Program PWSCF v.6.5 starts on 8Jul2020 at 10:45: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Fft bands division: nmany = 1 Reading input from lda+U_force_stress_ortho.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Message from routine volume: axis vectors are left-handed file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 265 134 40 4313 1527 268 Max 266 135 41 4315 1528 271 Sum 1061 539 163 17255 6111 1081 bravais-lattice index = 0 lattice parameter (alat) = 8.1900 a.u. unit-cell volume = 274.6766 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 0 0 0) celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.500000 1.000000 ) a(2) = ( 0.500000 1.000000 0.500000 ) a(3) = ( 1.000000 0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.500000 -0.500000 1.500000 ) b(2) = ( -0.500000 1.500000 -0.500000 ) b(3) = ( 1.500000 -0.500000 -0.500000 ) PseudoPot. # 1 for O read from file: /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF MD5 check sum: b574877712b4ae31214c077877edcb7d Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /scratch/timrov/QE_GitLab_Timrov/tmp2/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O1 6.00 1.00000 O ( 1.00) Fe1 8.00 1.00000 Fe( 1.00) Fe2 8.00 1.00000 Fe( 1.00) Starting magnetic structure atomic species magnetization O1 0.000 Fe1 0.500 Fe2 -0.500 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 4.3000 0.0000 0.0000 0.0000 Fe2 2 4.3000 0.0000 0.0000 0.0000 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 ) 3 Fe1 tau( 3) = ( 0.0500000 0.0500000 0.0500000 ) 4 Fe2 tau( 4) = ( 0.9500000 0.9500000 0.9500000 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 24.82 MB Estimated total dynamical RAM > 99.29 MB Check: negative core charge= -0.000004 Generating pointlists ... new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 1 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 2 new r_m : 0.1879 (alat units) 1.5389 (a.u.) for type 3 Initial potential from superposition of free atoms starting charge 27.99905, renormalised to 28.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 U( 3) = 4.30000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are orthogonalized Starting wfcs are 20 randomized atomic wfcs total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 U( 3) = 4.30000000 atom 3 Tr[ns(na)] (up, down, total) = 4.91768 0.92174 5.83941 spin 1 eigenvalues: 0.977 0.977 0.987 0.987 0.991 eigenvectors: 0.005 0.000 0.152 0.843 0.000 0.279 0.384 0.001 0.002 0.333 0.074 0.589 0.003 0.000 0.333 0.000 0.005 0.843 0.152 0.000 0.641 0.022 0.001 0.003 0.333 occupations: 0.987 -0.000 -0.000 0.000 -0.001 -0.000 0.981 0.005 -0.001 -0.005 -0.000 0.005 0.981 0.001 -0.005 0.000 -0.001 0.001 0.987 -0.000 -0.001 -0.005 -0.005 -0.000 0.981 spin 2 eigenvalues: 0.085 0.085 0.144 0.304 0.304 eigenvectors: 0.136 0.864 0.000 0.001 0.000 0.000 0.000 0.333 0.146 0.521 0.000 0.000 0.333 0.188 0.478 0.864 0.136 0.000 0.000 0.001 0.000 0.000 0.333 0.665 0.001 occupations: 0.085 0.002 0.002 0.000 0.004 0.002 0.250 -0.053 0.004 0.053 0.002 -0.053 0.250 -0.004 0.053 0.000 0.004 -0.004 0.085 -0.000 0.004 0.053 0.053 -0.000 0.250 atomic mag. moment = 3.99594 atom 4 Tr[ns(na)] (up, down, total) = 0.91376 4.91866 5.83241 spin 1 eigenvalues: 0.085 0.085 0.141 0.301 0.301 eigenvectors: 0.097 0.903 0.000 0.000 0.000 0.000 0.000 0.333 0.159 0.507 0.000 0.000 0.333 0.174 0.492 0.903 0.097 0.000 0.000 0.000 0.000 0.000 0.333 0.666 0.000 occupations: 0.085 0.001 0.001 0.000 0.003 0.001 0.248 -0.053 0.002 0.053 0.001 -0.053 0.248 -0.002 0.053 0.000 0.002 -0.002 0.085 -0.000 0.003 0.053 0.053 -0.000 0.248 spin 2 eigenvalues: 0.977 0.977 0.987 0.987 0.991 eigenvectors: 0.004 0.000 0.130 0.866 0.000 0.290 0.373 0.001 0.002 0.333 0.068 0.596 0.003 0.000 0.333 0.000 0.004 0.866 0.130 0.000 0.638 0.026 0.000 0.003 0.333 occupations: 0.987 -0.000 -0.000 0.000 -0.001 -0.000 0.982 0.005 -0.000 -0.005 -0.000 0.005 0.982 0.000 -0.005 0.000 -0.000 0.000 0.987 -0.000 -0.001 -0.005 -0.005 -0.000 0.982 atomic mag. moment = -4.00490 N of occupied +U levels = 11.671826 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 U( 3) = 4.30000000 atom 3 Tr[ns(na)] (up, down, total) = 4.91768 1.77812 6.69579 spin 1 eigenvalues: 0.977 0.977 0.987 0.987 0.991 eigenvectors: 0.005 0.000 0.197 0.797 0.000 0.328 0.335 0.001 0.002 0.333 0.046 0.617 0.003 0.000 0.333 0.000 0.005 0.797 0.197 0.000 0.620 0.043 0.001 0.003 0.333 occupations: 0.987 -0.000 -0.000 0.000 -0.001 -0.000 0.981 0.005 -0.001 -0.005 -0.000 0.005 0.981 0.001 -0.005 0.000 -0.001 0.001 0.987 -0.000 -0.001 -0.005 -0.005 -0.000 0.981 spin 2 eigenvalues: 0.085 0.085 0.304 0.304 1.000 eigenvectors: 0.114 0.885 0.001 0.000 0.000 0.000 0.000 0.099 0.567 0.333 0.000 0.000 0.245 0.421 0.333 0.885 0.114 0.000 0.001 0.000 0.000 0.000 0.655 0.011 0.333 occupations: 0.085 0.002 0.002 0.000 0.004 0.002 0.536 0.232 0.004 -0.232 0.002 0.232 0.536 -0.004 -0.232 0.000 0.004 -0.004 0.085 -0.000 0.004 -0.232 -0.232 -0.000 0.536 atomic mag. moment = 3.13956 atom 4 Tr[ns(na)] (up, down, total) = 1.77259 4.91866 6.69125 spin 1 eigenvalues: 0.085 0.085 0.301 0.301 1.000 eigenvectors: 0.156 0.844 0.000 0.000 0.000 0.000 0.000 0.167 0.500 0.333 0.000 0.000 0.167 0.500 0.333 0.844 0.156 0.000 0.000 0.000 0.000 0.000 0.667 0.000 0.333 occupations: 0.085 0.001 0.001 0.000 0.003 0.001 0.534 0.233 0.002 -0.233 0.001 0.233 0.534 -0.002 -0.233 0.000 0.002 -0.002 0.085 -0.000 0.003 -0.233 -0.233 -0.000 0.534 spin 2 eigenvalues: 0.977 0.977 0.987 0.987 0.991 eigenvectors: 0.004 0.000 0.143 0.852 0.000 0.292 0.372 0.001 0.002 0.333 0.067 0.597 0.003 0.000 0.333 0.000 0.004 0.852 0.143 0.000 0.637 0.027 0.000 0.002 0.333 occupations: 0.987 -0.000 -0.000 0.000 -0.001 -0.000 0.982 0.005 -0.000 -0.005 -0.000 0.005 0.982 0.000 -0.005 0.000 -0.000 0.000 0.987 -0.000 -0.001 -0.005 -0.005 -0.000 0.982 atomic mag. moment = -3.14607 N of occupied +U levels = 13.387039 --- exit write_ns --- total cpu time spent up to now is 1.1 secs total energy = -174.25336252 Ry estimated scf accuracy < 2.46087344 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 8.16 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.79E-03, avg # of iterations = 1.2 total cpu time spent up to now is 1.3 secs total energy = -174.34608135 Ry estimated scf accuracy < 0.30209626 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.14 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1.5 secs total energy = -174.38246788 Ry estimated scf accuracy < 0.12085779 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.98 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 1.5 total cpu time spent up to now is 1.7 secs total energy = -174.39389637 Ry estimated scf accuracy < 0.05579253 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.05 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1.9 secs total energy = -174.39780330 Ry estimated scf accuracy < 0.01552682 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.03 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 2.5 total cpu time spent up to now is 2.1 secs total energy = -174.40032079 Ry estimated scf accuracy < 0.00126852 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 6.99 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 4.2 total cpu time spent up to now is 2.3 secs total energy = -174.40051494 Ry estimated scf accuracy < 0.00046555 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.01 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.5 secs total energy = -174.40060924 Ry estimated scf accuracy < 0.00002263 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 5.8 total cpu time spent up to now is 2.8 secs total energy = -174.40063939 Ry estimated scf accuracy < 0.00001982 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 7.08E-08, avg # of iterations = 1.6 total cpu time spent up to now is 3.0 secs total energy = -174.40064545 Ry estimated scf accuracy < 0.00000528 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -174.40064877 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 2.4 total cpu time spent up to now is 3.4 secs total energy = -174.40065058 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 5.4 total cpu time spent up to now is 3.7 secs total energy = -174.40065166 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3.8 secs total energy = -174.40065227 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.0 secs total energy = -174.40065267 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta= 0.20 Davidson diagonalization with overlap ethr = 5.17E-12, avg # of iterations = 5.8 Magnetic moment per site: atom: 1 charge: 5.2583 magn: -0.0000 constr: 0.0000 atom: 2 charge: 5.5864 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.3910 magn: 3.0947 constr: 0.0000 atom: 4 charge: 5.3910 magn: -3.0947 constr: 0.0000 total cpu time spent up to now is 4.3 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 U( 3) = 4.30000000 atom 3 Tr[ns(na)] (up, down, total) = 4.91996 1.54899 6.46895 spin 1 eigenvalues: 0.980 0.984 0.984 0.987 0.987 eigenvectors: 0.000 0.147 0.384 0.237 0.232 0.333 0.070 0.243 0.329 0.025 0.333 0.312 0.000 0.023 0.331 0.000 0.384 0.147 0.232 0.237 0.333 0.087 0.226 0.179 0.175 occupations: 0.985 0.001 0.001 0.000 0.001 0.001 0.983 -0.002 0.001 0.002 0.001 -0.002 0.983 -0.001 0.002 0.000 0.001 -0.001 0.985 -0.000 0.001 0.002 0.002 -0.000 0.983 spin 2 eigenvalues: 0.072 0.072 0.210 0.210 0.984 eigenvectors: 0.028 0.004 0.007 0.962 0.000 0.021 0.624 0.014 0.007 0.333 0.373 0.272 0.017 0.004 0.333 0.004 0.028 0.962 0.007 0.000 0.574 0.072 0.000 0.021 0.333 occupations: 0.206 0.010 0.010 0.000 0.020 0.010 0.379 0.302 0.017 -0.302 0.010 0.302 0.379 -0.017 -0.302 0.000 0.017 -0.017 0.206 -0.000 0.020 -0.302 -0.302 -0.000 0.379 atomic mag. moment = 3.37097 atom 4 Tr[ns(na)] (up, down, total) = 1.54899 4.91996 6.46895 spin 1 eigenvalues: 0.072 0.072 0.210 0.210 0.984 eigenvectors: 0.021 0.011 0.012 0.957 0.000 0.007 0.639 0.014 0.007 0.333 0.538 0.107 0.018 0.003 0.333 0.011 0.021 0.957 0.012 0.000 0.423 0.222 0.000 0.021 0.333 occupations: 0.206 0.010 0.010 0.000 0.020 0.010 0.379 0.302 0.017 -0.302 0.010 0.302 0.379 -0.017 -0.302 0.000 0.017 -0.017 0.206 -0.000 0.020 -0.302 -0.302 -0.000 0.379 spin 2 eigenvalues: 0.980 0.984 0.984 0.987 0.987 eigenvectors: 0.000 0.197 0.334 0.246 0.223 0.333 0.046 0.267 0.326 0.028 0.333 0.307 0.005 0.020 0.335 0.000 0.334 0.197 0.223 0.246 0.333 0.116 0.197 0.186 0.168 occupations: 0.985 0.001 0.001 0.000 0.001 0.001 0.983 -0.002 0.001 0.002 0.001 -0.002 0.983 -0.001 0.002 0.000 0.001 -0.001 0.985 -0.000 0.001 0.002 0.002 -0.000 0.983 atomic mag. moment = -3.37097 N of occupied +U levels = 12.937897 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -11.0661 -5.9066 1.0534 1.5328 1.5328 4.4275 4.4275 6.9075 6.9354 6.9354 7.9727 9.1448 9.9429 9.9429 10.8139 12.0250 12.0250 13.2210 13.2210 15.9960 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594 5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825 12.6516 13.2600 17.0417 17.2588 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897 5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373 12.9075 13.3665 15.5007 16.6991 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -11.0330 -6.0188 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110 6.7769 6.7769 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112 13.0384 13.0384 13.1550 14.8552 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -11.0661 -5.9067 1.0534 1.5328 1.5328 4.4275 4.4275 6.9076 6.9354 6.9354 7.9727 9.1448 9.9428 9.9428 10.8139 12.0250 12.0250 13.2210 13.2210 15.9960 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -10.5308 -5.3897 0.7269 1.9735 2.8034 4.5952 4.8516 4.9594 5.7400 6.5408 7.0079 8.3559 8.9442 9.6564 11.7982 12.1825 12.6516 13.2600 17.0417 17.2588 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -10.5253 -5.3695 0.5683 1.9752 2.8370 4.5923 4.8488 4.9897 5.6930 6.5865 7.1947 8.5196 9.1308 9.5014 11.8108 12.2373 12.9075 13.3665 15.5007 16.6991 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -11.0330 -6.0189 1.5516 1.5516 1.6552 4.4379 4.4379 6.2110 6.7770 6.7770 7.0681 8.9395 10.1958 10.1958 12.0112 12.0112 13.0384 13.0384 13.1550 14.8552 the Fermi energy is 10.5144 ev ! total energy = -174.40065338 Ry estimated scf accuracy < 7.3E-10 Ry smearing contrib. (-TS) = -0.00001142 Ry internal energy E=F+TS = -174.40064196 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -11.06729260 Ry hartree contribution = 33.33689414 Ry xc contribution = -65.93141505 Ry ewald contribution = -130.91621185 Ry Hubbard energy = 0.17738340 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.00 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000010 -0.00000010 -0.00000010 atom 2 type 1 force = -0.00000074 -0.00000074 -0.00000074 atom 3 type 2 force = -0.15027056 -0.15027056 -0.15027056 atom 4 type 3 force = 0.15027141 0.15027141 0.15027141 Total force = 0.368087 Total SCF correction = 0.000100 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 27.25 0.00018521 -0.00079329 -0.00079329 27.25 -116.70 -116.70 -0.00079329 0.00018521 -0.00079329 -116.70 27.25 -116.70 -0.00079329 -0.00079329 0.00018521 -116.70 -116.70 27.25 Writing output data file ./pwscf.save/ init_run : 0.34s CPU 0.37s WALL ( 1 calls) electrons : 3.41s CPU 3.49s WALL ( 1 calls) forces : 0.16s CPU 0.16s WALL ( 1 calls) stress : 0.31s CPU 0.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.10s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) hinit0 : 0.20s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1.94s CPU 2.00s WALL ( 16 calls) sum_band : 1.01s CPU 1.03s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) newd : 0.31s CPU 0.31s WALL ( 17 calls) mix_rho : 0.05s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 304 calls) cegterg : 1.84s CPU 1.91s WALL ( 128 calls) Called by *egterg: cdiaghg : 0.21s CPU 0.19s WALL ( 487 calls) h_psi : 1.60s CPU 1.67s WALL ( 495 calls) s_psi : 0.02s CPU 0.02s WALL ( 535 calls) g_psi : 0.00s CPU 0.01s WALL ( 359 calls) Called by h_psi: h_psi:calbec : 0.04s CPU 0.03s WALL ( 495 calls) vloc_psi : 1.53s CPU 1.60s WALL ( 495 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 495 calls) vhpsi : 0.01s CPU 0.02s WALL ( 495 calls) General routines calbec : 0.20s CPU 0.14s WALL ( 5254 calls) fft : 0.09s CPU 0.10s WALL ( 191 calls) ffts : 0.02s CPU 0.01s WALL ( 66 calls) fftw : 1.63s CPU 1.73s WALL ( 15876 calls) interpolate : 0.02s CPU 0.02s WALL ( 34 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatt_xy : 0.24s CPU 0.27s WALL ( 16133 calls) fft_scatt_yz : 0.30s CPU 0.30s WALL ( 16133 calls) Hubbard U routines new_ns : 0.01s CPU 0.01s WALL ( 16 calls) new_ns : 0.01s CPU 0.01s WALL ( 16 calls) vhpsi : 0.01s CPU 0.02s WALL ( 495 calls) force_hub : 0.10s CPU 0.10s WALL ( 1 calls) stres_hub : 0.13s CPU 0.14s WALL ( 1 calls) PWSCF : 4.72s CPU 4.83s WALL This run was terminated on: 10:45:10 8Jul2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=