Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:25:53 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); 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 R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 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 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-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 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: /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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: /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d 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: /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d 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 12 Sym. Ops., with 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) = ( 0.0000000 0.0000000 0.0000000 ) 4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 ) number of k points= 4 Marzari-Vanderbilt 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 > 8.00Mb Estimated total allocated dynamical RAM > 32.01Mb Generating pointlists ... new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3 Check: negative/imaginary core charge= -0.000003 0.000000 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 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 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 = 4.000000 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 = -4.000000 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 29.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00239 1.12044 6.12282 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.282 0.361 0.191 0.166 0.000 0.024 0.214 0.392 0.036 0.333 0.229 0.009 0.022 0.407 0.333 0.361 0.282 0.166 0.191 0.000 0.104 0.134 0.229 0.200 0.333 occupations: 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 -0.000 0.002 -0.001 -0.001 -0.000 1.001 spin 2 eigenvalues: 0.155 0.155 0.257 0.276 0.276 eigenvectors: 0.128 0.864 0.000 0.007 0.000 0.005 0.000 0.333 0.059 0.603 0.002 0.003 0.333 0.303 0.358 0.864 0.128 0.000 0.000 0.007 0.001 0.004 0.333 0.630 0.032 occupations: 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.269 -0.006 -0.007 0.006 -0.004 -0.006 0.269 0.007 0.006 -0.000 -0.007 0.007 0.156 -0.000 -0.009 0.006 0.006 -0.000 0.269 atomic mag. moment = 3.881948 atom 4 Tr[ns(na)] (up, down, total) = 1.12136 5.00236 6.12372 spin 1 eigenvalues: 0.155 0.155 0.257 0.277 0.277 eigenvectors: 0.093 0.900 0.000 0.007 0.000 0.005 0.000 0.333 0.079 0.582 0.002 0.003 0.333 0.270 0.391 0.900 0.093 0.000 0.000 0.007 0.000 0.005 0.333 0.643 0.019 occupations: 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.270 -0.006 -0.008 0.006 -0.004 -0.006 0.270 0.008 0.006 -0.000 -0.008 0.008 0.156 -0.000 -0.009 0.006 0.006 -0.000 0.270 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.190 0.450 0.184 0.176 0.000 0.049 0.191 0.396 0.031 0.333 0.239 0.001 0.026 0.400 0.333 0.450 0.190 0.176 0.184 0.000 0.071 0.169 0.218 0.209 0.333 occupations: 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 -0.000 0.002 -0.001 -0.001 -0.000 1.001 atomic mag. moment = -3.880998 N of occupied +U levels = 12.246542 --- exit write_ns --- Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 5.00239 1.86369 6.86607 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.452 0.191 0.220 0.137 0.000 0.001 0.237 0.370 0.059 0.333 0.189 0.049 0.009 0.420 0.333 0.191 0.452 0.137 0.220 0.000 0.167 0.071 0.264 0.164 0.333 occupations: 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 -0.000 0.002 -0.001 -0.001 -0.000 1.001 spin 2 eigenvalues: 0.155 0.155 0.276 0.276 1.000 eigenvectors: 0.016 0.976 0.007 0.000 0.000 0.004 0.001 0.057 0.604 0.333 0.003 0.002 0.307 0.355 0.333 0.976 0.016 0.000 0.007 0.000 0.000 0.005 0.629 0.033 0.333 occupations: 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.517 0.241 -0.007 -0.241 -0.004 0.241 0.517 0.007 -0.241 -0.000 -0.007 0.007 0.156 -0.000 -0.009 -0.241 -0.241 -0.000 0.517 atomic mag. moment = 3.138699 atom 4 Tr[ns(na)] (up, down, total) = 1.86432 5.00236 6.86668 spin 1 eigenvalues: 0.155 0.155 0.277 0.277 1.000 eigenvectors: 0.168 0.824 0.008 0.000 0.000 0.005 0.000 0.102 0.560 0.333 0.002 0.003 0.239 0.423 0.333 0.824 0.168 0.000 0.008 0.000 0.001 0.004 0.652 0.010 0.333 occupations: 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.517 0.241 -0.008 -0.241 -0.004 0.241 0.517 0.008 -0.241 -0.000 -0.008 0.008 0.156 -0.000 -0.009 -0.241 -0.241 -0.000 0.517 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.126 0.514 0.117 0.243 0.000 0.074 0.166 0.424 0.003 0.333 0.239 0.001 0.078 0.349 0.333 0.514 0.126 0.243 0.117 0.000 0.047 0.193 0.138 0.288 0.333 occupations: 0.999 0.001 0.001 -0.000 0.002 0.001 1.001 0.001 0.002 -0.001 0.001 0.001 1.001 -0.002 -0.001 -0.000 0.002 -0.002 0.999 -0.000 0.002 -0.001 -0.001 -0.000 1.001 atomic mag. moment = -3.138033 N of occupied +U levels = 13.732755 --- exit write_ns --- total cpu time spent up to now is 1.7 secs total energy = -174.07160271 Ry Harris-Foulkes estimate = -174.93498743 Ry estimated scf accuracy < 2.39612635 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 8.54 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-03, avg # of iterations = 2.4 total cpu time spent up to now is 2.2 secs total energy = -174.49875101 Ry Harris-Foulkes estimate = -174.52845408 Ry estimated scf accuracy < 0.27103436 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.16 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 2.8 secs total energy = -174.52688921 Ry Harris-Foulkes estimate = -174.51768414 Ry estimated scf accuracy < 0.09619945 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.3 secs total energy = -174.53582842 Ry Harris-Foulkes estimate = -174.53635774 Ry estimated scf accuracy < 0.00292506 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.9 total cpu time spent up to now is 3.9 secs total energy = -174.53656434 Ry Harris-Foulkes estimate = -174.53644051 Ry estimated scf accuracy < 0.00115961 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 4.4 secs total energy = -174.53675847 Ry Harris-Foulkes estimate = -174.53672774 Ry estimated scf accuracy < 0.00051715 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 1.6 total cpu time spent up to now is 5.0 secs total energy = -174.53682113 Ry Harris-Foulkes estimate = -174.53682529 Ry estimated scf accuracy < 0.00005688 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 3.6 total cpu time spent up to now is 5.6 secs total energy = -174.53684972 Ry Harris-Foulkes estimate = -174.53684582 Ry estimated scf accuracy < 0.00001368 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 5.8529 magn: 0.0002 constr: 0.0000 atom: 2 charge: 5.8529 magn: 0.0002 constr: 0.0000 atom: 3 charge: 5.6871 magn: 3.3526 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.3522 constr: 0.0000 total cpu time spent up to now is 6.2 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 4.30000000 alpha( 2) = 0.00000000 U( 3) = 4.30000000 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.99289 1.77608 6.76898 spin 1 eigenvalues: 0.994 0.994 1.001 1.001 1.001 eigenvectors: 0.103 0.777 0.000 0.088 0.032 0.077 0.002 0.333 0.449 0.138 0.033 0.047 0.333 0.000 0.587 0.777 0.103 0.000 0.032 0.088 0.009 0.070 0.333 0.431 0.156 occupations: 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.002 -0.000 0.001 0.000 1.001 -0.002 -0.000 -0.000 0.002 -0.002 0.995 -0.000 0.002 -0.000 -0.000 -0.000 1.001 spin 2 eigenvalues: 0.103 0.103 0.294 0.294 0.983 eigenvectors: 0.006 0.001 0.184 0.808 0.000 0.012 0.649 0.005 0.000 0.333 0.412 0.249 0.002 0.003 0.333 0.001 0.006 0.808 0.184 0.000 0.568 0.094 0.001 0.004 0.333 occupations: 0.293 0.007 0.007 -0.000 0.013 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.293 -0.000 0.013 -0.293 -0.293 -0.000 0.397 atomic mag. moment = 3.216811 atom 4 Tr[ns(na)] (up, down, total) = 1.77616 4.99284 6.76900 spin 1 eigenvalues: 0.103 0.103 0.294 0.294 0.983 eigenvectors: 0.007 0.001 0.225 0.768 0.000 0.034 0.627 0.005 0.000 0.333 0.352 0.310 0.001 0.004 0.333 0.001 0.007 0.768 0.225 0.000 0.606 0.055 0.001 0.004 0.333 occupations: 0.292 0.007 0.007 -0.000 0.013 0.007 0.397 0.293 0.012 -0.293 0.007 0.293 0.397 -0.012 -0.293 -0.000 0.012 -0.012 0.292 -0.000 0.013 -0.293 -0.293 -0.000 0.397 spin 2 eigenvalues: 0.994 0.994 1.001 1.001 1.001 eigenvectors: 0.007 0.874 0.000 0.088 0.032 0.065 0.014 0.333 0.449 0.138 0.053 0.026 0.333 0.000 0.587 0.874 0.007 0.000 0.032 0.088 0.001 0.079 0.333 0.432 0.156 occupations: 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.002 -0.000 0.001 0.000 1.001 -0.002 -0.000 -0.000 0.002 -0.002 0.995 -0.000 0.002 -0.000 -0.000 -0.000 1.001 atomic mag. moment = -3.216675 N of occupied +U levels = 13.537982 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7175 -7.4669 1.4574 3.6653 3.6653 5.4865 5.4865 6.8681 7.8293 7.8816 7.8816 8.4602 8.4602 9.8875 11.5958 12.5894 12.5894 13.4500 13.4500 15.5136 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0104 -7.3303 2.4605 3.6243 4.1600 4.2247 5.5903 5.6575 6.2663 6.5390 7.3459 8.7871 9.2119 9.4756 12.5196 12.7574 13.3268 13.6571 17.3712 17.6646 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8311 -7.4822 1.8602 4.1286 4.1604 4.2163 5.6573 5.6804 6.6632 6.6862 7.2398 8.6710 8.8871 9.7791 12.5763 12.8603 13.7744 13.8606 15.3283 16.6992 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2014 -8.1482 3.4530 3.7660 3.7660 4.3003 5.5318 5.5318 6.9757 6.9757 7.8631 9.4397 9.4397 9.5096 12.5393 12.5393 13.1718 13.1718 14.1085 14.3879 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7172 -7.4666 1.4586 3.6668 3.6668 5.4885 5.4885 6.8705 7.8296 7.8818 7.8818 8.4604 8.4604 9.8884 11.5959 12.5880 12.5880 13.4487 13.4487 15.5137 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0101 -7.3300 2.4617 3.6253 4.1614 4.2249 5.5905 5.6596 6.2683 6.5390 7.3479 8.7885 9.2128 9.4762 12.5183 12.7558 13.3253 13.6555 17.3714 17.6649 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8307 -7.4819 1.8611 4.1297 4.1617 4.2165 5.6593 5.6819 6.6635 6.6864 7.2422 8.6721 8.8876 9.7798 12.5750 12.8588 13.7729 13.8591 15.3284 16.6995 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2010 -8.1481 3.4545 3.7677 3.7677 4.3009 5.5339 5.5339 6.9755 6.9755 7.8649 9.4404 9.4404 9.5103 12.5379 12.5379 13.1702 13.1702 14.1094 14.3876 the Fermi energy is 9.9550 ev ! total energy = -174.53685524 Ry Harris-Foulkes estimate = -174.53685277 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = 0.53876112 Ry hartree contribution = 28.09197451 Ry xc contribution = -65.85620957 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.19686959 Ry smearing contrib. (-TS) = 0.00104446 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00002166 -0.00002166 -0.00002166 atom 2 type 1 force = 0.00002166 0.00002166 0.00002166 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000053 Total SCF correction = 0.000896 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -84.16 -0.00057213 -0.00027618 -0.00027618 -84.16 -40.63 -40.63 -0.00027618 -0.00057213 -0.00027618 -40.63 -84.16 -40.63 -0.00027618 -0.00027618 -0.00057213 -40.63 -40.63 -84.16 Writing output data file feo_af.save init_run : 0.77s CPU 0.89s WALL ( 1 calls) electrons : 4.78s CPU 5.07s WALL ( 1 calls) forces : 0.25s CPU 0.29s WALL ( 1 calls) stress : 0.81s CPU 0.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.15s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 2.91s CPU 3.11s WALL ( 9 calls) sum_band : 1.21s CPU 1.28s WALL ( 9 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 10 calls) newd : 0.39s CPU 0.41s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 256 calls) cegterg : 2.86s CPU 3.04s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls) addusdens : 0.64s CPU 0.66s WALL ( 9 calls) Called by *egterg: h_psi : 2.32s CPU 2.48s WALL ( 250 calls) s_psi : 0.16s CPU 0.18s WALL ( 338 calls) g_psi : 0.00s CPU 0.00s WALL ( 170 calls) cdiaghg : 0.28s CPU 0.27s WALL ( 242 calls) Called by h_psi: h_psi:pot : 2.24s CPU 2.42s WALL ( 250 calls) h_psi:calbec : 0.13s CPU 0.14s WALL ( 250 calls) vloc_psi : 2.01s CPU 2.16s WALL ( 250 calls) add_vuspsi : 0.09s CPU 0.12s WALL ( 250 calls) vhpsi : 0.08s CPU 0.05s WALL ( 250 calls) General routines calbec : 0.49s CPU 0.53s WALL ( 2076 calls) fft : 0.16s CPU 0.17s WALL ( 170 calls) ffts : 0.02s CPU 0.02s WALL ( 38 calls) fftw : 2.20s CPU 2.37s WALL ( 8260 calls) interpolate : 0.06s CPU 0.06s WALL ( 38 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.30s CPU 0.40s WALL ( 8468 calls) Hubbard U routines new_ns : 0.02s CPU 0.01s WALL ( 9 calls) vhpsi : 0.08s CPU 0.05s WALL ( 250 calls) force_hub : 0.06s CPU 0.08s WALL ( 1 calls) stres_hub : 0.35s CPU 0.40s WALL ( 1 calls) PWSCF : 6.88s CPU 7.45s WALL This run was terminated on: 15:26: 1 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=