Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:25:42 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 --- total cpu time spent up to now is 1.6 secs total energy = -173.87035743 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 = -174.41192660 Ry Harris-Foulkes estimate = -174.42138098 Ry estimated scf accuracy < 0.16385623 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2.8 secs total energy = -174.44086666 Ry Harris-Foulkes estimate = -174.42828174 Ry estimated scf accuracy < 0.04803653 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 3.3 secs total energy = -174.44503468 Ry Harris-Foulkes estimate = -174.46170500 Ry estimated scf accuracy < 0.29763830 Ry total magnetization = 0.80 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.4 total cpu time spent up to now is 3.8 secs total energy = -174.45635811 Ry Harris-Foulkes estimate = -174.45441084 Ry estimated scf accuracy < 0.01289527 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.2 total cpu time spent up to now is 4.3 secs total energy = -174.45948542 Ry Harris-Foulkes estimate = -174.45707011 Ry estimated scf accuracy < 0.00553844 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 4.8 secs total energy = -174.46143383 Ry Harris-Foulkes estimate = -174.46055656 Ry estimated scf accuracy < 0.01416516 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 1.2 total cpu time spent up to now is 5.3 secs total energy = -174.46768550 Ry Harris-Foulkes estimate = -174.46834293 Ry estimated scf accuracy < 0.01887721 Ry total magnetization = 0.23 Bohr mag/cell absolute magnetization = 7.28 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 1.0 negative rho (up, down): 1.358E-04 1.662E-04 total cpu time spent up to now is 5.8 secs total energy = -174.46552583 Ry Harris-Foulkes estimate = -174.46806420 Ry estimated scf accuracy < 0.00058465 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.28 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.8 total cpu time spent up to now is 6.3 secs total energy = -174.46861524 Ry Harris-Foulkes estimate = -174.46822763 Ry estimated scf accuracy < 0.00167563 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 7.22 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -174.46871521 Ry Harris-Foulkes estimate = -174.46905055 Ry estimated scf accuracy < 0.00074278 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -174.46902249 Ry Harris-Foulkes estimate = -174.46890491 Ry estimated scf accuracy < 0.00025994 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.2 secs total energy = -174.46908726 Ry Harris-Foulkes estimate = -174.46904570 Ry estimated scf accuracy < 0.00006975 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.9 total cpu time spent up to now is 8.8 secs total energy = -174.46911416 Ry Harris-Foulkes estimate = -174.46911595 Ry estimated scf accuracy < 0.00000255 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 9.6 secs total energy = -174.46911848 Ry Harris-Foulkes estimate = -174.46911774 Ry estimated scf accuracy < 0.00000646 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 5.8390 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.8390 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.6870 magn: 3.3397 constr: 0.0000 atom: 4 charge: 5.6857 magn: -3.3409 constr: 0.0000 total cpu time spent up to now is 10.1 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) = 4.99039 1.84911 6.83950 spin 1 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.062 0.838 0.077 0.023 0.000 0.062 0.004 0.438 0.162 0.333 0.033 0.034 0.000 0.600 0.333 0.838 0.062 0.023 0.077 0.000 0.005 0.062 0.461 0.139 0.333 occupations: 0.994 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 0.994 -0.000 0.002 -0.001 -0.001 -0.000 1.001 spin 2 eigenvalues: 0.133 0.261 0.261 0.597 0.597 eigenvectors: 0.000 0.240 0.599 0.139 0.022 0.333 0.108 0.000 0.011 0.548 0.333 0.023 0.085 0.346 0.213 0.000 0.599 0.240 0.022 0.139 0.333 0.031 0.077 0.481 0.078 occupations: 0.315 -0.050 -0.050 -0.000 -0.101 -0.050 0.406 -0.137 -0.087 0.137 -0.050 -0.137 0.406 0.087 0.137 -0.000 -0.087 0.087 0.315 -0.000 -0.101 0.137 0.137 -0.000 0.406 atomic mag. moment = 3.141286 atom 4 Tr[ns(na)] (up, down, total) = 1.84766 4.99039 6.83805 spin 1 eigenvalues: 0.133 0.261 0.261 0.597 0.597 eigenvectors: 0.000 0.367 0.471 0.136 0.026 0.333 0.104 0.004 0.007 0.552 0.333 0.011 0.097 0.363 0.196 0.000 0.471 0.367 0.026 0.136 0.333 0.047 0.061 0.469 0.090 occupations: 0.315 -0.050 -0.050 -0.000 -0.101 -0.050 0.406 -0.137 -0.087 0.137 -0.050 -0.137 0.406 0.087 0.137 -0.000 -0.087 0.087 0.315 -0.000 -0.101 0.137 0.137 -0.000 0.406 spin 2 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.033 0.867 0.069 0.031 0.000 0.060 0.007 0.484 0.116 0.333 0.038 0.029 0.003 0.597 0.333 0.867 0.033 0.031 0.069 0.000 0.002 0.064 0.413 0.187 0.333 occupations: 0.994 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 0.994 -0.000 0.002 -0.001 -0.001 -0.000 1.001 atomic mag. moment = -3.142727 N of occupied +U levels = 13.677554 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7989 -7.5720 1.9756 3.8664 3.8664 5.8130 5.8130 6.4601 7.7572 7.7757 7.7757 8.4981 8.4981 10.5510 10.5510 11.5441 12.6394 13.4407 13.4407 15.3622 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0977 -7.4229 2.6423 3.4840 3.9665 4.1098 5.5753 5.7108 6.2402 6.3273 7.3159 8.6787 9.1432 10.3349 11.4436 12.9797 13.2244 13.3097 17.3234 17.6706 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9397 -7.5727 1.9080 3.9436 4.0319 4.1601 5.2351 6.3186 6.5865 6.5974 6.8749 8.6384 8.9495 10.5394 11.5268 12.9858 13.5027 13.6690 15.3607 16.6735 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2827 -8.2013 3.1131 3.9903 3.9903 5.2626 5.8615 5.8615 6.9296 6.9296 6.9554 9.4050 9.4050 10.4636 10.4636 12.2842 13.1904 13.1904 14.0557 14.4189 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7987 -7.5717 1.9759 3.8675 3.8675 5.8145 5.8145 6.4605 7.7575 7.7759 7.7759 8.4983 8.4983 10.5507 10.5507 11.5442 12.6374 13.4393 13.4393 15.3622 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0974 -7.4228 2.6431 3.4847 3.9666 4.1106 5.5762 5.7109 6.2401 6.3294 7.3172 8.6795 9.1438 10.3345 11.4432 12.9777 13.2226 13.3079 17.3235 17.6707 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9395 -7.5725 1.9086 3.9444 4.0326 4.1602 5.2359 6.3207 6.5867 6.5976 6.8762 8.6386 8.9498 10.5391 11.5265 12.9838 13.5010 13.6674 15.3608 16.6736 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2824 -8.2012 3.1139 3.9915 3.9915 5.2623 5.8630 5.8630 6.9294 6.9294 6.9558 9.4056 9.4056 10.4632 10.4632 12.2825 13.1888 13.1888 14.0560 14.4185 the Fermi energy is 10.5769 ev ! total energy = -174.46911895 Ry Harris-Foulkes estimate = -174.46911926 Ry estimated scf accuracy < 0.00000099 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56964651 Ry hartree contribution = 27.93629798 Ry xc contribution = -65.77857721 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.31340212 Ry smearing contrib. (-TS) = -0.00059300 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell convergence has been achieved in 16 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00011115 -0.00011115 -0.00011115 atom 2 type 1 force = 0.00011115 0.00011115 0.00011115 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 3 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000272 Total SCF correction = 0.002156 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= -139.01 -0.00094494 -0.00007906 -0.00007906 -139.01 -11.63 -11.63 -0.00007906 -0.00094494 -0.00007906 -11.63 -139.01 -11.63 -0.00007906 -0.00007906 -0.00094494 -11.63 -11.63 -139.01 Writing output data file feo_af.save init_run : 0.76s CPU 0.89s WALL ( 1 calls) electrons : 8.20s CPU 8.98s WALL ( 1 calls) forces : 0.24s CPU 0.26s WALL ( 1 calls) stress : 0.84s CPU 0.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.13s CPU 0.15s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 4.89s CPU 5.35s WALL ( 16 calls) sum_band : 2.16s CPU 2.36s WALL ( 16 calls) v_of_rho : 0.42s CPU 0.45s WALL ( 17 calls) newd : 0.66s CPU 0.71s WALL ( 17 calls) mix_rho : 0.08s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.07s WALL ( 368 calls) cegterg : 4.79s CPU 5.23s WALL ( 128 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 128 calls) addusdens : 1.14s CPU 1.20s WALL ( 16 calls) Called by *egterg: h_psi : 3.91s CPU 4.25s WALL ( 371 calls) s_psi : 0.23s CPU 0.25s WALL ( 459 calls) g_psi : 0.01s CPU 0.00s WALL ( 235 calls) cdiaghg : 0.34s CPU 0.38s WALL ( 363 calls) Called by h_psi: h_psi:pot : 3.82s CPU 4.14s WALL ( 371 calls) h_psi:calbec : 0.26s CPU 0.27s WALL ( 371 calls) vloc_psi : 3.37s CPU 3.67s WALL ( 371 calls) add_vuspsi : 0.19s CPU 0.19s WALL ( 371 calls) vhpsi : 0.09s CPU 0.10s WALL ( 371 calls) General routines calbec : 0.66s CPU 0.74s WALL ( 2430 calls) fft : 0.25s CPU 0.32s WALL ( 289 calls) ffts : 0.04s CPU 0.03s WALL ( 66 calls) fftw : 3.67s CPU 4.12s WALL ( 14040 calls) interpolate : 0.10s CPU 0.10s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.54s CPU 0.86s WALL ( 14395 calls) Hubbard U routines new_ns : 0.02s CPU 0.02s WALL ( 16 calls) vhpsi : 0.09s CPU 0.10s WALL ( 371 calls) force_hub : 0.06s CPU 0.06s WALL ( 1 calls) stres_hub : 0.37s CPU 0.40s WALL ( 1 calls) PWSCF : 10.32s CPU 11.33s WALL This run was terminated on: 15:25:53 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=