.5036E-01, 5.0046E-01, Cd] - [ 7.4949E-01, 7.4912E-01, -1.1193E-03, Cd] - [ 7.4903E-01, 7.4986E-01, 5.0107E-01, Cd] - [ 1.2604E-01, 1.5166E-01, 1.2460E-01, Te] - [ 1.2429E-01, 1.5112E-01, 6.2508E-01, Te] - [ 1.3749E-01, 6.3742E-01, 1.1304E-01, Te] - [ 1.3919E-01, 6.3844E-01, 6.3852E-01, Te] - [ 6.1158E-01, 1.3804E-01, 1.1235E-01, Te] - [ 5.9883E-01, 1.2489E-01, 6.2550E-01, Te] - [ 6.1274E-01, 6.1226E-01, 1.1258E-01, Te] - [ 6.2521E-01, 5.9897E-01, 6.2479E-01, Te] - [ 8.7496E-01, 8.7523E-01, 1.2518E-01, Te] - [ 8.8749E-01, 8.6298E-01, 6.3760E-01, Te] - [ 8.7428E-01, 3.4767E-01, 1.2587E-01, Te] - [ 8.7516E-01, 3.7470E-01, 6.5167E-01, Te] - [ 3.7469E-01, 8.7555E-01, 9.8773E-02, Te] - [ 3.7523E-01, 8.7497E-01, 5.9777E-01, Te] - [ 3.8812E-01, 3.6207E-01, 1.1275E-01, Te] - [ 3.7475E-01, 3.7555E-01, 6.2437E-01, Te] - [ 8.7533E-01, 1.5085E-01, 8.7449E-01, Te] - [ 8.8734E-01, 1.3750E-01, 3.6211E-01, Te] - [ 8.7474E-01, 6.2497E-01, 8.4804E-01, Te] - [ 8.7496E-01, 6.2494E-01, 3.7488E-01, Te] - [ 3.8791E-01, 1.3732E-01, 8.8814E-01, Te] - [ 3.8824E-01, 1.3804E-01, 3.8802E-01, Te] - [ 3.6194E-01, 6.1263E-01, 8.8847E-01, Te] - [ 3.7495E-01, 6.2471E-01, 4.0186E-01, Te] - [ 1.2509E-01, 8.4743E-01, 8.7478E-01, Te] - [ 1.3727E-01, 8.6274E-01, 3.8754E-01, Te] - [ 1.3759E-01, 3.6168E-01, 8.6202E-01, Te] - [ 1.2527E-01, 3.4832E-01, 3.7495E-01, Te] - [ 6.1289E-01, 8.8779E-01, 8.8757E-01, Te] - [ 6.1232E-01, 8.8809E-01, 3.8746E-01, Te] - [ 6.2527E-01, 3.7557E-01, 8.7466E-01, Te] - [ 5.9957E-01, 3.7533E-01, 3.7496E-01, Te] cartesian_forces: # hartree/bohr - [ 9.89277181E-03, 9.82546899E-03, -9.95156226E-03, ] - [ 2.00764834E-03, 4.23925430E-03, 3.06526266E-03, ] - [ -2.09615416E-03, -7.21636173E-03, -5.29491536E-03, ] - [ 1.19942825E-02, -7.60265359E-03, 1.19984822E-02, ] - [ -6.14328310E-03, 1.86263801E-02, 6.67079683E-03, ] - [ -1.09156892E-02, 1.37117650E-02, 7.65344979E-04, ] - [ -8.29712007E-03, -1.78642509E-02, -1.51671055E-02, ] - [ -6.84920285E-03, -9.24321271E-03, 8.67554135E-03, ] - [ 1.08284220E-02, 8.37696753E-03, -8.83480178E-03, ] - [ 6.99340104E-03, 6.24098722E-03, 6.14045244E-03, ] - [ 1.15567440E-02, 4.25009324E-05, -1.58804070E-04, ] - [ 1.22413053E-02, -1.61016693E-02, 1.09089630E-03, ] - [ -4.85264017E-03, -4.63996898E-03, -5.42381722E-03, ] - [ -4.07112702E-03, 1.46071304E-02, 7.61655667E-03, ] - [ -6.04535179E-03, -1.09523052E-03, -5.55244093E-04, ] - [ -5.11356434E-03, -6.03014432E-03, -1.27761621E-03, ] - [ 4.99757460E-03, 6.67019231E-03, -1.19586960E-03, ] - [ 2.42594601E-03, 2.11038784E-03, 1.73839885E-03, ] - [ 5.06499457E-03, -6.41174165E-03, 1.78035369E-03, ] - [ 6.05249586E-03, -5.15854079E-03, -9.33698920E-05, ] - [ -1.25211999E-02, 1.08783100E-02, -9.80550222E-05, ] - [ 2.34620564E-04, 7.24499596E-03, -9.86930956E-04, ] - [ -5.35048970E-03, -1.28477895E-02, -5.18073001E-03, ] - [ -8.21338846E-03, -8.94614524E-03, 9.34298227E-03, ] - [ 9.59684410E-03, 6.96447618E-03, -5.57623919E-03, ] - [ 1.19586755E-02, 5.94317973E-03, 3.39064763E-03, ] - [ 1.22248636E-02, -2.25628762E-03, -1.06831863E-02, ] - [ 1.42766496E-03, -1.01549727E-02, 1.33395346E-02, ] - [ -1.39816427E-02, 5.03351188E-03, -4.37336268E-03, ] - [ -3.39609397E-03, 2.74572417E-03, 4.02991280E-03, ] - [ -1.19747785E-03, -1.06301513E-02, -9.64709210E-03, ] - [ -1.07174721E-02, 2.69364322E-03, 8.90598353E-03, ] - [ 6.51777976E-03, 2.88962940E-04, -4.87399589E-03, ] - [ 1.66598317E-03, 1.84712395E-03, -1.65478083E-03, ] - [ -2.27182581E-04, -2.95889232E-03, 2.88583839E-03, ] - [ 2.91681134E-03, -4.14626572E-03, 5.27563957E-03, ] - [ 5.07159426E-04, 3.48450029E-03, 8.07846345E-04, ] - [ -2.96921756E-03, 4.23580231E-03, 7.22243255E-03, ] - [ -2.58589991E-03, -3.54569696E-03, -2.34136629E-03, ] - [ -2.51119727E-04, -2.46952162E-03, 3.19531710E-04, ] - [ -1.17256005E-03, 1.07353503E-03, -4.63796865E-04, ] - [ -1.96520084E-03, 6.15238542E-03, -6.37766130E-04, ] - [ -6.54228251E-03, 7.29978687E-04, -3.88550853E-03, ] - [ -1.34879598E-03, 1.31616283E-03, -1.35663859E-03, ] - [ -4.41181956E-04, 3.44830409E-03, -1.30475039E-04, ] - [ -1.29797755E-03, 1.41156957E-04, 2.09607682E-03, ] - [ 5.00820628E-04, -5.64437663E-04, 4.66735733E-04, ] - [ -1.09184343E-03, -9.91633017E-04, 2.44034628E-03, ] - [ -1.46776966E-03, 7.24875455E-04, 7.06958693E-04, ] - [ -4.79186272E-03, -3.69546740E-03, 4.17683942E-03, ] - [ -4.18044355E-03, -1.92368447E-03, -2.58649823E-04, ] - [ -2.59761842E-04, -3.80124677E-03, -9.08753024E-04, ] - [ 7.08159614E-04, 1.54891216E-03, -2.11152410E-03, ] - [ -5.69003434E-04, 1.79882119E-03, -7.69084107E-04, ] - [ -1.12076808E-03, -5.12866519E-03, -1.05446772E-03, ] - [ 5.39639706E-04, -3.56693739E-03, -1.67978416E-03, ] - [ -3.10779510E-04, 5.41167778E-03, -1.17859014E-03, ] - [ 1.90692889E-03, 1.78654875E-03, -1.73079526E-03, ] - [ 4.53978275E-03, 7.31285522E-04, -9.07254749E-04, ] - [ 4.70332587E-03, -2.90475144E-04, 4.49367421E-03, ] - [ -3.32138743E-04, 3.13210087E-04, -2.67962816E-03, ] - [ 3.17294155E-03, -3.22040065E-04, -2.64135046E-03, ] - [ -1.05795970E-03, -1.46478646E-03, -9.47284656E-04, ] - [ -3.43194081E-03, 8.07517926E-05, -2.73286975E-03, ] force_length_stats: {min: 8.87273025E-04, max: 2.48599025E-02, mean: 8.67195050E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.53092590 2 2.50234 10.55703840 3 2.50234 10.49269773 4 2.50234 10.51434255 5 2.11192 13.37126798 6 2.11192 13.39582870 7 2.11192 13.30273637 8 2.11192 13.34132444 9 2.11192 13.42464152 10 2.11192 13.37981607 11 2.50234 10.65595939 12 2.11192 13.40254380 13 2.11192 13.31451650 14 2.11192 13.27156693 15 2.50234 10.54614129 16 2.50234 10.51064615 17 2.50234 10.51348467 18 2.50234 10.48981716 19 2.50234 10.51299383 20 2.11192 13.26609684 21 2.50234 10.59124501 22 2.50234 10.55694571 23 2.50234 10.58492310 24 2.11192 13.34935582 25 2.11192 13.31569933 26 2.11192 13.31698330 27 2.11192 13.38150747 28 2.11192 13.39951759 29 2.11192 13.31504425 30 2.50234 10.52780971 31 2.50234 10.60026029 32 2.50234 10.59858492 33 2.31107 3.21658604 34 2.31107 3.22517525 35 2.31107 3.24447449 36 2.31107 3.18552871 37 2.31107 3.21315235 38 2.31107 3.22438816 39 2.31107 3.22223500 40 2.31107 3.22845550 41 2.31107 3.27316960 42 2.31107 3.24543219 43 2.31107 3.23114516 44 2.31107 3.22317369 45 2.31107 3.22241438 46 2.31107 3.22361927 47 2.31107 3.21610464 48 2.31107 3.17536236 49 2.31107 3.22541865 50 2.31107 3.24784114 51 2.31107 3.22827240 52 2.31107 3.27760918 53 2.31107 3.20661899 54 2.31107 3.21305005 55 2.31107 3.20986564 56 2.31107 3.22429333 57 2.31107 3.23469774 58 2.31107 3.24595760 59 2.31107 3.19892516 60 2.31107 3.21651367 61 2.31107 3.23418113 62 2.31107 3.23147026 63 2.31107 3.18243069 64 2.31107 3.22159468 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 166.020006176930593 Compensation charge over fft grid = 166.019067373962258 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30814 -1.81024 -0.00003 0.00004 -0.00005 -0.00018 0.00008 0.00001 0.00004 -0.00002 0.00002 -0.00003 ... -1.81024 10.49234 0.00019 -0.00021 0.00019 -0.00002 0.00032 -0.00054 -0.00024 0.00018 -0.00006 0.00019 ... -0.00003 0.00019 0.06802 -0.00001 0.00001 -0.32673 -0.00002 0.00003 0.00002 0.00002 0.00003 -0.00005 ... 0.00004 -0.00021 -0.00001 0.06801 -0.00001 -0.00002 -0.32668 -0.00002 -0.00005 -0.00006 0.00001 0.00003 ... -0.00005 0.00019 0.00001 -0.00001 0.06801 0.00003 -0.00002 -0.32669 -0.00006 -0.00005 -0.00001 0.00001 ... -0.00018 -0.00002 -0.32673 -0.00002 0.00003 4.72354 0.00031 -0.00043 -0.00036 0.00030 0.00000 0.00055 ... 0.00008 0.00032 -0.00002 -0.32668 -0.00002 0.00031 4.72318 0.00032 0.00055 -0.00014 0.00023 -0.00041 ... 0.00001 -0.00054 0.00003 -0.00002 -0.32669 -0.00043 0.00032 4.72328 -0.00013 0.00055 0.00013 0.00034 ... 0.00004 -0.00024 0.00002 -0.00005 -0.00006 -0.00036 0.00055 -0.00013 -0.69499 -0.00004 -0.00001 -0.00006 ... -0.00002 0.00018 0.00002 -0.00006 -0.00005 0.00030 -0.00014 0.00055 -0.00004 -0.69501 -0.00003 0.00002 ... 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00023 0.00013 -0.00001 -0.00003 -0.69514 -0.00002 ... -0.00003 0.00019 -0.00005 0.00003 0.00001 0.00055 -0.00041 0.00034 -0.00006 0.00002 -0.00002 -0.69519 ... ... only 12 components have been written... Atom # 64 -1.66888 4.62131 -0.00002 0.00003 0.00026 0.00010 -0.00015 -0.00171 4.62131 -15.29433 0.00005 -0.00007 -0.00085 -0.00031 0.00043 0.00529 -0.00002 0.00005 -0.45727 -0.00004 -0.00000 2.49123 0.00029 0.00001 0.00003 -0.00007 -0.00004 -0.45728 -0.00000 0.00029 2.49128 -0.00001 0.00026 -0.00085 -0.00000 -0.00000 -0.45725 0.00001 -0.00001 2.49107 0.00010 -0.00031 2.49123 0.00029 0.00001 -15.80489 -0.00180 -0.00008 -0.00015 0.00043 0.00029 2.49128 -0.00001 -0.00180 -15.80518 0.00008 -0.00171 0.00529 0.00001 -0.00001 2.49107 -0.00008 0.00008 -15.80385 Augmentation waves occupancies Rhoij: Atom # 1 1.20390 -0.01098 -0.01640 0.02272 -0.03655 -0.00046 0.00076 -0.00089 -0.00729 0.00937 0.00756 0.00775 ... -0.01098 0.00013 0.00068 -0.00104 0.00115 0.00001 -0.00001 0.00001 -0.00069 0.00035 -0.00021 0.00043 ... -0.01640 0.00068 0.99120 -0.08421 0.06761 0.01020 -0.00092 0.00081 0.00094 -0.00085 0.00327 -0.05913 ... 0.02272 -0.00104 -0.08421 0.90412 -0.07023 -0.00092 0.00875 -0.00090 -0.07040 -0.00059 0.00161 0.00889 ... -0.03655 0.00115 0.06761 -0.07023 0.89757 0.00080 -0.00089 0.00873 0.00010 -0.06746 0.00536 -0.00577 ... -0.00046 0.00001 0.01020 -0.00092 0.00080 0.00013 -0.00001 0.00001 0.00001 -0.00007 -0.00005 0.00040 ... 0.00076 -0.00001 -0.00092 0.00875 -0.00089 -0.00001 0.00010 -0.00001 0.00036 0.00005 -0.00006 -0.00001 ... -0.00089 0.00001 0.00081 -0.00090 0.00873 0.00001 -0.00001 0.00010 0.00006 0.00037 -0.00001 -0.00004 ... -0.00729 -0.00069 0.00094 -0.07040 0.00010 0.00001 0.00036 0.00006 1.99312 -0.00032 0.00063 -0.00051 ... 0.00937 0.00035 -0.00085 -0.00059 -0.06746 -0.00007 0.00005 0.00037 -0.00032 1.99290 0.00017 0.00043 ... 0.00756 -0.00021 0.00327 0.00161 0.00536 -0.00005 -0.00006 -0.00001 0.00063 0.00017 1.99236 0.00029 ... 0.00775 0.00043 -0.05913 0.00889 -0.00577 0.00040 -0.00001 -0.00004 -0.00051 0.00043 0.00029 1.99238 ... ... only 12 components have been written... Atom # 64 1.90759 0.01131 0.00134 0.00074 -0.02467 0.00009 0.00001 -0.00126 0.01131 0.00057 0.00002 0.00009 0.00045 -0.00000 0.00000 0.00005 0.00134 0.00002 1.53068 0.05810 0.00354 0.01024 0.00140 -0.00003 0.00074 0.00009 0.05810 1.53714 -0.01010 0.00140 0.01031 -0.00004 -0.02467 0.00045 0.00354 -0.01010 1.49525 -0.00004 -0.00004 0.01004 0.00009 -0.00000 0.01024 0.00140 -0.00004 0.00010 0.00000 0.00000 0.00001 0.00000 0.00140 0.01031 -0.00004 0.00000 0.00010 -0.00000 -0.00126 0.00005 -0.00003 -0.00004 0.01004 0.00000 -0.00000 0.00011 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.59353229763669E-02 2.68840485853776E-02 -2.01576594397053E-02 6.97399324576505E-03 1.13996952772114E-02 1.13619397756870E+01 2.24566170135262E-03 1.13310739475672E+01 -1.90042453297399E-02 1.31613178402534E-02 1.13400912789312E+01 1.13856613586035E+01 1.13010163624758E+01 1.04674865351343E-01 2.04001671670864E-02 1.12599700842738E+01 6.08634360046983E-02 1.13735529352592E+01 1.12646263266821E+01 1.12210090405725E+01 -1.02999519657986E-01 1.12726120626503E+01 1.13003095452055E+01 1.14002503164629E+01 3.14269530820051E-02 5.71509996179990E+00 5.63155274402487E+00 2.47110606332300E-02 5.73459609224330E+00 1.70575393238401E+01 1.56622392107561E-02 1.70274658335372E+01 5.68050332332858E+00 4.57866650193688E-02 1.69665863797448E+01 1.70610062871486E+01 1.12978740481585E+01 5.66264705047309E+00 5.62721681915572E+00 1.12920635586948E+01 5.73862152351095E+00 1.70773623560337E+01 1.13184599956879E+01 1.70157170968979E+01 5.66778223196847E+00 1.13116935704247E+01 1.70072096756576E+01 1.70350786945411E+01 5.68434535692662E+00 1.58691093783073E-02 5.68009735684272E+00 5.67692989456167E+00 1.84122823521620E-02 1.70301308152022E+01 5.67535594948249E+00 1.13332970907779E+01 5.66781266693513E+00 5.69489751892833E+00 1.13101873148000E+01 1.70340521053545E+01 1.69807377891324E+01 2.17022978389834E-02 5.66023509035793E+00 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-1.46478646438259E-03 -9.47284656244814E-04 -3.43194080975435E-03 8.07517925700050E-05 -2.73286974755255E-03 Reduced forces (fred) -2.24419110613200E-01 -2.22947352478365E-01 2.26109024619076E-01 -4.54531685264511E-02 -9.62360557841138E-02 -6.95991806429986E-02 4.73962558035189E-02 1.63836595825165E-01 1.20241833297663E-01 -2.72040365740083E-01 1.72746596748294E-01 -2.72331845696284E-01 1.39676837451274E-01 -4.23013326527705E-01 -1.51615251810658E-01 2.47805728254677E-01 -3.11471311084401E-01 -1.75455010357175E-02 1.87811783037179E-01 4.05546387551737E-01 3.44394394461716E-01 1.55366689604562E-01 2.09767745470115E-01 -1.97093307836871E-01 -2.45648920340113E-01 -1.90049040300668E-01 2.00761072528778E-01 -1.58493144411776E-01 -1.41630728715014E-01 -1.39382350465560E-01 -2.62168614750614E-01 -8.20046755460876E-04 3.74866693264396E-03 -2.77884681638000E-01 3.65747971920890E-01 -2.45898657900613E-02 1.09958380754330E-01 1.05303984428606E-01 1.23129836559157E-01 9.26308765743504E-02 -3.31730191158855E-01 -1.73060107569430E-01 1.37119552914587E-01 2.47933508576702E-02 1.25380546732488E-02 1.15911115286519E-01 1.36856464491055E-01 2.89658486232254E-02 -1.13302285439125E-01 -1.51385219521647E-01 2.72063250494681E-02 -5.49853042567414E-02 -4.78908921102773E-02 -3.94552306689966E-02 -1.14958808676960E-01 1.45641616648546E-01 -4.03572171726415E-02 -1.37367855345267E-01 1.17203408635330E-01 2.20609688931425E-03 2.84181000684032E-01 -2.47154408231551E-01 2.04940940362174E-03 -5.24389782905828E-03 -1.64496500989081E-01 2.24013116525502E-02 1.21152483723154E-01 2.91660248794504E-01 1.17620690921168E-01 1.86325458916616E-01 2.03004156995329E-01 -2.12268886622130E-01 -2.17687899762621E-01 -1.58000095497191E-01 1.26744219467955E-01 -2.71169007917150E-01 -1.34800784951343E-01 -7.68701990048695E-02 -2.77483297133171E-01 5.14062485489976E-02 2.42779575367415E-01 -3.23498433666719E-02 2.30563267931256E-01 -3.02912792489743E-01 3.17185716719689E-01 -1.14454150820853E-01 9.91399422619093E-02 7.71250521423973E-02 -6.23943445650339E-02 -9.15704729191365E-02 2.69133290601506E-02 2.41369170879960E-01 2.19101911034030E-01 2.43271408818112E-01 -6.13139497761823E-02 -2.02400176976942E-01 -1.47913566905740E-01 -6.46898933226483E-03 1.10772185088172E-01 -3.77904265551440E-02 -4.19155360878971E-02 3.75980032581767E-02 5.15216279338649E-03 6.71741904806118E-02 -6.55362758517375E-02 -6.61554638346730E-02 9.41683378313890E-02 -1.19769466492940E-01 -1.14514764320742E-02 -7.91128655649363E-02 -1.83481561171842E-02 6.74991937770682E-02 -9.62289194981246E-02 -1.64073291360612E-01 5.85885132196263E-02 8.04796631869596E-02 5.31502646200457E-02 5.66973270514931E-03 5.60679970731726E-02 -7.25460337019554E-03 2.66075017263947E-02 -2.43888685222926E-02 1.05164831912373E-02 4.46501410623974E-02 -1.39716466571827E-01 1.44467710969192E-02 1.48374399975345E-01 -1.66480522584069E-02 8.81611624108076E-02 3.05975027050015E-02 -2.98981445101385E-02 3.07909918508428E-02 1.00498521726652E-02 -7.83008551149178E-02 2.95033663763331E-03 2.94724508225154E-02 -3.22580746160697E-03 -4.76199726785375E-02 -1.13625432989760E-02 1.28211241687380E-02 -1.05925895104500E-02 2.47863146431483E-02 2.24966408203765E-02 -5.54336484951436E-02 3.33144350118986E-02 -1.64785821764938E-02 -1.60752582175977E-02 1.08709567173254E-01 8.38386226378954E-02 -9.49105857075815E-02 9.48069953390175E-02 4.36265446835567E-02 5.82687507049557E-03 5.83400456906789E-03 8.63080798128269E-02 2.06435599176688E-02 -1.60713466519626E-02 -3.51554766278061E-02 4.79598931360180E-02 1.29210116563327E-02 -4.08486734015924E-02 1.74556795013670E-02 2.53477103086488E-02 1.16437375152997E-01 2.39451347740665E-02 -1.23071432424915E-02 8.09996241430883E-02 3.81636671061316E-02 7.10331913515499E-03 -1.22876428586254E-01 2.67512988205285E-02 -4.32580244785800E-02 -4.05369642338888E-02 3.93274509631049E-02 -1.02987946896442E-01 -1.65454689181798E-02 2.06588081615143E-02 -1.06644295851110E-01 6.64456230140653E-03 -1.01996698030694E-01 7.50558999237782E-03 -7.10998334917943E-03 6.08518883777436E-02 -7.20153792865752E-02 7.35749506181005E-03 6.00270617319080E-02 2.39700562807352E-02 3.32475751964593E-02 2.15037881051838E-02 7.78216943664348E-02 -1.87056679519605E-03 6.20234149722044E-02 Scale of Primitive Cell (acell) [bohr] 2.26852191981407E+01 2.27055462436104E+01 2.27108597344686E+01 Real space primitive translations (rprimd) [bohr] 2.26852124105624E+01 -1.25136940110016E-02 -1.23029597635972E-02 -1.25136940110016E-02 2.27055426928934E+01 2.15624461878544E-03 -1.23029597635972E-02 2.15624461878544E-03 2.27108562997193E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.16979021022627E+04 Angles (23,13,12)= [degrees] 8.99891019183953E+01 9.00621147857999E+01 9.00631860210120E+01 Lengths [Bohr] 2.26852191981407E+01 2.27055462436104E+01 2.27108597344686E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.09656660092178E-05 -3.48242067535753E-07 -1.86115310125295E-06 -3.48242067535753E-07 -2.14127042563149E-05 1.38487238933898E-06 -1.86115310125295E-06 1.38487238933898E-06 -2.32718753273201E-05 Total energy (etotal) [Ha]= -2.71077343989670E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.04313E-02 Relative =-3.84809E-06 --- Iteration: ( 5/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 5, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2710.7967935233 -2.711E+03 1.182E-06 8.454E-02 ETOT 2 -2710.7972702887 -4.768E-04 6.721E-07 2.088E-01 ETOT 3 -2710.7968974569 3.728E-04 1.723E-06 3.958E-02 ETOT 4 -2710.7970392530 -1.418E-04 6.482E-07 2.701E-02 ETOT 5 -2710.7970608595 -2.161E-05 5.412E-07 1.390E-02 ETOT 6 -2710.7971305618 -6.970E-05 6.417E-07 2.565E-02 ETOT 7 -2710.7971221034 8.458E-06 5.328E-07 5.440E-03 ETOT 8 -2710.7971240141 -1.911E-06 4.838E-07 2.143E-03 ETOT 9 -2710.7971270103 -2.996E-06 3.970E-07 1.545E-03 ETOT 10 -2710.7971225890 4.421E-06 4.081E-07 1.915E-03 ETOT 11 -2710.7971201451 2.444E-06 3.731E-07 7.076E-04 ETOT 12 -2710.7971155064 4.639E-06 8.197E-07 1.832E-04 ETOT 13 -2710.7971225798 -7.073E-06 3.691E-07 9.732E-05 ETOT 14 -2710.7971163004 6.279E-06 3.487E-07 2.970E-05 ETOT 15 -2710.7971164688 -1.684E-07 3.346E-07 3.151E-05 ETOT 16 -2710.7971164066 6.225E-08 3.407E-07 3.348E-05 ETOT 17 -2710.7971196007 -3.194E-06 3.922E-07 1.273E-05 ETOT 18 -2710.7971155556 4.045E-06 2.994E-07 1.138E-05 ETOT 19 -2710.7971132423 2.313E-06 3.328E-07 7.548E-06 ETOT 20 -2710.7971166134 -3.371E-06 3.042E-07 6.872E-06 ETOT 21 -2710.7971169141 -3.007E-07 5.041E-07 5.738E-06 ETOT 22 -2710.7971156655 1.249E-06 2.548E-07 2.651E-06 ETOT 23 -2710.7971237649 -8.099E-06 3.307E-07 9.866E-07 At SCF step 23 nres2 = 9.87E-07 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.90439159E-06 sigma(3 2)= -2.08128128E-06 sigma(2 2)= 5.31710623E-06 sigma(3 1)= 4.22456972E-09 sigma(3 3)= 5.18788687E-06 sigma(2 1)= -1.49107791E-06 --- !ResultsGS iteration_state: {dtset: 1, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.7577294, -0.0118578, -0.0014507, ] - [ -0.0118578, 22.7777709, -0.0076959, ] - [ -0.0014507, -0.0076959, 22.7890249, ] lattice_lengths: [ 22.75773, 22.77778, 22.78903, ] lattice_angles: [ 90.039, 90.007, 90.060, ] # degrees, (23, 13, 12) lattice_volume: 1.1813150E+04 convergence: {deltae: -8.099E-06, res2: 9.866E-07, residm: 3.307E-07, diffor: null, } etotal : -2.71079712E+03 entropy : 0.00000000E+00 fermie : -8.52618188E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.90439159E-06, -1.49107791E-06, 4.22456972E-09, ] - [ -1.49107791E-06, 5.31710623E-06, -2.08128128E-06, ] - [ 4.22456972E-09, -2.08128128E-06, 5.18788687E-06, ] pressure_GPa: -1.8054E-01 xred : - [ 2.5074E-03, 2.9807E-03, -2.7013E-03, Cd] - [ 9.1564E-04, 1.2146E-03, 5.0083E-01, Cd] - [ -2.5099E-06, 4.9776E-01, -1.8148E-03, Cd] - [ 3.2877E-03, 4.9798E-01, 5.0345E-01, Cd] - [ 4.9695E-01, 8.3778E-03, 2.5233E-03, Mn] - [ 4.9455E-01, 5.5263E-03, 5.0126E-01, Mn] - [ 4.9523E-01, 4.9117E-01, -7.1682E-03, Mn] - [ 4.9622E-01, 4.9621E-01, 5.0380E-01, Mn] - [ 3.8203E-03, 2.5334E-01, 2.4621E-01, Mn] - [ 2.9600E-03, 2.5360E-01, 7.5218E-01, Mn] - [ 3.3818E-03, 7.4990E-01, 2.5002E-01, Cd] - [ 5.2634E-03, 7.4408E-01, 7.5144E-01, Mn] - [ 4.9740E-01, 2.4878E-01, 2.4703E-01, Mn] - [ 4.9754E-01, 2.5558E-01, 7.5355E-01, Mn] - [ 4.9842E-01, 7.4946E-01, 2.4967E-01, Cd] - [ 4.9856E-01, 7.4818E-01, 7.5005E-01, Cd] - [ 2.5159E-01, 1.9941E-03, 2.5001E-01, Cd] - [ 2.5108E-01, 1.2380E-03, 7.5031E-01, Cd] - [ 2.5148E-01, 4.9813E-01, 2.4998E-01, Cd] - [ 2.5281E-01, 4.9726E-01, 7.5011E-01, Mn] - [ 7.4642E-01, 3.2988E-03, 2.4970E-01, Cd] - [ 7.4966E-01, 2.1617E-03, 7.4990E-01, Cd] - [ 7.4794E-01, 4.9622E-01, 2.4872E-01, Cd] - [ 7.4637E-01, 4.9563E-01, 7.5333E-01, Mn] - [ 2.5566E-01, 2.5301E-01, -2.8697E-03, Mn] - [ 2.5635E-01, 2.5177E-01, 5.0213E-01, Mn] - [ 2.5460E-01, 7.5051E-01, -6.0002E-03, Mn] - [ 2.5153E-01, 7.4448E-01, 5.0615E-01, Mn] - [ 7.4409E-01, 2.5216E-01, -2.3080E-03, Mn] - [ 7.4840E-01, 2.5084E-01, 5.0118E-01, Cd] - [ 7.4925E-01, 7.4720E-01, -2.8729E-03, Cd] - [ 7.4707E-01, 7.5040E-01, 5.0269E-01, Cd] - [ 1.2717E-01, 1.5167E-01, 1.2374E-01, Te] - [ 1.2457E-01, 1.5141E-01, 6.2476E-01, Te] - [ 1.3728E-01, 6.3681E-01, 1.1374E-01, Te] - [ 1.3970E-01, 6.3778E-01, 6.3948E-01, Te] - [ 6.1166E-01, 1.3866E-01, 1.1248E-01, Te] - [ 5.9835E-01, 1.2564E-01, 6.2680E-01, Te] - [ 6.1241E-01, 6.1176E-01, 1.1229E-01, Te] - [ 6.2516E-01, 5.9859E-01, 6.2481E-01, Te] - [ 8.7475E-01, 8.7540E-01, 1.2512E-01, Te] - [ 8.8695E-01, 8.6429E-01, 6.3729E-01, Te] - [ 8.7306E-01, 3.4787E-01, 1.2517E-01, Te] - [ 8.7490E-01, 3.7497E-01, 6.5136E-01, Te] - [ 3.7460E-01, 8.7616E-01, 9.8770E-02, Te] - [ 3.7497E-01, 8.7498E-01, 5.9818E-01, Te] - [ 3.8822E-01, 3.6197E-01, 1.1282E-01, Te] - [ 3.7456E-01, 3.7538E-01, 6.2479E-01, Te] - [ 8.7507E-01, 1.5091E-01, 8.7463E-01, Te] - [ 8.8627E-01, 1.3660E-01, 3.6307E-01, Te] - [ 8.7397E-01, 6.2465E-01, 8.4803E-01, Te] - [ 8.7491E-01, 6.2428E-01, 3.7468E-01, Te] - [ 3.8807E-01, 1.3760E-01, 8.8780E-01, Te] - [ 3.8817E-01, 1.3836E-01, 3.8792E-01, Te] - [ 3.6170E-01, 6.1173E-01, 8.8833E-01, Te] - [ 3.7504E-01, 6.2408E-01, 4.0150E-01, Te] - [ 1.2499E-01, 8.4847E-01, 8.7456E-01, Te] - [ 1.3744E-01, 8.6317E-01, 3.8706E-01, Te] - [ 1.3840E-01, 3.6179E-01, 8.6183E-01, Te] - [ 1.2610E-01, 3.4831E-01, 3.7577E-01, Te] - [ 6.1300E-01, 8.8769E-01, 8.8694E-01, Te] - [ 6.1309E-01, 8.8788E-01, 3.8683E-01, Te] - [ 6.2510E-01, 3.7532E-01, 8.7450E-01, Te] - [ 5.9901E-01, 3.7538E-01, 3.7445E-01, Te] cartesian_forces: # hartree/bohr - [ 5.61238079E-03, 6.00700424E-03, -5.81577507E-03, ] - [ 2.44805654E-03, 2.94435312E-03, 2.02104914E-03, ] - [ -1.20012646E-03, -5.37671474E-03, -4.44105869E-03, ] - [ 7.79055300E-03, -3.61971417E-03, 7.71037374E-03, ] - [ -9.71304905E-04, 9.77607283E-03, 6.88921847E-04, ] - [ -5.27397255E-03, 6.37113387E-03, -6.56176938E-04, ] - [ -3.11130228E-03, -1.02673487E-02, -9.40900901E-03, ] - [ -5.81485988E-03, -6.79734530E-03, 6.37169105E-03, ] - [ 3.85038907E-04, 3.03859855E-03, -2.23391917E-03, ] - [ 1.81318757E-03, 4.25474139E-03, 4.02489325E-03, ] - [ 5.68520863E-03, 5.30445258E-04, 2.75072935E-04, ] - [ 3.05019019E-03, -5.83557921E-03, -1.36168772E-03, ] - [ -2.41435269E-03, -2.78421910E-03, -2.75119942E-03, ] - [ -1.42226713E-03, 9.08862372E-03, 6.13801565E-03, ] - [ -4.66238537E-03, -8.90837484E-04, -9.02762536E-04, ] - [ -4.11127244E-03, -4.81230304E-03, -6.00947249E-04, ] - [ 3.92014250E-03, 5.26142031E-03, -4.76045448E-04, ] - [ 1.91603323E-03, 2.26333093E-03, 9.20788274E-04, ] - [ 3.77952890E-03, -5.05924077E-03, 9.28519820E-04, ] - [ 4.60620226E-03, -3.08351462E-03, -1.18010372E-06, ] - [ -8.39237070E-03, 7.80822466E-03, -2.61973953E-03, ] - [ -5.06501985E-04, 5.95423932E-03, -3.23546025E-04, ] - [ -3.55876265E-03, -8.29669847E-03, -3.02822481E-03, ] - [ -5.81216685E-03, -5.24501508E-03, 5.45280918E-03, ] - [ 6.07419099E-03, 5.60780912E-03, -2.99308180E-03, ] - [ 6.34786330E-03, 4.87908119E-03, 2.13726031E-03, ] - [ 3.26109676E-03, -3.05795699E-03, -5.62247096E-03, ] - [ -1.21539524E-04, -4.34800382E-03, 6.55766056E-03, ] - [ -7.48092354E-03, 4.41773415E-03, -2.34335400E-03, ] - [ -3.68482819E-03, 2.36506601E-03, 3.08407242E-03, ] - [ -4.91720964E-04, -6.42629723E-03, -5.97142249E-03, ] - [ -6.05659482E-03, 1.37602399E-04, 5.92566673E-03, ] - [ 7.78076476E-03, 2.10786471E-03, -5.62486539E-03, ] - [ 2.69882260E-03, 3.51977509E-03, -8.49695756E-04, ] - [ 5.30731907E-03, -1.45022435E-03, -3.82846952E-03, ] - [ 5.04941447E-03, -7.47128665E-03, 5.35272103E-03, ] - [ 4.86219237E-04, 4.50992537E-03, 8.12499691E-04, ] - [ -4.80294615E-03, 5.26047824E-03, 6.69411243E-03, ] - [ -6.85599049E-03, -7.49960607E-03, -6.01825084E-03, ] - [ -5.37679157E-04, -4.87604405E-03, 1.67065263E-03, ] - [ -9.12088569E-04, 2.09872195E-03, -1.90923916E-03, ] - [ 4.21139448E-03, -1.24190113E-03, 4.90345725E-03, ] - [ -4.34823139E-03, -2.58194577E-03, -4.01540021E-03, ] - [ -5.52032890E-04, -1.09931243E-04, 1.75944225E-03, ] - [ 8.16464652E-05, 3.19169539E-03, -1.47960056E-03, ] - [ -9.30695905E-05, 1.07688334E-03, 6.09466278E-04, ] - [ 6.79870424E-04, -9.58043499E-04, 4.73705455E-04, ] - [ -6.60701633E-04, -1.24399673E-03, 3.79763239E-03, ] - [ -1.71604655E-03, 3.72485584E-03, 5.40570505E-04, ] - [ 2.42212805E-03, 3.94682464E-03, -2.67664666E-03, ] - [ -2.61284803E-03, -3.61532654E-03, -2.26252347E-03, ] - [ -2.04659003E-04, -4.24735753E-03, 1.06131751E-03, ] - [ 3.42448709E-04, 3.27876789E-03, -3.16274359E-03, ] - [ -1.42063558E-03, 3.56222828E-03, -1.90328104E-03, ] - [ 2.67637796E-04, -6.72357109E-03, -2.52282085E-03, ] - [ 9.05335273E-04, -3.92775289E-03, 7.53351309E-04, ] - [ 1.58995151E-03, 1.70861886E-03, -9.63380389E-04, ] - [ 6.85394233E-03, -1.03147973E-03, 3.76080606E-03, ] - [ 5.63445007E-03, 1.40440365E-03, -1.81085583E-04, ] - [ 5.25655414E-03, -1.84303486E-03, 3.71179336E-03, ] - [ -5.19009863E-03, 4.75995797E-03, 1.74638454E-03, ] - [ -3.86323179E-03, 3.73083833E-03, 1.95132318E-03, ] - [ -1.96000024E-03, -2.22186643E-03, -1.10284144E-03, ] - [ -5.44006034E-03, -1.64316331E-03, -1.78358533E-03, ] force_length_stats: {min: 1.24088227E-03, max: 1.42698319E-02, mean: 6.60390069E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.53411927 2 2.50234 10.54920038 3 2.50234 10.49716573 4 2.50234 10.51876958 5 2.11192 13.35504251 6 2.11192 13.37345054 7 2.11192 13.30118065 8 2.11192 13.32966554 9 2.11192 13.38913451 10 2.11192 13.35110139 11 2.50234 10.63367151 12 2.11192 13.37589072 13 2.11192 13.31529046 14 2.11192 13.27020810 15 2.50234 10.53686267 16 2.50234 10.50149626 17 2.50234 10.50578867 18 2.50234 10.48290791 19 2.50234 10.50797229 20 2.11192 13.26251995 21 2.50234 10.57751700 22 2.50234 10.55175134 23 2.50234 10.56442919 24 2.11192 13.34500564 25 2.11192 13.31520853 26 2.11192 13.31105651 27 2.11192 13.37652259 28 2.11192 13.37866756 29 2.11192 13.30825749 30 2.50234 10.52180738 31 2.50234 10.58071695 32 2.50234 10.58360664 33 2.31107 3.21716497 34 2.31107 3.21618857 35 2.31107 3.22957687 36 2.31107 3.21371652 37 2.31107 3.21990721 38 2.31107 3.21563453 39 2.31107 3.20805076 40 2.31107 3.21146754 41 2.31107 3.25018167 42 2.31107 3.23024660 43 2.31107 3.22091944 44 2.31107 3.21725175 45 2.31107 3.20747220 46 2.31107 3.21643064 47 2.31107 3.21688972 48 2.31107 3.18662370 49 2.31107 3.21622355 50 2.31107 3.22832013 51 2.31107 3.22184200 52 2.31107 3.24644804 53 2.31107 3.21016620 54 2.31107 3.21657504 55 2.31107 3.20740835 56 2.31107 3.20434454 57 2.31107 3.22424185 58 2.31107 3.23288863 59 2.31107 3.19693386 60 2.31107 3.21840842 61 2.31107 3.22108394 62 2.31107 3.22481680 63 2.31107 3.19958614 64 2.31107 3.21609813 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 166.042374875254296 Compensation charge over fft grid = 166.041764636819920 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30810 -1.80998 -0.00002 0.00003 -0.00003 -0.00012 0.00003 0.00008 0.00002 0.00000 0.00002 -0.00001 ... -1.80998 10.49026 0.00013 -0.00014 0.00012 -0.00000 0.00028 -0.00051 -0.00011 0.00004 -0.00007 0.00006 ... -0.00002 0.00013 0.06802 -0.00001 0.00001 -0.32677 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00006 ... 0.00003 -0.00014 -0.00001 0.06801 -0.00001 0.00000 -0.32672 -0.00000 -0.00006 -0.00004 -0.00001 0.00005 ... -0.00003 0.00012 0.00001 -0.00001 0.06801 0.00001 -0.00000 -0.32673 -0.00004 -0.00006 -0.00002 -0.00001 ... -0.00012 -0.00000 -0.32677 0.00000 0.00001 4.72406 0.00004 -0.00017 -0.00031 0.00024 0.00000 0.00052 ... 0.00003 0.00028 0.00000 -0.32672 -0.00000 0.00004 4.72368 0.00008 0.00052 -0.00010 0.00022 -0.00036 ... 0.00008 -0.00051 0.00001 -0.00000 -0.32673 -0.00017 0.00008 4.72382 -0.00009 0.00052 0.00013 0.00029 ... 0.00002 -0.00011 0.00004 -0.00006 -0.00004 -0.00031 0.00052 -0.00009 -0.69486 -0.00005 -0.00003 -0.00008 ... 0.00000 0.00004 0.00000 -0.00004 -0.00006 0.00024 -0.00010 0.00052 -0.00005 -0.69489 -0.00004 0.00003 ... 0.00002 -0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00022 0.00013 -0.00003 -0.00004 -0.69503 -0.00002 ... -0.00001 0.00006 -0.00006 0.00005 -0.00001 0.00052 -0.00036 0.00029 -0.00008 0.00003 -0.00002 -0.69506 ... ... only 12 components have been written... Atom # 64 -1.66879 4.62098 -0.00000 0.00001 0.00027 0.00003 -0.00007 -0.00171 4.62098 -15.29315 0.00002 -0.00003 -0.00085 -0.00011 0.00020 0.00526 -0.00000 0.00002 -0.45727 -0.00005 -0.00000 2.49117 0.00030 0.00001 0.00001 -0.00003 -0.00005 -0.45728 -0.00000 0.00030 2.49120 0.00000 0.00027 -0.00085 -0.00000 -0.00000 -0.45724 0.00001 0.00000 2.49099 0.00003 -0.00011 2.49117 0.00030 0.00001 -15.80422 -0.00184 -0.00006 -0.00007 0.00020 0.00030 2.49120 0.00000 -0.00184 -15.80442 0.00003 -0.00171 0.00526 0.00001 0.00000 2.49099 -0.00006 0.00003 -15.80312 Augmentation waves occupancies Rhoij: Atom # 1 1.19641 -0.01087 -0.00786 0.01250 -0.02634 -0.00031 0.00058 -0.00071 -0.00232 0.00435 0.00813 0.00363 ... -0.01087 0.00013 0.00053 -0.00085 0.00097 0.00001 -0.00001 0.00001 -0.00010 -0.00025 -0.00023 -0.00011 ... -0.00786 0.00053 0.97247 -0.06046 0.04478 0.00999 -0.00061 0.00051 0.00192 -0.00131 0.00207 -0.05909 ... 0.01250 -0.00085 -0.06046 0.88028 -0.05048 -0.00061 0.00850 -0.00063 -0.07046 0.00052 -0.00105 0.00970 ... -0.02634 0.00097 0.04478 -0.05048 0.88045 0.00051 -0.00063 0.00854 0.00062 -0.06743 0.00384 -0.00673 ... -0.00031 0.00001 0.00999 -0.00061 0.00051 0.00012 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00039 ... 0.00058 -0.00001 -0.00061 0.00850 -0.00063 -0.00001 0.00010 -0.00001 0.00036 0.00004 -0.00003 -0.00003 ... -0.00071 0.00001 0.00051 -0.00063 0.00854 0.00001 -0.00001 0.00010 0.00005 0.00036 0.00000 -0.00003 ... -0.00232 -0.00010 0.00192 -0.07046 0.00062 0.00000 0.00036 0.00005 1.99325 -0.00048 0.00037 -0.00068 ... 0.00435 -0.00025 -0.00131 0.00052 -0.06743 -0.00005 0.00004 0.00036 -0.00048 1.99315 0.00007 0.00056 ... 0.00813 -0.00023 0.00207 -0.00105 0.00384 -0.00004 -0.00003 0.00000 0.00037 0.00007 1.99253 0.00022 ... 0.00363 -0.00011 -0.05909 0.00970 -0.00673 0.00039 -0.00003 -0.00003 -0.00068 0.00056 0.00022 1.99266 ... ... only 12 components have been written... Atom # 64 1.90746 0.01098 0.00224 0.00061 -0.02263 0.00010 0.00002 -0.00118 0.01098 0.00056 0.00005 0.00007 0.00047 0.00000 0.00000 0.00005 0.00224 0.00005 1.52598 0.05340 0.00431 0.00999 0.00135 0.00001 0.00061 0.00007 0.05340 1.53072 -0.01185 0.00135 0.01023 -0.00013 -0.02263 0.00047 0.00431 -0.01185 1.49147 0.00001 -0.00013 0.00991 0.00010 0.00000 0.00999 0.00135 0.00001 0.00010 0.00000 0.00000 0.00002 0.00000 0.00135 0.01023 -0.00013 0.00000 0.00010 -0.00000 -0.00118 0.00005 0.00001 -0.00013 0.00991 0.00000 -0.00000 0.00010 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 5.70312363242939E-02 6.78851371705770E-02 -6.15874296134912E-02 2.00969888599360E-02 2.38009417102956E-02 1.14135250274775E+01 -5.95684089564162E-03 1.13379488862718E+01 -4.51873792830790E-02 6.81864241209488E-02 1.13389120394291E+01 1.14694014681309E+01 1.13092738615675E+01 1.84915182548250E-01 5.67183646417126E-02 1.12539628772715E+01 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3.12276516254629E+00 2.02304380542469E+01 8.83175415270961E+00 3.14400810076675E+00 8.83870636412272E+00 8.22292330539832E+00 1.39227068937123E+01 2.02389892252453E+01 8.52708636561379E+00 1.42076682365043E+01 9.14444996621459E+00 2.83313977692238E+00 1.93180004586407E+01 1.99236994814360E+01 3.11700731005655E+00 1.96563671316471E+01 8.81388095153225E+00 3.14417862600577E+00 8.23239707949902E+00 1.96373112557939E+01 2.86502194200988E+00 7.92926953950264E+00 8.56054438953543E+00 1.39387547166776E+01 2.02054462759465E+01 2.02048671451265E+01 1.39415035770519E+01 2.02137668123632E+01 8.80767129528124E+00 1.42201173508435E+01 8.53491144921403E+00 1.99252335425934E+01 1.36272253311655E+01 8.54035092848595E+00 8.52970262879473E+00 Reduced coordinates (xred) 2.50739699264624E-03 2.98071661844425E-03 -2.70133774708446E-03 9.15642061052167E-04 1.21461194574946E-03 5.00834756101927E-01 -2.50990288294493E-06 4.97763146176672E-01 -1.81476252034036E-03 3.28774747048095E-03 4.97977857682729E-01 5.03454565498176E-01 4.96946627496397E-01 8.37778527198051E-03 2.52330855314928E-03 4.94546506607024E-01 5.52633199678814E-03 5.01256721338299E-01 4.95232153588873E-01 4.91169543599533E-01 -7.16821947301189E-03 4.96220893945730E-01 4.96209519614898E-01 5.03795446271719E-01 3.82029049630147E-03 2.53338007602581E-01 2.46214961765554E-01 2.96004636222014E-03 2.53600023639084E-01 7.52181303278009E-01 3.38183146180503E-03 7.49901570972235E-01 2.50016020112344E-01 5.26339206033959E-03 7.44081659652164E-01 7.51437105004899E-01 4.97398729626974E-01 2.48778162103367E-01 2.47030176663711E-01 4.97544912830323E-01 2.55582511243394E-01 7.53547379935495E-01 4.98422382715911E-01 7.49464645791477E-01 2.49672472192567E-01 4.98564971160237E-01 7.48177386599437E-01 7.50048604091271E-01 2.51586768821541E-01 1.99414522034719E-03 2.50013520053256E-01 2.51081789210529E-01 1.23797508501412E-03 7.50306203367853E-01 2.51480820307828E-01 4.98125752577195E-01 2.49982165350233E-01 2.52805223320299E-01 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1.39695783112533E-01 6.37783318044665E-01 6.39476037069405E-01 6.11663017844875E-01 1.38660833364705E-01 1.12475139710010E-01 5.98352514960200E-01 1.25641746930587E-01 6.26802126313664E-01 6.12413098284258E-01 6.11757298866537E-01 1.12290626760569E-01 6.25164762274260E-01 5.98588201893203E-01 6.24814376488390E-01 8.74754063048767E-01 8.75401825568269E-01 1.25118070423001E-01 8.86950246205852E-01 8.64287445282414E-01 6.37286003737390E-01 8.73064030129238E-01 3.47869796153652E-01 1.25174407058312E-01 8.74904727272947E-01 3.74974624680887E-01 6.51355799594554E-01 3.74603811764299E-01 8.76164955999224E-01 9.87704670504326E-02 3.74969524353188E-01 8.74977538296243E-01 5.98183642220059E-01 3.88222355831561E-01 3.61967259299979E-01 1.12822735950755E-01 3.74557099104928E-01 3.75379250269479E-01 6.24787555889966E-01 8.75065238203243E-01 1.50913862768384E-01 8.74631583415266E-01 8.86267610519643E-01 1.36601690681828E-01 3.63068284467670E-01 8.73969818992839E-01 6.24653754161111E-01 8.48032217001034E-01 8.74913049653925E-01 6.24284619902211E-01 3.74682419133083E-01 3.88066445625844E-01 1.37599027960820E-01 8.87798406589927E-01 3.88173943934359E-01 1.38362808790956E-01 3.87920692185001E-01 3.61699780227304E-01 6.11729409335926E-01 8.88332074100831E-01 3.75040448102498E-01 6.24082371580604E-01 4.01500149000688E-01 1.24989156555051E-01 8.48468147520654E-01 8.74561795401763E-01 1.37439194943859E-01 8.63165044801740E-01 3.87060138955763E-01 1.38402156345315E-01 3.61785654895065E-01 8.61831360054544E-01 1.26097694012833E-01 3.48306982523960E-01 3.75768945445603E-01 6.13003482168606E-01 8.87687431467609E-01 8.86943959020372E-01 6.13092493081181E-01 8.87883796468116E-01 3.86826280276133E-01 6.25099113674605E-01 3.75324425224165E-01 8.74501165575070E-01 5.99014931832296E-01 3.75380703495940E-01 3.74454832115191E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02673E-02 4.13867E-03 (free atoms) 5.61238079201947E-03 6.00700423661315E-03 -5.81577506961964E-03 2.44805653545247E-03 2.94435311633434E-03 2.02104914224443E-03 -1.20012646032222E-03 -5.37671473505245E-03 -4.44105868581011E-03 7.79055300006799E-03 -3.61971416873427E-03 7.71037373909380E-03 -9.71304905377793E-04 9.77607283375193E-03 6.88921846702885E-04 -5.27397254816743E-03 6.37113387354562E-03 -6.56176938273218E-04 -3.11130228419192E-03 -1.02673487240016E-02 -9.40900901384970E-03 -5.81485987889987E-03 -6.79734530153823E-03 6.37169104980456E-03 3.85038907356994E-04 3.03859854998813E-03 -2.23391916743990E-03 1.81318757002646E-03 4.25474138633775E-03 4.02489324556846E-03 5.68520863393277E-03 5.30445257988335E-04 2.75072934726755E-04 3.05019018512369E-03 -5.83557921422117E-03 -1.36168772175443E-03 -2.41435268928619E-03 -2.78421909848705E-03 -2.75119941591995E-03 -1.42226713176710E-03 9.08862371510724E-03 6.13801564645875E-03 -4.66238537354533E-03 -8.90837483714821E-04 -9.02762536137373E-04 -4.11127244002084E-03 -4.81230303939212E-03 -6.00947248624467E-04 3.92014249695602E-03 5.26142030757426E-03 -4.76045447988230E-04 1.91603322964945E-03 2.26333093301553E-03 9.20788274342388E-04 3.77952890132665E-03 -5.05924077052443E-03 9.28519819637777E-04 4.60620226246379E-03 -3.08351461693253E-03 -1.18010372267340E-06 -8.39237070322393E-03 7.80822466390923E-03 -2.61973953493976E-03 -5.06501984945623E-04 5.95423932283564E-03 -3.23546024838148E-04 -3.55876264988568E-03 -8.29669846923684E-03 -3.02822481115765E-03 -5.81216684728348E-03 -5.24501508159716E-03 5.45280918114220E-03 6.07419098937825E-03 5.60780912462011E-03 -2.99308180423547E-03 6.34786329859329E-03 4.87908119159783E-03 2.13726030593312E-03 3.26109675957160E-03 -3.05795698962448E-03 -5.62247096301952E-03 -1.21539524381276E-04 -4.34800382448714E-03 6.55766056412810E-03 -7.48092353543674E-03 4.41773415213853E-03 -2.34335400446210E-03 -3.68482818826940E-03 2.36506600555390E-03 3.08407242009738E-03 -4.91720964281204E-04 -6.42629723462017E-03 -5.97142249067385E-03 -6.05659481505306E-03 1.37602398815581E-04 5.92566672599490E-03 7.78076476237541E-03 2.10786470592584E-03 -5.62486539380475E-03 2.69882259883383E-03 3.51977509475940E-03 -8.49695756010021E-04 5.30731907435305E-03 -1.45022434574578E-03 -3.82846951549289E-03 5.04941446910051E-03 -7.47128665067918E-03 5.35272102890749E-03 4.86219236516952E-04 4.50992536989314E-03 8.12499690754264E-04 -4.80294614591229E-03 5.26047824199774E-03 6.69411242989237E-03 -6.85599049112302E-03 -7.49960607165288E-03 -6.01825083573276E-03 -5.37679156742289E-04 -4.87604405232062E-03 1.67065262732791E-03 -9.12088568794154E-04 2.09872194541375E-03 -1.90923915779987E-03 4.21139448294533E-03 -1.24190113360270E-03 4.90345724959687E-03 -4.34823138838156E-03 -2.58194577237022E-03 -4.01540020668916E-03 -5.52032890141910E-04 -1.09931243225324E-04 1.75944225479321E-03 8.16464651872670E-05 3.19169538910756E-03 -1.47960055752434E-03 -9.30695905038508E-05 1.07688333963195E-03 6.09466277938509E-04 6.79870423830059E-04 -9.58043499130322E-04 4.73705454506679E-04 -6.60701632821025E-04 -1.24399672877811E-03 3.79763238558774E-03 -1.71604655152744E-03 3.72485583864506E-03 5.40570504926750E-04 2.42212804765598E-03 3.94682464464377E-03 -2.67664666465412E-03 -2.61284802665064E-03 -3.61532653812318E-03 -2.26252347434357E-03 -2.04659002796872E-04 -4.24735752847652E-03 1.06131750693891E-03 3.42448709388793E-04 3.27876789275099E-03 -3.16274358643709E-03 -1.42063558169446E-03 3.56222827563540E-03 -1.90328103753440E-03 2.67637795795166E-04 -6.72357108742296E-03 -2.52282085157763E-03 9.05335272709395E-04 -3.92775288947125E-03 7.53351309078267E-04 1.58995151009988E-03 1.70861886367496E-03 -9.63380389194566E-04 6.85394232770766E-03 -1.03147972607973E-03 3.76080605903262E-03 5.63445006834365E-03 1.40440365146499E-03 -1.81085583192583E-04 5.25655414077475E-03 -1.84303486223519E-03 3.71179336313063E-03 -5.19009862532673E-03 4.75995796979457E-03 1.74638454241394E-03 -3.86323178779466E-03 3.73083832726046E-03 1.95132318408417E-03 -1.96000023953630E-03 -2.22186642801836E-03 -1.10284144399296E-03 -5.44006034345028E-03 -1.64316331082994E-03 -1.78358532833894E-03 Reduced forces (fred) -1.27662250374596E-01 -1.36804373248612E-01 1.32590213323484E-01 -5.56743628526103E-02 -6.70212184748227E-02 -4.60315284967291E-02 2.72419549503822E-02 1.22421167694094E-01 1.01164277341632E-01 -1.77327033406165E-01 8.26007363647441E-02 -1.75728454089408E-01 2.22216158578125E-02 -2.22683362651430E-01 -1.56260308485525E-02 1.20098235454458E-01 -1.45187814866886E-01 1.49950131375791E-02 7.06707783748205E-02 2.33758013196676E-01 2.14338610727171E-01 1.32261649414299E-01 1.54808458236548E-01 -1.45265372493282E-01 -8.72982095953108E-03 -6.92251277612640E-02 5.09327826092911E-02 -4.12077415791216E-02 -9.68610490580425E-02 -9.16880179843290E-02 -1.29375750618713E-01 -1.20128298068656E-02 -6.25631438798127E-03 -6.94865750078605E-02 1.32947175280217E-01 3.09910503390726E-02 5.49081794701422E-02 6.33685030268310E-02 6.26722224904630E-02 3.24842453644161E-02 -2.06988216088248E-01 -1.39811509574445E-01 1.06093431647990E-01 2.02290591252666E-02 2.05594585584839E-02 9.35052907019256E-02 1.09560160711187E-01 1.36520029062481E-02 -8.91518440129987E-02 -1.19800605694491E-01 1.08947894993104E-02 -4.35763919396859E-02 -5.15238272812713E-02 -2.09636690723632E-02 -8.60721401833547E-02 1.15290189526931E-01 -2.11935136205345E-02 -1.04863269823694E-01 7.02901995534142E-02 9.84517125086224E-06 1.91080088962070E-01 -1.77973628110531E-01 5.97492258506713E-02 1.15969696618797E-02 -1.35632794932528E-01 7.41838661997574E-03 8.08865841460075E-02 1.88914792968589E-01 6.89412776916901E-02 1.32217436293607E-01 1.19442796523067E-01 -1.24313000332412E-01 -1.38172640649476E-01 -1.27684399375302E-01 6.82613841329723E-02 -1.44401999677565E-01 -1.11042873965073E-01 -4.86593208923908E-02 -7.42595743507866E-02 6.96488431829779E-02 1.28111827652829E-01 2.72391899730823E-03 9.90868604910849E-02 -1.49476327498158E-01 1.70297818309462E-01 -1.00732877360032E-01 5.34258985960848E-02 8.38908410392748E-02 -5.38908907708671E-02 -7.02701472582226E-02 1.11055886455844E-02 1.46324940012777E-01 1.36032726342061E-01 1.37844573557196E-01 -3.16049044048711E-03 -1.35047893393420E-01 -1.77055704057610E-01 -4.79634850532557E-02 1.28212706346709E-01 -6.13785703323148E-02 -8.01471677758860E-02 1.93947404749593E-02 -1.20805281443588E-01 3.30663473888031E-02 8.72436253451087E-02 -1.14994035698359E-01 1.70280323928678E-01 -1.22033465513079E-01 -1.10105895455777E-02 -1.02714028357464E-01 -1.84806625561750E-02 1.09376236976897E-01 -1.19827403274689E-01 -1.52518778086171E-01 1.55929117258574E-01 1.70696696435777E-01 1.37082406213619E-01 1.21809613568830E-02 1.11071895606198E-01 -3.81108495790115E-02 2.07791812854997E-02 -4.78297161470710E-02 4.35245269477359E-02 -9.58493888388965E-02 2.83754134628737E-02 -1.11748457297117E-01 9.89194321311394E-02 5.87285069800355E-02 9.14808769877224E-02 1.25642639426712E-02 2.51098321694649E-03 -4.00976200984422E-02 -1.82238821781155E-03 -7.27101249075849E-02 3.37433351532683E-02 2.13170610422156E-03 -2.45254151923781E-02 -1.38809896248802E-02 -1.54829801760071E-02 2.18338026127601E-02 -1.08016720788718E-02 1.50268270372783E-02 2.83568640521180E-02 -8.65548708903094E-02 3.90982756361570E-02 -8.48601011173013E-02 -1.22928981136101E-02 -5.50792170584032E-02 -8.98917455047347E-02 6.10320552564985E-02 5.94163364760544E-02 8.23006849255762E-02 5.15290902783516E-02 4.60874968695196E-03 9.67510775327888E-02 -2.42193749948516E-02 -7.75906430248453E-03 -7.47033031458171E-02 7.21015719016262E-02 3.23699191248213E-02 -8.11711123747595E-02 4.33992724039052E-02 -6.17421475641807E-03 1.53131719958105E-01 5.74412716828210E-02 -2.06488566075562E-02 8.94819882737738E-02 -1.71970557979297E-02 -3.61648233464534E-02 -3.89070897607354E-02 2.19699554046771E-02 -1.55986940034822E-01 2.36050238615425E-02 -8.57030980972580E-02 -1.28210899466857E-01 -3.19237662560959E-02 4.14574563959549E-03 -1.19643706288846E-01 4.20711221662255E-02 -8.45947094388800E-02 1.18173835794966E-01 -1.08469334972801E-01 -3.97692978617471E-02 8.79654536337153E-02 -8.50109727172920E-02 -4.44456447813915E-02 4.45772088302902E-02 5.05774358817721E-02 2.51127386034235E-02 1.23781349483408E-01 3.73493642662421E-02 4.06256331216635E-02 Scale of Primitive Cell (acell) [bohr] 2.27577325132312E+01 2.27777752549869E+01 2.27890261970108E+01 Real space primitive translations (rprimd) [bohr] 2.27577293777956E+01 -1.18577557629896E-02 -1.45066370048188E-03 -1.18577557629896E-02 2.27777708684165E+01 -7.69585851848599E-03 -1.45066370048188E-03 -7.69585851848599E-03 2.27890248513924E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.18131500798566E+04 Angles (23,13,12)= [degrees] 9.00387052480659E+01 9.00072894006638E+01 9.00596796203970E+01 Lengths [Bohr] 2.27577325132312E+01 2.27777752549869E+01 2.27890261970108E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.90439159490605E-06 -1.49107790952410E-06 4.22456972437044E-09 -1.49107790952410E-06 5.31710622999476E-06 -2.08128127549970E-06 4.22456972437044E-09 -2.08128127549970E-06 5.18788687188174E-06 Total energy (etotal) [Ha]= -2.71079712376494E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.36839E-02 Relative =-8.73690E-06 --- Iteration: ( 6/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 6, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2710.8136618893 -2.711E+03 9.677E-05 7.427E-02 ETOT 2 -2710.8754191850 -6.176E-02 1.345E-01 9.821E-02 ETOT 3 -2710.8868673511 -1.145E-02 4.372E-02 6.919E-02 ETOT 4 -2710.8463177001 4.055E-02 5.986E-03 6.003E-02 ETOT 5 -2710.8880385184 -4.172E-02 7.958E+02 9.288E-02 ETOT 6 -2710.7930175668 9.502E-02 1.257E-01 4.886E-01 ETOT 7 -2711.0349195576 -2.419E-01 7.724E-01 2.087E-01 ETOT 8 -2710.9190264292 1.159E-01 2.336E-01 1.898E-01 ETOT 9 -2710.9161337488 2.893E-03 2.635E-02 1.139E-01 ETOT 10 -2711.0695303525 -1.534E-01 4.254E-01 1.256E-01 ETOT 11 -2710.8356850388 2.338E-01 5.183E-02 6.599E-02 ETOT 12 -2710.9683747329 -1.327E-01 1.949E-01 6.854E-02 ETOT 13 -2711.2369792379 -2.686E-01 5.114E-01 2.500E-01 ETOT 14 -2710.8153968143 4.216E-01 3.947E-02 9.261E-02 ETOT 15 -2710.8653362789 -4.994E-02 2.557E-02 4.532E-02 ETOT 16 -2710.9892556872 -1.239E-01 2.697E-01 1.337E-01 ETOT 17 -2710.8688743079 1.204E-01 8.622E-03 4.675E-02 ETOT 18 -2710.8621748939 6.699E-03 1.018E-02 3.208E-02 ETOT 19 -2710.8908268044 -2.865E-02 1.539E-01 4.464E-02 ETOT 20 -2710.9806060252 -8.978E-02 1.450E-01 6.593E-02 ETOT 21 -2710.8964331494 8.417E-02 7.461E-02 2.628E-02 ETOT 22 -2711.0871220983 -1.907E-01 2.751E-01 5.344E-02 ETOT 23 -2710.8963017468 1.908E-01 4.833E-02 3.987E-02 ETOT 24 -2710.8643775924 3.192E-02 5.486E-03 2.323E-02 ETOT 25 -2710.8997294867 -3.535E-02 1.776E-02 3.838E-02 ETOT 26 -2710.8772420360 2.249E-02 3.756E-03 3.324E-02 ETOT 27 -2710.9210862072 -4.384E-02 1.133E-01 2.811E-02 ETOT 28 -2710.8694392055 5.165E-02 9.635E-02 2.452E-02 ETOT 29 -2710.8815649679 -1.213E-02 1.885E-01 6.386E-02 ETOT 30 -2710.9070437006 -2.548E-02 8.684E-02 5.980E-02 ETOT 31 -2710.8464453006 6.060E-02 1.711E-02 3.030E-02 ETOT 32 -2710.8985741626 -5.213E-02 1.138E-01 2.887E-02 ETOT 33 -2710.9208647012 -2.229E-02 2.049E-01 4.777E-02 ETOT 34 -2710.8784390577 4.243E-02 7.404E-02 2.553E-02 ETOT 35 -2710.9863652070 -1.079E-01 1.724E-01 6.800E-02 ETOT 36 -2710.8783497327 1.080E-01 8.177E-02 7.934E-02 ETOT 37 -2710.8055827347 7.277E-02 1.399E-01 6.708E-02 ETOT 38 -2710.8897345403 -8.415E-02 5.118E-02 2.840E-02 ETOT 39 -2711.3213259905 -4.316E-01 5.700E-01 8.226E-02 ETOT 40 -2710.8090002677 5.123E-01 3.487E-02 5.231E-02 ETOT 41 -2712.1891446582 -1.380E+00 8.427E+00 1.466E-01 ETOT 42 -2710.8693592130 1.320E+00 1.674E-01 1.148E-01 ETOT 43 -2710.8528951966 1.646E-02 2.389E-03 4.481E-02 ETOT 44 -2710.8867017856 -3.381E-02 5.630E-02 2.539E-02 ETOT 45 -2710.8489675260 3.773E-02 7.653E-03 2.394E-02 ETOT 46 -2710.9252710140 -7.630E-02 6.328E-02 3.936E-02 ETOT 47 -2710.8883082192 3.696E-02 1.504E-02 3.026E-02 ETOT 48 -2710.8216429615 6.667E-02 9.396E-01 1.668E-01 ETOT 49 -2710.7792686247 4.237E-02 2.802E-02 2.915E-02 ETOT 50 -2710.8722960238 -9.303E-02 9.970E-03 4.681E-02 ETOT 51 -2710.8722168343 7.919E-05 1.607E-02 2.477E-02 ETOT 52 -2710.8976058822 -2.539E-02 2.281E-02 3.951E-02 ETOT 53 -2710.9014675743 -3.862E-03 1.643E-02 3.109E-02 ETOT 54 -2710.8787673853 2.270E-02 4.895E-03 2.681E-02 ETOT 55 -2710.9441943363 -6.543E-02 4.047E+00 2.065E-01 ETOT 56 -2710.8334965536 1.107E-01 1.348E-02 6.693E-02 ETOT 57 -2710.7008023977 1.327E-01 4.384E+01 1.707E-01 ETOT 58 -2710.7862280794 -8.543E-02 2.376E-02 5.791E-02 ETOT 59 -2710.8793163989 -9.309E-02 2.238E-02 1.265E-02 ETOT 60 -2710.8859619488 -6.646E-03 1.836E-02 1.025E-02 ETOT 61 -2710.8858639870 9.796E-05 7.920E-03 9.995E-03 ETOT 62 -2710.8955426197 -9.679E-03 3.537E-02 2.952E-02 ETOT 63 -2710.8824280891 1.311E-02 7.022E-03 1.918E-02 ETOT 64 -2711.1783516667 -2.959E-01 2.420E-01 6.981E-02 ETOT 65 -2710.8780710937 3.003E-01 3.029E-02 6.087E-02 ETOT 66 -2711.0264524682 -1.484E-01 6.924E-02 3.141E-02 ETOT 67 -2710.8722836955 1.542E-01 6.509E-03 2.383E-02 ETOT 68 -2710.9121695843 -3.989E-02 5.134E-02 4.619E-02 ETOT 69 -2710.8865101148 2.566E-02 3.080E-02 1.963E-02 ETOT 70 -2711.1723319259 -2.858E-01 2.852E-01 5.465E-02 ETOT 71 -2710.8538294437 3.185E-01 2.741E-02 2.924E-02 ETOT 72 -2710.8860724076 -3.224E-02 1.445E-02 3.917E-02 ETOT 73 -2725.6672159971 -1.478E+01 4.327E+00 6.362E+01 ETOT 74 -2711.3595478637 1.431E+01 1.268E+00 3.799E-01 ETOT 75 -2710.7718082889 5.877E-01 4.460E-02 2.211E-01 ETOT 76 -2710.8304826526 -5.867E-02 2.000E-02 1.358E-01 ETOT 77 -2710.8629441446 -3.246E-02 9.439E-03 1.202E-01 ETOT 78 -2711.0975490733 -2.346E-01 5.638E+00 1.716E-01 ETOT 79 -2710.8178553729 2.797E-01 1.685E-02 9.075E-02 ETOT 80 -2711.0751972704 -2.573E-01 1.557E-01 9.257E-02 ETOT 81 -2710.8968162035 1.784E-01 6.195E-02 9.162E-02 ETOT 82 -2710.8612120433 3.560E-02 4.656E-03 3.272E-02 ETOT 83 -2710.8985745682 -3.736E-02 6.484E-02 3.360E-02 ETOT 84 -2710.8945784728 3.996E-03 1.302E-02 4.517E-02 ETOT 85 -2710.8791153590 1.546E-02 2.254E-02 2.697E-02 ETOT 86 -2710.8845341793 -5.419E-03 6.776E-03 2.025E-02 ETOT 87 -2710.8923256379 -7.791E-03 9.048E-03 4.390E-02 ETOT 88 -2711.0629211859 -1.706E-01 2.056E-01 6.266E-02 ETOT 89 -2710.8583675102 2.046E-01 9.659E-03 2.732E-02 ETOT 90 -2710.8854226648 -2.706E-02 2.374E-02 1.336E-02 ETOT 91 -2710.9154069660 -2.998E-02 1.594E-02 1.121E-02 ETOT 92 -2710.9180128923 -2.606E-03 1.919E-01 9.737E-02 ETOT 93 -2710.9164143667 1.599E-03 2.130E-01 2.482E-02 ETOT 94 -2710.8802092806 3.621E-02 4.368E-03 1.274E-02 ETOT 95 -2710.9133572603 -3.315E-02 3.243E-02 2.958E-02 ETOT 96 -2710.8896869792 2.367E-02 1.432E-02 7.163E-02 ETOT 97 -2710.9067187542 -1.703E-02 7.166E-03 5.200E-02 ETOT 98 -2710.8940704190 1.265E-02 1.628E-02 1.184E-02 ETOT 99 -2710.9227130496 -2.864E-02 8.458E-02 2.858E-02 ETOT 100 -2710.9820429293 -5.933E-02 1.459E-01 3.980E-02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.12246759E-06 sigma(3 2)= -5.17839608E-06 sigma(2 2)= -1.23342328E-06 sigma(3 1)= 8.33662383E-07 sigma(3 3)= -3.99117932E-06 sigma(2 1)= -3.94757251E-06 scprqt: WARNING - nstep= 100 was not enough SCF cycles to converge; density residual= 3.980E-02 exceeds tolvrs= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 1, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.8097707, -0.0093643, 0.0093963, ] - [ -0.0093643, 22.8334491, -0.0144498, ] - [ 0.0093963, -0.0144498, 22.8521096, ] lattice_lengths: [ 22.80977, 22.83346, 22.85212, ] lattice_angles: [ 90.072, 89.953, 90.047, ] # degrees, (23, 13, 12) lattice_volume: 1.1901958E+04 convergence: {deltae: -5.933E-02, res2: 3.980E-02, residm: 1.459E-01, diffor: null, } etotal : -2.71098204E+03 entropy : 0.00000000E+00 fermie : -8.63618252E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.12246759E-06, -3.94757251E-06, 8.33662383E-07, ] - [ -3.94757251E-06, -1.23342328E-06, -5.17839608E-06, ] - [ 8.33662383E-07, -5.17839608E-06, -3.99117932E-06, ] pressure_GPa: 8.1860E-02 xred : - [ 4.9640E-03, 5.4996E-03, -5.1963E-03, Cd] - [ 1.5033E-03, 2.2984E-03, 5.0160E-01, Cd] - [ -4.7228E-04, 4.9589E-01, -3.2244E-03, Cd] - [ 6.3209E-03, 4.9609E-01, 5.0651E-01, Cd] - [ 4.9534E-01, 1.3377E-02, 4.2264E-03, Mn] - [ 4.9155E-01, 9.1752E-03, 5.0153E-01, Mn] - [ 4.9294E-01, 4.8632E-01, -1.1408E-02, Mn] - [ 4.9422E-01, 4.9364E-01, 5.0622E-01, Mn] - [ 6.4395E-03, 2.5559E-01, 2.4393E-01, Mn] - [ 4.6933E-03, 2.5531E-01, 7.5381E-01, Mn] - [ 6.2699E-03, 7.4993E-01, 2.5000E-01, Cd] - [ 8.4879E-03, 7.3995E-01, 7.5178E-01, Mn] - [ 4.9609E-01, 2.4758E-01, 2.4558E-01, Mn] - [ 4.9644E-01, 2.5937E-01, 7.5565E-01, Mn] - [ 4.9688E-01, 7.4916E-01, 2.4949E-01, Cd] - [ 4.9725E-01, 7.4661E-01, 7.4977E-01, Cd] - [ 2.5288E-01, 3.7348E-03, 2.4974E-01, Cd] - [ 2.5174E-01, 1.8639E-03, 7.5070E-01, Cd] - [ 2.5277E-01, 4.9646E-01, 2.5039E-01, Cd] - [ 2.5447E-01, 4.9586E-01, 7.5010E-01, Mn] - [ 7.4323E-01, 6.1244E-03, 2.4957E-01, Cd] - [ 7.4965E-01, 4.0612E-03, 7.4969E-01, Cd] - [ 7.4652E-01, 4.9296E-01, 2.4743E-01, Cd] - [ 7.4413E-01, 4.9320E-01, 7.5579E-01, Mn] - [ 2.5832E-01, 2.5493E-01, -4.4142E-03, Mn] - [ 2.5956E-01, 2.5335E-01, 5.0309E-01, Mn] - [ 2.5771E-01, 7.4998E-01, -8.9890E-03, Mn] - [ 2.5196E-01, 7.4166E-01, 5.0981E-01, Mn] - [ 7.4047E-01, 2.5357E-01, -3.4841E-03, Mn] - [ 7.4741E-01, 2.5156E-01, 5.0223E-01, Cd] - [ 7.4889E-01, 7.4454E-01, -5.3290E-03, Cd] - [ 7.4440E-01, 7.5100E-01, 5.0498E-01, Cd] - [ 1.2907E-01, 1.5392E-01, 1.2235E-01, Te] - [ 1.2503E-01, 1.5403E-01, 6.2435E-01, Te] - [ 1.3836E-01, 6.3696E-01, 1.1338E-01, Te] - [ 1.4175E-01, 6.3759E-01, 6.4200E-01, Te] - [ 6.1073E-01, 1.4071E-01, 1.1167E-01, Te] - [ 5.9542E-01, 1.2686E-01, 6.2878E-01, Te] - [ 6.1064E-01, 6.0971E-01, 1.1060E-01, Te] - [ 6.2509E-01, 5.9577E-01, 6.2493E-01, Te] - [ 8.7445E-01, 8.7575E-01, 1.2493E-01, Te] - [ 8.8756E-01, 8.6477E-01, 6.3821E-01, Te] - [ 8.7133E-01, 3.4577E-01, 1.2417E-01, Te] - [ 8.7459E-01, 3.7526E-01, 6.5322E-01, Te] - [ 3.7449E-01, 8.7712E-01, 9.6589E-02, Te] - [ 3.7468E-01, 8.7506E-01, 5.9654E-01, Te] - [ 3.8943E-01, 3.6076E-01, 1.1196E-01, Te] - [ 3.7427E-01, 3.7515E-01, 6.2548E-01, Te] - [ 8.7467E-01, 1.5329E-01, 8.7479E-01, Te] - [ 8.8614E-01, 1.3678E-01, 3.6300E-01, Te] - [ 8.7290E-01, 6.2405E-01, 8.4574E-01, Te] - [ 8.7484E-01, 6.2326E-01, 3.7452E-01, Te] - [ 3.8929E-01, 1.3913E-01, 8.8823E-01, Te] - [ 3.8905E-01, 1.4002E-01, 3.8870E-01, Te] - [ 3.6041E-01, 6.0927E-01, 8.8907E-01, Te] - [ 3.7521E-01, 6.2309E-01, 4.0326E-01, Te] - [ 1.2500E-01, 8.4757E-01, 8.7423E-01, Te] - [ 1.3903E-01, 8.6264E-01, 3.8774E-01, Te] - [ 1.4071E-01, 3.6095E-01, 8.6058E-01, Te] - [ 1.2742E-01, 3.4606E-01, 3.7694E-01, Te] - [ 6.1187E-01, 8.8887E-01, 8.8731E-01, Te] - [ 6.1274E-01, 8.8890E-01, 3.8719E-01, Te] - [ 6.2480E-01, 3.7494E-01, 8.7422E-01, Te] - [ 5.9601E-01, 3.7535E-01, 3.7376E-01, Te] cartesian_forces: # hartree/bohr - [ 6.02674958E-05, 1.68738236E-03, -1.78089773E-03, ] - [ 4.57568781E-03, 1.14844556E-03, 2.30965359E-03, ] - [ 3.28496915E-03, -3.86976373E-04, -8.51542626E-04, ] - [ 1.18882992E-05, -2.72557654E-03, 8.29695259E-03, ] - [ 9.01724217E-03, -3.34239541E-02, -9.99176542E-03, ] - [ 2.27603759E-02, -2.45278089E-02, -4.82290527E-03, ] - [ 9.09203732E-03, 1.70853170E-02, 1.53931263E-02, ] - [ 1.01588615E-02, 1.08452293E-02, -1.30404454E-02, ] - [ -2.08984463E-02, -1.92955168E-02, 2.33835388E-02, ] - [ -1.10433298E-02, -1.54639066E-03, 3.73818964E-03, ] - [ -1.40928980E-03, 6.93272257E-04, 9.09172620E-03, ] - [ -2.48429976E-02, 2.77256574E-02, -7.99158186E-03, ] - [ 5.24372219E-03, 8.85374154E-04, 6.24928115E-03, ] - [ 3.63313952E-03, -2.06412885E-02, -1.22679754E-02, ] - [ 3.20379028E-02, 5.75660325E-03, 3.05570303E-03, ] - [ 2.64211781E-02, 2.54324092E-02, 6.36200904E-03, ] - [ -2.73991727E-02, -3.81584331E-02, 2.67994675E-03, ] - [ -1.60713843E-02, -1.17052825E-02, -9.96899876E-03, ] - [ -2.47431168E-02, 3.87764292E-02, -9.08443042E-03, ] - [ -1.20091655E-01, 1.09185464E-01, -3.01679046E-03, ] - [ 6.95612905E-02, -5.97461916E-02, -7.15487328E-03, ] - [ 2.91129298E-03, 7.04679686E-03, 2.65766321E-04, ] - [ -2.78226504E-03, -5.23278576E-04, -5.93690906E-03, ] - [ 1.48619759E-02, 4.96964472E-03, -6.97915417E-03, ] - [ -1.06378006E-02, -6.30961498E-03, 3.07349457E-03, ] - [ -1.63152108E-02, -1.46293538E-02, -2.46872635E-03, ] - [ -2.81463127E-02, 2.83182168E-05, 2.21935947E-02, ] - [ -5.62006062E-03, 3.19745406E-02, -2.78528384E-02, ] - [ 2.02706810E-02, -8.95469738E-03, 3.10644516E-03, ] - [ -2.05151113E-03, -1.83063478E-03, 2.79992602E-03, ] - [ 4.85845929E-04, -4.35026978E-03, 9.66356028E-04, ] - [ 2.58601824E-03, -7.78309804E-03, 4.84261771E-03, ] - [ 1.03052200E-02, -1.13638976E-03, -6.97310601E-03, ] - [ 4.16320412E-03, 1.46983023E-03, -7.11033368E-04, ] - [ 1.02993856E-02, -2.01615074E-03, -8.03533757E-03, ] - [ 7.02295222E-03, -1.55642975E-02, 3.47346830E-03, ] - [ 6.77148079E-03, 2.54066523E-03, 2.91255192E-03, ] - [ -1.01415204E-03, 5.79441006E-03, 7.66687829E-03, ] - [ -8.48995586E-03, -1.01297656E-02, -8.25095202E-03, ] - [ 1.16769936E-03, -4.27204774E-03, 2.07346138E-03, ] - [ 1.21036695E-03, 1.82960053E-03, -3.49658027E-03, ] - [ 1.00382789E-02, -7.84937263E-03, 8.26542350E-03, ] - [ -1.31601738E-03, -4.30744635E-03, -4.48030850E-03, ] - [ 1.45510224E-03, -1.62848181E-03, 1.06897229E-03, ] - [ 2.55676699E-03, 2.39940088E-03, -2.26121914E-05, ] - [ 2.62403048E-03, 1.72666897E-03, 1.55781435E-03, ] - [ -2.25714579E-03, 4.26249461E-03, 4.78232928E-03, ] - [ 1.94516648E-03, -1.68906923E-03, 4.91644661E-03, ] - [ 9.83096544E-05, -2.87497994E-03, 5.59747396E-04, ] - [ 1.06246331E-02, 9.86282587E-03, -9.22758585E-03, ] - [ 2.33532019E-03, -4.06726529E-03, 3.61789465E-03, ] - [ 7.19922792E-04, -1.51453374E-03, 3.02087189E-03, ] - [ -4.75851087E-06, 6.79535113E-04, -7.49730052E-03, ] - [ -3.79270403E-03, 5.05199105E-03, -6.39986614E-03, ] - [ 4.86121816E-03, -7.97767556E-03, -5.50020706E-03, ] - [ 3.86009841E-03, -4.11050889E-03, -7.52729977E-04, ] - [ 3.09063098E-03, 2.17547458E-03, 4.03299337E-04, ] - [ 1.16707399E-02, -2.69467261E-03, 7.33218495E-03, ] - [ 6.78476160E-03, 3.86444541E-03, 2.51384431E-03, ] - [ 5.60398840E-03, -1.96717933E-03, 3.31413804E-03, ] - [ -6.48938423E-03, 7.35290008E-03, 5.45908858E-03, ] - [ -7.05238727E-03, 4.69363046E-03, 4.81613398E-03, ] - [ -1.04432817E-03, -3.74216850E-03, -6.25513359E-04, ] - [ -2.67026768E-03, -2.86438544E-03, -3.79909198E-04, ] force_length_stats: {min: 2.43145579E-03, max: 1.62334753E-01, mean: 1.78951495E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.50234 10.50381351 2 2.50234 10.54626247 3 2.50234 10.48227906 4 2.50234 10.49079815 5 2.11192 13.36786793 6 2.11192 13.35841878 7 2.11192 13.32834386 8 2.11192 13.34521931 9 2.11192 13.40492882 10 2.11192 13.38038233 11 2.50234 10.60493312 12 2.11192 13.36905344 13 2.11192 13.31098698 14 2.11192 13.25322310 15 2.50234 10.52016731 16 2.50234 10.47793655 17 2.50234 10.49067495 18 2.50234 10.47127799 19 2.50234 10.49413098 20 2.11192 13.27688244 21 2.50234 10.55932390 22 2.50234 10.53164640 23 2.50234 10.55041215 24 2.11192 13.35816430 25 2.11192 13.28754955 26 2.11192 13.30710587 27 2.11192 13.37085163 28 2.11192 13.36377251 29 2.11192 13.30098405 30 2.50234 10.49446026 31 2.50234 10.55863033 32 2.50234 10.55729342 33 2.31107 3.20745591 34 2.31107 3.19595316 35 2.31107 3.21680824 36 2.31107 3.23942432 37 2.31107 3.21878849 38 2.31107 3.21027145 39 2.31107 3.19134197 40 2.31107 3.22480023 41 2.31107 3.22978070 42 2.31107 3.21529633 43 2.31107 3.21638581 44 2.31107 3.21115047 45 2.31107 3.21551645 46 2.31107 3.21682184 47 2.31107 3.22332827 48 2.31107 3.21879829 49 2.31107 3.21152732 50 2.31107 3.20626069 51 2.31107 3.22395945 52 2.31107 3.22070386 53 2.31107 3.21904661 54 2.31107 3.21358793 55 2.31107 3.21146055 56 2.31107 3.21058493 57 2.31107 3.22105439 58 2.31107 3.22396912 59 2.31107 3.21378191 60 2.31107 3.21748985 61 2.31107 3.19217939 62 2.31107 3.20730421 63 2.31107 3.23129220 64 2.31107 3.20980587 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 165.993489332849975 Compensation charge over fft grid = 165.974534074335452 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.30801 -1.80934 -0.00000 0.00002 -0.00001 0.00004 -0.00012 0.00025 0.00000 0.00002 0.00002 0.00001 ... -1.80934 10.48566 0.00001 -0.00007 -0.00002 -0.00011 0.00046 -0.00061 -0.00002 -0.00005 -0.00009 -0.00002 ... -0.00000 0.00001 0.06801 -0.00000 0.00000 -0.32692 0.00002 -0.00001 0.00010 -0.00004 -0.00001 -0.00006 ... 0.00002 -0.00007 -0.00000 0.06800 -0.00000 0.00002 -0.32686 0.00002 -0.00006 0.00001 -0.00005 0.00011 ... -0.00001 -0.00002 0.00000 -0.00000 0.06800 -0.00001 0.00002 -0.32688 0.00001 -0.00006 -0.00006 -0.00005 ... 0.00004 -0.00011 -0.32692 0.00002 -0.00001 4.72600 -0.00025 0.00008 -0.00026 0.00024 -0.00002 0.00046 ... -0.00012 0.00046 0.00002 -0.32686 0.00002 -0.00025 4.72554 -0.00017 0.00046 -0.00008 0.00029 -0.00033 ... 0.00025 -0.00061 -0.00001 0.00002 -0.32688 0.00008 -0.00017 4.72575 -0.00004 0.00046 0.00011 0.00028 ... 0.00000 -0.00002 0.00010 -0.00006 0.00001 -0.00026 0.00046 -0.00004 -0.69430 -0.00008 -0.00004 -0.00011 ... 0.00002 -0.00005 -0.00004 0.00001 -0.00006 0.00024 -0.00008 0.00046 -0.00008 -0.69435 -0.00006 0.00005 ... 0.00002 -0.00009 -0.00001 -0.00005 -0.00006 -0.00002 0.00029 0.00011 -0.00004 -0.00006 -0.69450 -0.00004 ... 0.00001 -0.00002 -0.00006 0.00011 -0.00005 0.00046 -0.00033 0.00028 -0.00011 0.00005 -0.00004 -0.69452 ... ... only 12 components have been written... Atom # 64 -1.66867 4.62055 0.00001 -0.00001 0.00025 -0.00003 0.00006 -0.00161 4.62055 -15.29168 -0.00001 0.00003 -0.00080 0.00003 -0.00022 0.00502 0.00001 -0.00001 -0.45727 -0.00005 0.00000 2.49107 0.00031 -0.00000 -0.00001 0.00003 -0.00005 -0.45727 -0.00001 0.00031 2.49109 0.00002 0.00025 -0.00080 0.00000 -0.00001 -0.45724 -0.00000 0.00002 2.49087 -0.00003 0.00003 2.49107 0.00031 -0.00000 -15.80336 -0.00188 -0.00000 0.00006 -0.00022 0.00031 2.49109 0.00002 -0.00188 -15.80344 -0.00008 -0.00161 0.00502 -0.00000 0.00002 2.49087 -0.00000 -0.00008 -15.80208 Augmentation waves occupancies Rhoij: Atom # 1 1.19359 -0.00326 0.01947 -0.02475 -0.00799 -0.00002 -0.00002 -0.00059 0.00017 0.00533 0.00676 0.00613 ... -0.00326 0.00443 0.00594 -0.00926 0.00406 -0.00004 -0.00004 -0.00004 -0.00042 0.00106 -0.00084 0.00150 ... 0.01947 0.00594 0.94400 -0.03719 0.02113 0.00975 -0.00016 0.00023 0.00276 -0.00513 0.00073 -0.05834 ... -0.02475 -0.00926 -0.03719 0.83601 -0.03300 -0.00043 0.00838 -0.00038 -0.06960 0.00294 -0.00939 0.01125 ... -0.00799 0.00406 0.02113 -0.03300 0.84529 0.00014 -0.00018 0.00829 0.00302 -0.06690 0.00386 -0.00966 ... -0.00002 -0.00004 0.00975 -0.00043 0.00014 0.00019 -0.00002 0.00001 0.00020 -0.00005 -0.00042 0.00042 ... -0.00002 -0.00004 -0.00016 0.00838 -0.00018 -0.00002 0.00020 -0.00002 0.00027 -0.00012 -0.00008 -0.00004 ... -0.00059 -0.00004 0.00023 -0.00038 0.00829 0.00001 -0.00002 0.00020 0.00047 0.00053 0.00001 0.00016 ... 0.00017 -0.00042 0.00276 -0.06960 0.00302 0.00020 0.00027 0.00047 1.99308 -0.00070 0.00043 -0.00086 ... 0.00533 0.00106 -0.00513 0.00294 -0.06690 -0.00005 -0.00012 0.00053 -0.00070 1.99269 0.00047 0.00036 ... 0.00676 -0.00084 0.00073 -0.00939 0.00386 -0.00042 -0.00008 0.00001 0.00043 0.00047 1.99181 0.00034 ... 0.00613 0.00150 -0.05834 0.01125 -0.00966 0.00042 -0.00004 0.00016 -0.00086 0.00036 0.00034 1.99285 ... ... only 12 components have been written... Atom # 64 1.90956 0.01065 0.00262 0.00003 -0.02092 0.00012 -0.00118 -0.00147 0.01065 0.00093 0.00041 0.00194 0.00257 0.00000 0.00001 0.00003 0.00262 0.00041 1.52421 0.05086 0.00378 0.00986 0.00139 0.00002 0.00003 0.00194 0.05086 1.52506 -0.01339 0.00128 0.01047 -0.00034 -0.02092 0.00257 0.00378 -0.01339 1.48798 0.00007 -0.00017 0.01022 0.00012 0.00000 0.00986 0.00128 0.00007 0.00012 0.00000 0.00000 -0.00118 0.00001 0.00139 0.01047 -0.00017 0.00000 0.00013 0.00001 -0.00147 0.00003 0.00002 -0.00034 0.01022 0.00000 0.00001 0.00021 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.13126658048471E-01 1.25603022378166E-01 -1.18779496818616E-01 3.89815286176498E-02 4.52176862834218E-02 1.14626914820906E+01 -1.54465678618269E-02 1.13230096953846E+01 -8.08549541449724E-02 1.44292293063077E-01 1.13201240186409E+01 1.15676881074021E+01 1.12984039293113E+01 3.00735306648736E-01 1.01043062691668E-01 1.12166581153184E+01 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3.16022974548816E+00 2.02996614645812E+01 8.87649948877682E+00 3.18780060630373E+00 8.88434966242603E+00 8.22344398391587E+00 1.38954050176033E+01 2.03117475543318E+01 8.55633097499347E+00 1.42178724205139E+01 9.20981773101136E+00 2.85138849757246E+00 1.93391979582159E+01 1.99669903073257E+01 3.16682798829887E+00 1.96902342454953E+01 8.84941211748665E+00 3.21433220596524E+00 8.22801279809169E+00 1.96621182124567E+01 2.90678807376861E+00 7.89510071356075E+00 8.61007885346037E+00 1.39565193828658E+01 2.02774328941644E+01 2.02697551345508E+01 1.39717179885086E+01 2.02853179200667E+01 8.84101967311650E+00 1.42562523816389E+01 8.54277889632939E+00 1.99782438901948E+01 1.35947729333518E+01 8.55964717350971E+00 8.54130018804013E+00 Reduced coordinates (xred) 4.96396853134718E-03 5.49958178269918E-03 -5.19631114715585E-03 1.50329569274261E-03 2.29837624014908E-03 5.01604043589950E-01 -4.72278297951537E-04 4.95893485992595E-01 -3.22442615321617E-03 6.32091220036081E-03 4.96092470260721E-01 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8.45737865120228E-01 8.74841583153411E-01 6.23257468927842E-01 3.74524078398501E-01 3.89290245362779E-01 1.39125280540489E-01 8.88233703174685E-01 3.89050743966075E-01 1.40016539034505E-01 3.88704474361467E-01 3.60406751300615E-01 6.09265242817542E-01 8.89071740918017E-01 3.75206604958758E-01 6.23086460351989E-01 4.03257985472314E-01 1.24995157952863E-01 8.47572386863873E-01 8.74232771653310E-01 1.39030893148511E-01 8.62644044047805E-01 3.87735354248919E-01 1.40712770464447E-01 3.60951411037961E-01 8.60577517125602E-01 1.27422887546764E-01 3.46059880254117E-01 3.76940344518685E-01 6.11865232187406E-01 8.88870706361293E-01 8.87307573496473E-01 6.12737583511228E-01 8.88899899488979E-01 3.87189927966949E-01 6.24800188371496E-01 3.74943883011692E-01 8.74220863079636E-01 5.96006690090306E-01 3.75354115373672E-01 3.73756466823890E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20092E-01 1.72145E-02 (free atoms) 6.02674957774873E-05 1.68738235924651E-03 -1.78089772891018E-03 4.57568780978170E-03 1.14844556190229E-03 2.30965359028784E-03 3.28496914771752E-03 -3.86976372945991E-04 -8.51542625678094E-04 1.18882991614147E-05 -2.72557654020850E-03 8.29695258954720E-03 9.01724216908040E-03 -3.34239540685445E-02 -9.99176542423659E-03 2.27603759378753E-02 -2.45278088518949E-02 -4.82290526951856E-03 9.09203731945389E-03 1.70853169725499E-02 1.53931262600337E-02 1.01588615489590E-02 1.08452292970447E-02 -1.30404454427086E-02 -2.08984462966482E-02 -1.92955167573528E-02 2.33835388263687E-02 -1.10433297998011E-02 -1.54639066265714E-03 3.73818963565865E-03 -1.40928980222516E-03 6.93272257085040E-04 9.09172620167716E-03 -2.48429976248594E-02 2.77256574125896E-02 -7.99158185584777E-03 5.24372219263052E-03 8.85374154212543E-04 6.24928115120135E-03 3.63313951505861E-03 -2.06412885338223E-02 -1.22679754161359E-02 3.20379027751872E-02 5.75660324736332E-03 3.05570303212858E-03 2.64211780602696E-02 2.54324091904657E-02 6.36200904132216E-03 -2.73991727352137E-02 -3.81584330849926E-02 2.67994675182260E-03 -1.60713842644610E-02 -1.17052824625115E-02 -9.96899875574276E-03 -2.47431167750679E-02 3.87764291563127E-02 -9.08443042404530E-03 -1.20091655126551E-01 1.09185463770412E-01 -3.01679046474718E-03 6.95612905466291E-02 -5.97461915917626E-02 -7.15487328393204E-03 2.91129298277508E-03 7.04679686298011E-03 2.65766321339322E-04 -2.78226503760606E-03 -5.23278576268515E-04 -5.93690905791235E-03 1.48619758984675E-02 4.96964471876497E-03 -6.97915416727119E-03 -1.06378005954331E-02 -6.30961497808302E-03 3.07349456729274E-03 -1.63152107619533E-02 -1.46293537881443E-02 -2.46872634898709E-03 -2.81463127444584E-02 2.83182168000630E-05 2.21935947235070E-02 -5.62006062405043E-03 3.19745406483861E-02 -2.78528383614145E-02 2.02706810477187E-02 -8.95469737624700E-03 3.10644515535306E-03 -2.05151112707539E-03 -1.83063478479417E-03 2.79992602452143E-03 4.85845928938534E-04 -4.35026977510244E-03 9.66356027752884E-04 2.58601823939128E-03 -7.78309804052540E-03 4.84261770616303E-03 1.03052200194280E-02 -1.13638975934268E-03 -6.97310601304507E-03 4.16320412484769E-03 1.46983022750392E-03 -7.11033367679667E-04 1.02993856231941E-02 -2.01615073561055E-03 -8.03533757433942E-03 7.02295222050609E-03 -1.55642974913563E-02 3.47346829785802E-03 6.77148079381822E-03 2.54066522907271E-03 2.91255191883487E-03 -1.01415203671068E-03 5.79441006067498E-03 7.66687828591973E-03 -8.48995585536071E-03 -1.01297656175778E-02 -8.25095201618235E-03 1.16769936465786E-03 -4.27204774246393E-03 2.07346138146628E-03 1.21036694602943E-03 1.82960053228881E-03 -3.49658026892990E-03 1.00382789127386E-02 -7.84937262576028E-03 8.26542349534808E-03 -1.31601737858334E-03 -4.30744635076839E-03 -4.48030850316427E-03 1.45510223551644E-03 -1.62848180766961E-03 1.06897228986700E-03 2.55676698630344E-03 2.39940088141056E-03 -2.26121913585976E-05 2.62403047720930E-03 1.72666896633246E-03 1.55781435083681E-03 -2.25714579453216E-03 4.26249461292087E-03 4.78232928265636E-03 1.94516648377098E-03 -1.68906923494641E-03 4.91644660792597E-03 9.83096544275939E-05 -2.87497993807959E-03 5.59747395583118E-04 1.06246330741210E-02 9.86282587477766E-03 -9.22758584547960E-03 2.33532018669073E-03 -4.06726528693693E-03 3.61789465015849E-03 7.19922792290371E-04 -1.51453374106146E-03 3.02087189232865E-03 -4.75851086797195E-06 6.79535113384104E-04 -7.49730052189859E-03 -3.79270403334176E-03 5.05199105472926E-03 -6.39986613587967E-03 4.86121815691991E-03 -7.97767555536964E-03 -5.50020705691120E-03 3.86009841389752E-03 -4.11050888895143E-03 -7.52729977487023E-04 3.09063097740108E-03 2.17547458053930E-03 4.03299336835653E-04 1.16707399209086E-02 -2.69467261001249E-03 7.33218495453257E-03 6.78476160391955E-03 3.86444540966216E-03 2.51384430932026E-03 5.60398839929172E-03 -1.96717932919631E-03 3.31413803571637E-03 -6.48938423307281E-03 7.35290007610872E-03 5.45908858124489E-03 -7.05238727450090E-03 4.69363045857148E-03 4.81613398434507E-03 -1.04432817215597E-03 -3.74216850115789E-03 -6.25513359006830E-04 -2.67026767823021E-03 -2.86438544197328E-03 -3.79909198305218E-04 Reduced forces (fred) -1.34215270759904E-03 -3.85539285477782E-02 4.07210861418054E-02 -1.04381337578785E-01 -2.61467509472646E-02 -5.28068566124655E-02 -7.49250154938509E-02 8.85446221197372E-03 1.94230870970733E-02 -3.74653220477464E-04 6.23543141309474E-02 -1.89642365546617E-01 -2.05900333708211E-01 7.63124215670963E-01 2.27765219169192E-01 -5.19343325599395E-01 5.60197920918248E-01 1.09645273732927E-01 -2.07371932449663E-01 -3.89809146854894E-01 -3.51603959575564E-01 -2.31497212436089E-01 -2.47727292614214E-01 2.98062944202506E-01 4.76288360036466E-01 4.40725388295123E-01 -5.34445640435362E-01 2.51846214613453E-01 3.52600353280366E-02 -8.53440978292932E-02 3.20666407184781E-02 -1.57116199621541E-02 -2.07741863620583E-01 5.66997803223724E-01 -6.33420502837989E-01 1.83258567518535E-01 -1.19658530085825E-01 -2.00767407010216E-02 -1.42845735710252E-01 -8.29490976064139E-02 4.71168563225528E-01 2.80016717304644E-01 -7.30752022078842E-01 -1.31098939441069E-01 -7.00471162782435E-02 -6.02482635446046E-01 -5.80370274606267E-01 -1.45266095013631E-01 6.24586338133636E-01 8.71070790138681E-01 -6.15363689070044E-02 3.66568649711567E-01 2.66977423426621E-01 2.27794524106438E-01 5.64833295751410E-01 -8.85762593322945E-01 2.08391206014601E-01 2.74031391374886E+00 -2.49424890149708E+00 7.16461547215555E-02 -1.58716934182258E+00 1.36475963392102E+00 1.61987007310862E-01 -6.63424341083764E-02 -1.60871575028430E-01 -5.99885145598306E-03 6.35137123942416E-02 1.18364133682184E-02 1.35689478039530E-01 -3.38886147016307E-01 -1.13435804959689E-01 1.59420558738865E-01 2.42557827709725E-01 1.44015068150942E-01 -7.02270515487822E-02 3.72032419445393E-01 3.33850151649469E-01 5.63575159504969E-02 6.41802667737012E-01 -5.89480260788362E-04 -5.06905578155705E-01 1.28753427992191E-01 -7.30544143861238E-01 6.37010948686645E-01 -4.62482630782921E-01 2.04701335870674E-01 -7.13086883079312E-02 4.67510468197022E-02 4.18209536399843E-02 -6.39913920678024E-02 -1.11318517759266E-02 9.93501768622014E-02 -2.21506996487539E-02 -5.91048692910985E-02 1.77809164422855E-01 -1.10800793900198E-01 -2.35004825962846E-01 2.59434390361760E-02 1.59236931132182E-01 -9.49412864729944E-02 -3.35325824040106E-02 1.62307325191238E-02 -2.34870002050254E-01 4.60160128228867E-02 1.83498505590782E-01 -1.60370316868344E-01 3.55502551100798E-01 -7.96669693631595E-02 -1.54459499891513E-01 -5.79066539690505E-02 -6.65848702678853E-02 2.31147959225984E-02 -1.32205079054697E-01 -1.75111085177662E-01 1.93636616382391E-01 2.31098760198285E-01 1.88485060344422E-01 -2.66944425018180E-02 9.75864806454203E-02 -4.74556691071499E-02 -2.75582046250064E-02 -4.18152813757349E-02 7.99192998945276E-02 -2.29122008886288E-01 1.79441686187337E-01 -1.89090108173617E-01 3.00198166280795E-02 9.82767937600522E-02 1.02334624671462E-01 -3.32158423847137E-02 3.72129290215707E-02 -2.44654757622352E-02 -5.82965874774847E-02 -5.47629822708154E-02 5.27383064464005E-04 -5.98520021260750E-02 -3.93787255449158E-02 -3.55990503442412E-02 5.14799572604492E-02 -9.72794866730617E-02 -1.09203511655966E-01 -4.44308149011106E-02 3.86565334339470E-02 -1.12393860736886E-01 -2.27460249258530E-03 6.56547169906250E-02 -1.28338755376680E-02 -2.42166380448083E-01 -2.25236177245917E-01 2.10912486798208E-01 -5.33402000407116E-02 9.29438416527519E-02 -8.27572396379481E-02 -1.64638414336442E-02 3.46324217952368E-02 -6.90619448631129E-02 1.85350806599550E-04 -1.56245097157028E-02 1.71338996929170E-01 8.66181529596501E-02 -1.15482373806715E-01 1.46359080000426E-01 -1.10906295562248E-01 1.82123893869245E-01 1.25530380840155E-01 -8.80793790496352E-02 9.38823659822655E-02 1.71058011340289E-02 -7.04800016195632E-02 -4.96388188455165E-02 -9.21384588990021E-03 -2.66301030882607E-01 6.17439074246551E-02 -1.67704493329006E-01 -1.54746289434012E-01 -8.81387582574646E-02 -5.74545566780516E-02 -1.27875252429290E-01 4.50178554510181E-02 -7.58161276967731E-02 1.48038926203899E-01 -1.67873955593568E-01 -1.24584466093871E-01 1.60862035604836E-01 -1.07168220821606E-01 -1.09924733043204E-01 2.37917207664511E-02 8.54277960664710E-02 1.42500389407153E-02 6.08849401784240E-02 6.53733043513685E-02 8.66542737716780E-03 Scale of Primitive Cell (acell) [bohr] 2.28097745733645E+01 2.28334556104998E+01 2.28521160761112E+01 Real space primitive translations (rprimd) [bohr] 2.28097707157831E+01 -9.36433051084617E-03 9.39629846120315E-03 -9.36433051084617E-03 2.28334491180895E+01 -1.44498302698112E-02 9.39629846120315E-03 -1.44498302698112E-02 2.28521095758803E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 1.19019580783721E+04 Angles (23,13,12)= [degrees] 9.00724977040606E+01 8.99528238163172E+01 9.00470349828373E+01 Lengths [Bohr] 2.28097745733645E+01 2.28334556104998E+01 2.28521160761112E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.12246759485296E-06 -3.94757251456396E-06 8.33662383140393E-07 -3.94757251456396E-06 -1.23342327633391E-06 -5.17839608292981E-06 8.33662383140393E-07 -5.17839608292981E-06 -3.99117932362719E-06 Total energy (etotal) [Ha]= -2.71098204292934E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.84919E-01 Relative =-6.82135E-05 --- Iteration: ( 7/15) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 7, icycle: 1, } solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 114, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2717.9124119720 -2.718E+03 4.831E+01 2.449E+01 ETOT 2 -2711.8510923288 6.061E+00 5.265E-01 4.172E+01 ETOT 3 -2712.8452629024 -9.942E-01 4.448E+00 4.862E+00 ETOT 4 -2712.2199739923 6.253E-01 7.691E-01 1.593E+00 ETOT 5 -2712.7273950379 -5.074E-01 5.878E-01 1.859E+00 ETOT 6 -2712.6722668029 5.513E-02 1.194E+00 2.211E+00 ETOT 7 -2712.2847855979 3.875E-01 2.834E-01 2.383E+00 ETOT 8 -2712.1934704425 9.132E-02 2.816E-01 2.296E+00 ETOT 9 -2713.7945512177 -1.601E+00 1.665E+00 2.974E+00 ETOT 10 -2713.5137037682 2.808E-01 9.352E+00 3.434E+00 ETOT 11 -2711.6997713281 1.814E+00 4.515E-01 3.728E+00 ETOT 12 -2711.9523823942 -2.526E-01 9.196E-02 3.627E+00 ETOT 13 -2712.1426784417 -1.903E-01 6.411E-01 2.982E+00 ETOT 14 -2713.5650305646 -1.422E+00 1.866E+00 2.158E+00 ETOT 15 -2712.4851630546 1.080E+00 1.015E+00 2.040E+00 ETOT 16 -2712.4064551618 7.871E-02 1.325E+00 1.656E+00 ETOT 17 -2712.4862510951 -7.980E-02 4.661E-01 1.517E+00 ETOT 18 -2712.3686042292 1.176E-01 7.396E-01 1.467E+00 ETOT 19 -2713.9892042851 -1.621E+00 1.074E+00 1.903E+00 ETOT 20 -2712.7407893802 1.248E+00 2.397E+00 1.367E+00 ETOT 21 -2713.0181926689 -2.774E-01 3.700E+00 1.661E+00 ETOT 22 -2712.1404003671 8.778E-01 2.691E-01 1.345E+00 ETOT 23 -2714.3451436249 -2.205E+00 1.482E+00 2.029E+00 ETOT 24 -2712.6514958367 1.694E+00 8.255E-01 1.545E+00 ETOT 25 -2712.4158395730 2.357E-01 4.165E-01 1.164E+00 ETOT 26 -2712.1162633513 2.996E-01 1.612E+00 9.467E-01 ETOT 27 -2712.2278392334 -1.116E-01 3.551E-01 7.131E-01 ETOT 28 -2712.5915989522 -3.638E-01 6.465E-01 8.986E-01 ETOT 29 -2712.2935329986 2.981E-01 4.678E-01 7.595E-01 ETOT 30 -2712.5417710372 -2.482E-01 7.804E-01 7.964E-01 ETOT 31 -2712.4414091972 1.004E-01 3.965E-01 7.893E-01 ETOT 32 -2716.2262070300 -3.785E+00 1.023E+01 1.111E+00 ETOT 33 -2713.7541857904 2.472E+00 1.880E+00 8.768E-01 ETOT 34 -2712.1885641744 1.566E+00 1.197E+00 6.081E-01 ETOT 35 -2712.5626916895 -3.741E-01 5.914E-01 7.586E-01 ETOT 36 -2713.0379426100 -4.753E-01 7.055E-01 9.093E-01 ETOT 37 -2712.5941794455 4.438E-01 7.919E-01 8.755E-01 ETOT 38 -2714.0309052340 -1.437E+00 1.334E+00 1.173E+00 ETOT 39 -2712.5593974252 1.472E+00 1.093E+00 5.820E-01 ETOT 40 -2712.8637691991 -3.044E-01 4.195E-01 8.413E-01 ETOT 41 -2714.0753473368 -1.212E+00 2.799E+00 1.611E+00 ETOT 42 -2712.8431741573 1.232E+00 1.400E+00 1.016E+00 ETOT 43 -2712.6693236525 1.739E-01 1.182E+00 1.113E+00 ETOT 44 -2713.2970388212 -6.277E-01 2.062E+00 1.225E+00 ETOT 45 -2712.6832693597 6.138E-01 4.058E-01 1.438E+00 ETOT 46 -2712.6221098643 6.116E-02 5.365E-01 9.407E-01 ETOT 47 -2714.4509976355 -1.829E+00 4.414E+00 1.002E+00 ETOT 48 -2714.6434880436 -1.925E-01 6.082E+00 1.559E+00 ETOT 49 -2713.5465944986 1.097E+00 3.651E+00 1.129E+00 ETOT 50 -2712.9994702774 5.471E-01 5.970E-01 9.665E-01 ETOT 51 -2712.2182527066 7.812E-01 3.467E-01 7.820E-01 ETOT 52 -2712.8395826410 -6.213E-01 5.315E-01 1.055E+00 ETOT 53 -2713.0219293346 -1.823E-01 1.018E+00 7.759E-01 ETOT 54 -2713.4762434575 -4.543E-01 1.972E+00 8.584E-01 ETOT 55 -2712.1235074818 1.353E+00 2.250E-01 6.511E-01 ETOT 56 -2713.0804548985 -9.569E-01 2.401E+00 7.959E-01 ETOT 57 -2713.7200221658 -6.396E-01 1.320E+00 9.672E-01 ETOT 58 -2713.0625395506 6.575E-01 2.003E+00 1.007E+00 ETOT 59 -2713.2096369250 -1.471E-01 1.157E+00 1.241E+00 ETOT 60 -2712.5853278948 6.243E-01 4.976E-01 1.284E+00 ETOT 61 -2712.2404016215 3.449E-01 2.821E-01 1.009E+00 ETOT 62 -2712.9145177544 -6.741E-01 4.841E-01 1.037E+00 ETOT 63 -2712.4580771232 4.564E-01 3.982E-01 9.687E-01 ETOT 64 -2712.6581090216 -2.000E-01 4.668E-01 1.127E+00 ETOT 65 -2713.0375356793 -3.794E-01 1.877E+00 1.619E+00 ETOT 66 -2713.2954784848 -2.579E-01 2.545E+00 1.773E+00 ETOT 67 -2712.8820065766 4.135E-01 1.049E+00 1.582E+00 ETOT 68 -2712.2815976054 6.004E-01 3.219E-01 1.469E+00 ETOT 69 -2712.3882194239 -1.066E-01 2.671E-01 1.728E+00 ETOT 70 -2713.2937010480 -9.055E-01 6.724E-01 1.827E+00 ETOT 71 -2712.5270235000 7.667E-01 4.006E-01 1.303E+00 ETOT 72 -2713.0319700585 -5.049E-01 1.787E+00 9.625E-01 ETOT 73 -2712.2978310734 7.341E-01 5.067E-01 9.709E-01 ETOT 74 -2714.2327823084 -1.935E+00 2.422E+00 1.110E+00 ETOT 75 -2713.7385528545 4.942E-01 1.537E+00 1.171E+00 ETOT 76 -2712.7269548153 1.012E+00 1.300E+00 8.187E-01 ETOT 77 -2714.0876055125 -1.361E+00 1.007E+00 8.488E-01 ETOT 78 -2712.5864327124 1.501E+00 8.622E-01 6.308E-01 ETOT 79 -2712.6401302711 -5.370E-02 1.152E+00 6.765E-01 ETOT 80 -2712.4465654620 1.936E-01 5.374E-01 6.827E-01 ETOT 81 -2712.6238030648 -1.772E-01 4.768E-01 6.870E-01 ETOT 82 -2712.7925198526 -1.687E-01 5.347E-01 6.164E-01 ETOT 83 -2713.4037594881 -6.112E-01 1.200E+00 7.217E-01 ETOT 84 -2712.0801261574 1.324E+00 2.363E-01 5.436E-01 ETOT 85 -2712.3976010060 -3.175E-01 2.905E-01 4.817E-01 ETOT 86 -2712.6284372037 -2.308E-01 2.884E-01 4.627E-01 ETOT 87 -2712.9573684285 -3.289E-01 6.273E-01 6.366E-01 ETOT 88 -2713.1826130045 -2.252E-01 1.311E+00 4.921E-01 ETOT 89 -2712.3284767706 8.541E-01 7.470E-01 5.190E-01 ETOT 90 -2712.7544524827 -4.260E-01 6.095E-01 5.067E-01 ETOT 91 -2712.9330364889 -1.786E-01 8.328E-01 6.513E-01 ETOT 92 -2712.4676782720 4.654E-01 3.280E-01 5.079E-01 ETOT 93 -2712.8341394406 -3.665E-01 3.951E-01 7.016E-01 ETOT 94 -2712.8092145263 2.492E-02 1.102E+00 1.056E+00 ETOT 95 -2712.7363330632 7.288E-02 4.642E-01 8.868E-01 ETOT 96 -2713.7473648358 -1.011E+00 3.445E+00 7.343E-01 ETOT 97 -2712.5632006992 1.184E+00 3.718E-01 8.456E-01 ETOT 98 -2712.2769927917 2.862E-01 4.551E-01 8.673E-01 ETOT 99 -2713.5739523228 -1.297E+00 7.777E-01 8.151E-01 ETOT 100 -2712.8097851423 7.642E-01 4.393E-01 7.648E-01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.17065664E-05 sigma(3 2)= 9.98463148E-06 sigma(2 2)= 3.32842932E-05 sigma(3 1)= 5.60168568E-06 sigma(3 3)= 4.73479377E-05 sigma(2 1)= 2.37257441E-07 scprqt: WARNING - nstep= 100 was not enough SCF cycles to converge; density residual= 7.648E-01 exceeds tolvrs= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 1, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 22.7749134, -0.0082080, 0.0032499, ] - [ -0.0082080, 22.7976808, -0.0073910, ] - [ 0.0032499, -0.0073910, 22.8134460, ] lattice_lengths: [ 22.77492, 22.79768, 22.81345, ] lattice_angles: [ 90.037, 89.984, 90.041, ] # degrees, (23, 13, 12) lattice_volume: 1.1845085E+04 convergence: {deltae: 7.642E-01, res2: 7.648E-01, residm: 4.393E-01, diffor: null, } etotal : -2.71280979E+03 entropy : 0.00000000E+00 fermie : -8.15249763E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.17065664E-05, 2.37257441E-07, 5.60168568E-06, ] - [ 2.37257441E-07, 3.32842932E-05, 9.98463148E-06, ] - [ 5.60168568E-06, 9.98463148E-06, 4.73479377E-05, ] pressure_GPa: -1.2978E+00 xred : - [ 3.8766E-03, 4.4250E-03, -4.1232E-03, Cd] - [ 1.3419E-03, 1.8478E-03, 5.0130E-01, Cd] - [ -2.0737E-04, 4.9668E-01, -2.6495E-03, Cd] - [ 5.0023E-03, 4.9690E-01, 5.0530E-01, Cd] - [ 4.9620E-01, 1.0731E-02, 3.2821E-03, Mn] - [ 4.9317E-01, 7.2153E-03, 5.0134E-01, Mn] - [ 4.9407E-01, 4.8864E-01, -9.3837E-03, Mn] - [ 4.9518E-01, 4.9488E-01, 5.0502E-01, Mn] - [ 4.8861E-03, 2.5430E-01, 2.4530E-01, Mn] - [ 3.7465E-03, 2.5458E-01, 7.5317E-01, Mn] - [ 4.9604E-03, 7.4994E-01, 2.5015E-01, Cd] - [ 6.6674E-03, 7.4221E-01, 7.5150E-01, Mn] - [ 4.9672E-01, 2.4812E-01, 2.4629E-01, Mn] - [ 4.9697E-01, 2.5744E-01, 7.5461E-01, Mn] - [ 4.9800E-01, 7.4937E-01, 2.4960E-01, Cd] - [ 4.9819E-01, 7.4764E-01, 7.4999E-01, Cd] - [ 2.5194E-01, 2.4515E-03, 2.4991E-01, Cd] - [ 2.5124E-01, 1.4536E-03, 7.5038E-01, Cd] - [ 2.5187E-01, 4.9772E-01, 2.5007E-01, Cd] - [ 2.5206E-01, 4.9801E-01, 7.5006E-01, Mn] - [ 7.4561E-01, 4.0576E-03, 2.4947E-01, Cd] - [ 7.4968E-01, 3.3631E-03, 7.4980E-01, Cd] - [ 7.4709E-01, 4.9437E-01, 2.4791E-01, Cd] - [ 7.4529E-01, 4.9431E-01, 7.5462E-01, Mn] - [ 2.5706E-01, 2.5404E-01, -3.7099E-03, Mn] - [ 2.5796E-01, 2.5247E-01, 5.0266E-01, Mn] - [ 2.5588E-01, 7.5020E-01, -7.3995E-03, Mn] - [ 2.5170E-01, 7.4334E-01, 5.0782E-01, Mn] - [ 7.4233E-01, 2.5286E-01, -2.9383E-03, Mn] - [ 7.4777E-01, 2.5124E-01, 5.0182E-01, Cd] - [ 7.4906E-01, 7.4564E-01, -4.2441E-03, Cd] - [ 7.4562E-01, 7.5059E-01, 5.0406E-01, Cd] - [ 1.2847E-01, 1.5345E-01, 1.2281E-01, Te] - [ 1.2490E-01, 1.5343E-01, 6.2453E-01, Te] - [ 1.3837E-01, 6.3711E-01, 1.1309E-01, Te] - [ 1.4127E-01, 6.3762E-01, 6.4123E-01, Te] - [ 6.1099E-01, 1.4013E-01, 1.1183E-01, Te] - [ 5.9615E-01, 1.2645E-01, 6.2806E-01, Te] - [ 6.1097E-01, 6.1013E-01, 1.1091E-01, Te] - [ 6.2514E-01, 5.9640E-01, 6.2493E-01, Te] - [ 8.7460E-01, 8.7565E-01, 1.2494E-01, Te] - [ 8.8778E-01, 8.6411E-01, 6.3826E-01, Te] - [ 8.7206E-01, 3.4606E-01, 1.2454E-01, Te] - [ 8.7476E-01, 3.7508E-01, 6.5297E-01, Te] - [ 3.7458E-01, 8.7676E-01, 9.7028E-02, Te] - [ 3.7487E-01, 8.7507E-01, 5.9676E-01, Te] - [ 3.8912E-01, 3.6110E-01, 1.1218E-01, Te] - [ 3.7442E-01, 3.7522E-01, 6.2527E-01, Te] - [ 8.7484E-01, 1.5275E-01, 8.7472E-01, Te] - [ 8.8669E-01, 1.3720E-01, 3.6255E-01, Te] - [ 8.7341E-01, 6.2421E-01, 8.4625E-01, Te] - [ 8.7488E-01, 6.2366E-01, 3.7467E-01, Te] - [ 3.8899E-01, 1.3874E-01, 8.8815E-01, Te] - [ 3.8884E-01, 1.3965E-01, 3.8848E-01, Te] - [ 3.6082E-01, 6.0994E-01, 8.8889E-01, Te] - [ 3.7520E-01, 6.2343E-01, 4.0302E-01, Te] - [ 1.2507E-01, 8.4744E-01, 8.7438E-01, Te] - [ 1.3883E-01, 8.6256E-01, 3.8787E-01, Te] - [ 1.4008E-01, 3.6114E-01, 8.6093E-01, Te] - [ 1.2696E-01, 3.4649E-01, 3.7648E-01, Te] - [ 6.1195E-01, 8.8878E-01, 8.8753E-01, Te] - [ 6.1244E-01, 8.8884E-01, 3.8741E-01, Te] - [ 6.2490E-01, 3.7505E-01, 8.7432E-01, Te] - [ 5.9675E-01, 3.7530E-01, 3.7406E-01, Te] cartesian_forces: # hartree/bohr - [ -1.75161131E-02, 6.36701506E-02, 8.59223605E-03, ] - [ -2.20678640E-02, 2.28365424E-02, 3.85830781E-03, ] - [ -1.90485044E-02, -7.28459267E-03, -4.61428331E-03, ] - [ -1.45314236E-02, 1.26057546E-02, 6.38072217E-03, ] - [ 5.52910316E-02, -2.36490842E-01, -7.72582973E-02, ] - [ 1.78234452E-01, -1.83121181E-01, -2.17766829E-02, ] - [ 6.88861565E-02, 2.23256163E-01, 1.85732506E-01, ] - [ 1.38773818E-01, 1.90015993E-01, -1.65674524E-01, ] - [ -1.69094916E-01, -1.20838721E-01, 1.30445014E-01, ] - [ -1.21770001E-01, -8.40017718E-02, -1.23182028E-01, ] - [ -7.12883534E-02, 2.04481612E-02, -8.02910282E-03, ] - [ -2.28864561E-01, 3.28115062E-01, -2.56030007E-02, ] - [ 8.52368140E-02, 9.18870467E-02, 1.16379776E-01, ] - [ 4.05275950E-02, -1.63591969E-01, -1.25721210E-01, ] - [ 8.29311824E-02, 3.65120021E-02, 1.93543134E-03, ] - [ 8.19387568E-02, 1.60224025E-01, 1.97770164E-02, ] - [ -1.00643554E-01, -9.32585389E-02, 3.83047692E-02, ] - [ -4.68021316E-02, -2.49955861E-02, -1.33343269E-02, ] - [ -9.92620065E-02, 1.15039655E-01, -1.99690283E-02, ] - [ 9.46621755E-01, -9.38372177E-01, 2.56631332E-02, ] - [ 1.49418004E-01, -1.59637259E-01, 4.72761176E-02, ] - [ -1.60432489E-02, 5.62765526E-03, -8.24703596E-03, ] - [ -1.77622403E-02, 3.20335145E-02, 1.76854876E-02, ] - [ 1.22951891E-01, 1.69440833E-01, -1.66583779E-01, ] - [ -1.94494381E-01, -1.13329224E-01, 1.07736433E-01, ] - [ -1.75418342E-01, -4.58351062E-02, -3.05034376E-02, ] - [ -2.15502617E-01, 3.15137401E-02, 1.64924619E-01, ] - [ -4.36530310E-02, 1.70056343E-01, -1.86388656E-01, ] - [ 1.83082446E-01, -6.00880649E-02, 8.04020954E-02, ] - [ -1.83689006E-02, 1.62551435E-02, -1.20960654E-02, ] - [ -1.47921501E-02, 1.78949006E-03, 2.02342077E-02, ] - [ -2.76499664E-02, 3.91950032E-02, -2.08591659E-02, ] - [ -8.18052353E-04, 1.15900073E-02, -1.25877650E-02, ] - [ -1.98841788E-02, 1.70035898E-02, -5.04440906E-03, ] - [ -9.55543252E-03, 2.32982066E-02, -1.27019619E-02, ] - [ -1.65782241E-02, 9.55419130E-03, -8.72116434E-03, ] - [ 9.41221835E-04, 1.67931375E-02, 1.09513685E-02, ] - [ -2.40881652E-02, 1.99430261E-02, 1.25551375E-02, ] - [ -3.79544618E-02, 2.41121584E-04, -1.76053391E-02, ] - [ -5.94182276E-03, 1.14015486E-02, -7.46353360E-03, ] - [ -1.51514839E-02, 1.69477679E-02, -1.17109592E-02, ] - [ 3.64181416E-05, 1.68782804E-03, 1.76277148E-02, ] - [ -2.71042333E-02, 7.79652592E-03, -7.20344875E-03, ] - [ -2.23329146E-02, 1.69947203E-02, -5.00796736E-03, ] - [ -1.50582991E-02, 1.36291191E-02, 1.80871375E-03, ] - [ -9.68485882E-03, 1.83469541E-02, -6.17975993E-03, ] - [ -5.06324476E-02, 4.96138237E-02, 2.52433251E-02, ] - [ -9.50550912E-03, 1.82074381E-02, -1.97473343E-02, ] - [ -1.31728457E-02, -3.78622164E-02, -4.79067116E-04, ] - [ -1.13149657E-02, 1.65407525E-02, -1.10600059E-03, ] - [ 1.29734200E-03, 2.78358927E-02, 4.89263743E-02, ] - [ -1.77220745E-02, 2.86464554E-02, 5.16331697E-03, ] - [ -1.84822700E-02, 1.12599286E-02, -1.39881627E-02, ] - [ -2.20031082E-02, 1.67401990E-02, -9.84099057E-03, ] - [ -9.68690098E-03, 1.54205564E-02, -8.84641823E-04, ] - [ -4.75017453E-03, 1.85562342E-02, -8.20606071E-03, ] - [ -2.50390445E-02, 2.36461214E-02, 5.65500490E-03, ] - [ -1.95840548E-03, 9.02865451E-03, 1.11446728E-02, ] - [ -1.19016186E-02, 1.47444362E-02, 7.76186736E-03, ] - [ -1.07912575E-02, 1.13943133E-02, 9.42714611E-03, ] - [ -3.10386640E-02, 3.29820630E-02, 1.74053072E-02, ] - [ -2.49845897E-02, 2.54661272E-02, 1.30860327E-02, ] - [ -1.28248543E-02, 1.57788089E-02, 3.97139430E-04, ] - [ -2.16337198E-02, 1.70954224E-02, -4.16180564E-03, ] force_length_stats: {min: 1.44760384E-02, max: 1.33315179E+00, mean: 1.13001057E-01, } ...