Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:49:35 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 Serial multi-threaded version, running on 4 processor cores Reading input from lda+U-user_ns.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 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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-08 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/fs395/scratch/QE/espresso/test-suite/..//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/fs395/scratch/QE/espresso/test-suite/..//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/fs395/scratch/QE/espresso/test-suite/..//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 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 > 30.86MB 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 2.4 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 --- 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) = 5.00244 1.12123 6.12367 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.218 0.420 0.201 0.161 0.000 0.041 0.201 0.384 0.041 0.333 0.239 0.002 0.018 0.407 0.333 0.420 0.218 0.161 0.201 0.000 0.082 0.159 0.236 0.190 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 0.277 0.277 eigenvectors: 0.082 0.911 0.000 0.007 0.000 0.005 0.000 0.333 0.081 0.580 0.002 0.003 0.333 0.267 0.394 0.911 0.082 0.000 0.000 0.007 0.000 0.005 0.333 0.644 0.018 occupations: 0.156 -0.004 -0.004 -0.000 -0.009 -0.004 0.270 -0.006 -0.007 0.006 -0.004 -0.006 0.270 0.007 0.006 -0.000 -0.007 0.007 0.156 -0.000 -0.009 0.006 0.006 -0.000 0.270 atomic mag. moment = 3.881215 atom 4 Tr[ns(na)] (up, down, total) = 1.12110 5.00233 6.12342 spin 1 eigenvalues: 0.155 0.155 0.257 0.277 0.277 eigenvectors: 0.170 0.822 0.000 0.007 0.001 0.005 0.000 0.333 0.037 0.625 0.002 0.003 0.333 0.347 0.315 0.822 0.170 0.000 0.001 0.007 0.001 0.004 0.333 0.609 0.053 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 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.224 0.417 0.200 0.159 0.000 0.039 0.201 0.385 0.042 0.333 0.237 0.003 0.018 0.409 0.333 0.417 0.224 0.159 0.200 0.000 0.084 0.156 0.238 0.189 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 = -3.881229 N of occupied +U levels = 12.247098 --- 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) = 5.00244 1.86399 6.86644 spin 1 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.337 0.301 0.210 0.152 0.000 0.013 0.228 0.378 0.048 0.333 0.222 0.020 0.014 0.411 0.333 0.301 0.337 0.152 0.210 0.000 0.127 0.114 0.246 0.179 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 0.277 0.277 1.000 eigenvectors: 0.151 0.841 0.008 0.000 0.000 0.005 0.000 0.099 0.562 0.333 0.002 0.003 0.242 0.420 0.333 0.841 0.151 0.000 0.008 0.000 0.001 0.004 0.651 0.010 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 = 3.138453 atom 4 Tr[ns(na)] (up, down, total) = 1.86416 5.00233 6.86648 spin 1 eigenvalues: 0.155 0.155 0.277 0.277 1.000 eigenvectors: 0.182 0.811 0.007 0.000 0.000 0.005 0.000 0.074 0.587 0.333 0.002 0.003 0.278 0.383 0.333 0.811 0.182 0.000 0.007 0.000 0.001 0.004 0.640 0.022 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 spin 2 eigenvalues: 0.997 0.997 1.003 1.003 1.003 eigenvectors: 0.153 0.488 0.225 0.134 0.000 0.063 0.177 0.365 0.062 0.333 0.240 0.000 0.008 0.420 0.333 0.488 0.153 0.134 0.225 0.000 0.057 0.182 0.268 0.159 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 = -3.138170 N of occupied +U levels = 13.732919 --- exit write_ns --- total cpu time spent up to now is 3.5 secs total energy = -174.07153699 Ry Harris-Foulkes estimate = -174.93549708 Ry estimated scf accuracy < 2.39735328 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 8.53 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-03, avg # of iterations = 2.2 total cpu time spent up to now is 4.7 secs total energy = -174.49892747 Ry Harris-Foulkes estimate = -174.52899663 Ry estimated scf accuracy < 0.27207227 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 = 9.72E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.9 secs total energy = -174.52701987 Ry Harris-Foulkes estimate = -174.51778970 Ry estimated scf accuracy < 0.09636570 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 7.0 secs total energy = -174.53642354 Ry Harris-Foulkes estimate = -174.53660911 Ry estimated scf accuracy < 0.00264565 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 3.0 total cpu time spent up to now is 8.3 secs total energy = -174.53718200 Ry Harris-Foulkes estimate = -174.53699672 Ry estimated scf accuracy < 0.00100954 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 9.4 secs total energy = -174.53736480 Ry Harris-Foulkes estimate = -174.53736447 Ry estimated scf accuracy < 0.00010845 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 3.6 total cpu time spent up to now is 10.7 secs total energy = -174.53740628 Ry Harris-Foulkes estimate = -174.53739490 Ry estimated scf accuracy < 0.00001496 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 = 5.34E-08, avg # of iterations = 3.1 total cpu time spent up to now is 12.0 secs total energy = -174.53741373 Ry Harris-Foulkes estimate = -174.53741007 Ry estimated scf accuracy < 0.00000276 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 = 9.86E-09, avg # of iterations = 2.4 total cpu time spent up to now is 13.2 secs total energy = -174.53741567 Ry Harris-Foulkes estimate = -174.53741447 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.32 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.4 total cpu time spent up to now is 14.6 secs total energy = -174.53741636 Ry Harris-Foulkes estimate = -174.53741578 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 5.8529 magn: -0.0000 constr: 0.0000 atom: 2 charge: 5.8529 magn: -0.0000 constr: 0.0000 atom: 3 charge: 5.6871 magn: 3.3517 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.3517 constr: 0.0000 total cpu time spent up to now is 15.7 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) = 4.99244 1.77368 6.76612 spin 1 eigenvalues: 0.994 0.994 1.001 1.001 1.002 eigenvectors: 0.039 0.871 0.078 0.012 0.000 0.054 0.006 0.373 0.233 0.333 0.033 0.027 0.013 0.594 0.333 0.871 0.039 0.012 0.078 0.000 0.003 0.058 0.523 0.083 0.333 occupations: 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 -0.000 0.002 -0.000 -0.000 -0.000 1.001 spin 2 eigenvalues: 0.102 0.102 0.293 0.293 0.984 eigenvectors: 0.007 0.002 0.107 0.884 0.000 0.002 0.659 0.005 0.000 0.333 0.462 0.199 0.002 0.003 0.333 0.002 0.007 0.884 0.107 0.000 0.528 0.133 0.001 0.005 0.333 occupations: 0.291 0.007 0.007 -0.000 0.014 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 0.291 -0.000 0.014 -0.293 -0.293 -0.000 0.397 atomic mag. moment = 3.218761 atom 4 Tr[ns(na)] (up, down, total) = 1.77368 4.99244 6.76613 spin 1 eigenvalues: 0.102 0.102 0.293 0.293 0.984 eigenvectors: 0.006 0.002 0.185 0.806 0.000 0.000 0.661 0.006 0.000 0.333 0.481 0.180 0.002 0.004 0.333 0.002 0.006 0.806 0.185 0.000 0.510 0.151 0.001 0.005 0.333 occupations: 0.291 0.007 0.007 -0.000 0.014 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 0.291 -0.000 0.014 -0.293 -0.293 -0.000 0.397 spin 2 eigenvalues: 0.994 0.994 1.001 1.001 1.002 eigenvectors: 0.007 0.903 0.066 0.025 0.000 0.049 0.011 0.469 0.137 0.333 0.041 0.020 0.000 0.606 0.333 0.903 0.007 0.025 0.066 0.000 0.000 0.060 0.440 0.167 0.333 occupations: 0.995 0.001 0.001 -0.000 0.002 0.001 1.001 0.000 0.001 -0.000 0.001 0.000 1.001 -0.001 -0.000 -0.000 0.001 -0.001 0.995 -0.000 0.002 -0.000 -0.000 -0.000 1.001 atomic mag. moment = -3.218759 N of occupied +U levels = 13.532248 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 12.5856 13.4540 13.4540 15.5162 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 13.3321 13.6647 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8311 -7.4839 1.8596 4.1299 4.1639 4.2153 5.6545 5.6827 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 13.7787 13.8675 15.3276 16.6999 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5347 5.5347 6.9738 6.9738 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 13.1769 13.1769 14.1102 14.3870 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7189 -7.4684 1.4534 3.6646 3.6646 5.4889 5.4889 6.8731 7.8278 7.8798 7.8798 8.4594 8.4594 9.8913 11.5962 12.5856 12.5856 13.4540 13.4540 15.5162 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0112 -7.3313 2.4596 3.6248 4.1630 4.2251 5.5879 5.6548 6.2711 6.5391 7.3465 8.7893 9.2127 9.4779 12.5138 12.7481 13.3321 13.6647 17.3707 17.6640 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.8311 -7.4839 1.8596 4.1298 4.1639 4.2153 5.6545 5.6827 6.6619 6.6847 7.2423 8.6729 8.8893 9.7813 12.5717 12.8514 13.7787 13.8675 15.3276 16.6999 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2028 -8.1498 3.4507 3.7652 3.7652 4.2978 5.5346 5.5346 6.9739 6.9739 7.8690 9.4386 9.4386 9.5130 12.5344 12.5344 13.1769 13.1769 14.1102 14.3870 the Fermi energy is 10.7836 ev ! total energy = -174.53741691 Ry Harris-Foulkes estimate = -174.53741636 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.54002505 Ry hartree contribution = 28.09159804 Ry xc contribution = -65.85591995 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.19617530 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file pwscf.save init_run : 3.28s CPU 2.23s WALL ( 1 calls) electrons : 43.54s CPU 13.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 0.32s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 25.93s CPU 7.81s WALL ( 11 calls) sum_band : 12.88s CPU 3.87s WALL ( 11 calls) v_of_rho : 0.87s CPU 0.24s WALL ( 12 calls) newd : 3.99s CPU 1.27s WALL ( 12 calls) mix_rho : 0.16s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.10s WALL ( 192 calls) cegterg : 25.34s CPU 7.63s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.01s WALL ( 88 calls) addusdens : 6.31s CPU 2.02s WALL ( 11 calls) Called by *egterg: h_psi : 24.75s CPU 6.67s WALL ( 324 calls) s_psi : 0.37s CPU 0.30s WALL ( 332 calls) g_psi : 0.01s CPU 0.01s WALL ( 228 calls) cdiaghg : 0.41s CPU 0.25s WALL ( 316 calls) Called by h_psi: h_psi:pot : 24.59s CPU 6.54s WALL ( 324 calls) h_psi:calbec : 1.22s CPU 0.31s WALL ( 324 calls) vloc_psi : 22.95s CPU 5.93s WALL ( 324 calls) add_vuspsi : 0.42s CPU 0.29s WALL ( 324 calls) vhpsi : 0.15s CPU 0.11s WALL ( 324 calls) General routines calbec : 1.84s CPU 0.53s WALL ( 832 calls) fft : 0.75s CPU 0.58s WALL ( 194 calls) ffts : 0.07s CPU 0.04s WALL ( 46 calls) fftw : 24.33s CPU 6.24s WALL ( 10332 calls) interpolate : 0.24s CPU 0.20s WALL ( 46 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Hubbard U routines new_ns : 0.03s CPU 0.03s WALL ( 11 calls) vhpsi : 0.15s CPU 0.11s WALL ( 324 calls) PWSCF : 46.97s CPU 15.81s WALL This run was terminated on: 23:49:51 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=