Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:49:51 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.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-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/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 2.2 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 --- total cpu time spent up to now is 3.4 secs total energy = -173.87029877 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 4.6 secs total energy = -174.41311609 Ry Harris-Foulkes estimate = -174.42300337 Ry estimated scf accuracy < 0.16428207 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 = 5.87E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5.7 secs total energy = -174.43826806 Ry Harris-Foulkes estimate = -174.42959938 Ry estimated scf accuracy < 0.05120336 Ry total magnetization = -0.16 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.9 total cpu time spent up to now is 7.0 secs total energy = -174.44522463 Ry Harris-Foulkes estimate = -174.45883685 Ry estimated scf accuracy < 0.30468746 Ry total magnetization = 0.81 Bohr mag/cell absolute magnetization = 7.34 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.5 total cpu time spent up to now is 8.1 secs total energy = -174.45733297 Ry Harris-Foulkes estimate = -174.45515204 Ry estimated scf accuracy < 0.01249444 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 7.33 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 1.2 total cpu time spent up to now is 9.3 secs total energy = -174.46143722 Ry Harris-Foulkes estimate = -174.45796196 Ry estimated scf accuracy < 0.00588107 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 = 2.10E-05, avg # of iterations = 1.8 total cpu time spent up to now is 10.4 secs total energy = -174.46339897 Ry Harris-Foulkes estimate = -174.46308242 Ry estimated scf accuracy < 0.01162989 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 7.31 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 1.6 total cpu time spent up to now is 11.5 secs total energy = -174.46877812 Ry Harris-Foulkes estimate = -174.47148003 Ry estimated scf accuracy < 0.01256081 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 7.26 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 1.0 negative rho (up, down): 2.847E-04 1.903E-04 total cpu time spent up to now is 12.6 secs total energy = -174.46630822 Ry Harris-Foulkes estimate = -174.46978170 Ry estimated scf accuracy < 0.00120764 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.29 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 2.1 total cpu time spent up to now is 13.8 secs total energy = -174.47108027 Ry Harris-Foulkes estimate = -174.47035464 Ry estimated scf accuracy < 0.00256957 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 7.23 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.9 secs total energy = -174.47141318 Ry Harris-Foulkes estimate = -174.47125495 Ry estimated scf accuracy < 0.00033492 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.24 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.1 total cpu time spent up to now is 16.0 secs total energy = -174.47151079 Ry Harris-Foulkes estimate = -174.47143566 Ry estimated scf accuracy < 0.00014909 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -174.47154399 Ry Harris-Foulkes estimate = -174.47153055 Ry estimated scf accuracy < 0.00002944 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.5 total cpu time spent up to now is 18.2 secs total energy = -174.47155632 Ry Harris-Foulkes estimate = -174.47155719 Ry estimated scf accuracy < 0.00000303 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 19.7 secs total energy = -174.47156024 Ry Harris-Foulkes estimate = -174.47155984 Ry estimated scf accuracy < 0.00000310 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8393 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8393 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6861 magn: 3.3448 constr: 0.0000 atom: 4 charge: 5.6871 magn: -3.3441 constr: 0.0000 total cpu time spent up to now is 20.8 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) = 4.99112 1.84491 6.83603 spin 1 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.020 0.890 0.061 0.029 0.000 0.052 0.008 0.497 0.110 0.333 0.037 0.023 0.004 0.602 0.333 0.890 0.020 0.029 0.061 0.000 0.001 0.059 0.409 0.198 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 0.262 0.262 0.594 0.594 eigenvectors: 0.000 0.183 0.662 0.135 0.020 0.333 0.103 0.000 0.013 0.550 0.333 0.029 0.074 0.341 0.222 0.000 0.662 0.183 0.020 0.135 0.333 0.022 0.081 0.490 0.073 occupations: 0.313 -0.049 -0.049 -0.000 -0.098 -0.049 0.406 -0.137 -0.085 0.137 -0.049 -0.137 0.406 0.085 0.137 -0.000 -0.085 0.085 0.313 -0.000 -0.098 0.137 0.137 -0.000 0.406 atomic mag. moment = 3.146212 atom 4 Tr[ns(na)] (up, down, total) = 1.84594 4.99113 6.83707 spin 1 eigenvalues: 0.133 0.262 0.262 0.595 0.595 eigenvectors: 0.000 0.308 0.537 0.129 0.027 0.333 0.102 0.002 0.005 0.558 0.333 0.016 0.088 0.373 0.190 0.000 0.537 0.308 0.027 0.129 0.333 0.038 0.066 0.467 0.096 occupations: 0.314 -0.049 -0.049 -0.000 -0.098 -0.049 0.406 -0.137 -0.085 0.137 -0.049 -0.137 0.406 0.085 0.137 -0.000 -0.085 0.085 0.314 -0.000 -0.098 0.137 0.137 -0.000 0.406 spin 2 eigenvalues: 0.993 0.993 1.001 1.001 1.003 eigenvectors: 0.006 0.903 0.072 0.019 0.000 0.041 0.020 0.426 0.180 0.333 0.049 0.011 0.002 0.605 0.333 0.903 0.006 0.019 0.072 0.000 0.000 0.060 0.482 0.125 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 = -3.145188 N of occupied +U levels = 13.673107 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7966 -7.5695 1.9777 3.8710 3.8710 5.8127 5.8127 6.4585 7.7601 7.7782 7.7782 8.5012 8.5012 10.5630 10.5630 11.5453 12.6362 13.4445 13.4445 15.3609 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0952 -7.4191 2.6433 3.4869 3.9693 4.1092 5.5734 5.7120 6.2469 6.3354 7.3192 8.6815 9.1439 10.3453 11.4523 12.9772 13.2288 13.3139 17.3246 17.6727 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9358 -7.5700 1.9093 3.9478 4.0328 4.1617 5.2325 6.3269 6.5889 6.5996 6.8790 8.6436 8.9526 10.5476 11.5331 12.9834 13.5077 13.6739 15.3617 16.6743 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2802 -8.1991 3.1154 3.9954 3.9954 5.2645 5.8609 5.8609 6.9312 6.9312 6.9541 9.4085 9.4085 10.4766 10.4766 12.2809 13.1935 13.1935 14.0573 14.4192 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7968 -7.5696 1.9769 3.8695 3.8695 5.8101 5.8101 6.4571 7.7599 7.7781 7.7781 8.5008 8.5008 10.5634 10.5634 11.5452 12.6379 13.4463 13.4463 15.3609 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -8.0954 -7.4191 2.6423 3.4857 3.9691 4.1077 5.5714 5.7120 6.2470 6.3325 7.3173 8.6804 9.1428 10.3456 11.4528 12.9790 13.2310 13.3161 17.3243 17.6727 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.9359 -7.5702 1.9084 3.9464 4.0315 4.1616 5.2307 6.3241 6.5887 6.5994 6.8769 8.6428 8.9518 10.5478 11.5336 12.9852 13.5097 13.6759 15.3616 16.6741 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2804 -8.1992 3.1141 3.9937 3.9937 5.2647 5.8582 5.8582 6.9315 6.9315 6.9530 9.4076 9.4076 10.4770 10.4770 12.2824 13.1956 13.1956 14.0570 14.4194 the Fermi energy is 10.5911 ev ! total energy = -174.47156021 Ry Harris-Foulkes estimate = -174.47156042 Ry estimated scf accuracy < 0.00000076 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56913720 Ry hartree contribution = 27.93986913 Ry xc contribution = -65.78098766 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.31375716 Ry smearing contrib. (-TS) = -0.00404068 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.25 Bohr mag/cell convergence has been achieved in 16 iterations Writing output data file pwscf.save init_run : 3.13s CPU 2.06s WALL ( 1 calls) electrons : 60.87s CPU 18.62s 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 : 34.85s CPU 10.42s WALL ( 16 calls) sum_band : 18.96s CPU 5.71s WALL ( 16 calls) v_of_rho : 1.26s CPU 0.35s WALL ( 17 calls) newd : 5.79s CPU 1.84s WALL ( 17 calls) mix_rho : 0.25s CPU 0.25s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.15s WALL ( 272 calls) cegterg : 33.99s CPU 10.15s WALL ( 128 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.01s WALL ( 128 calls) addusdens : 9.30s CPU 2.99s WALL ( 16 calls) Called by *egterg: h_psi : 33.17s CPU 8.92s WALL ( 373 calls) s_psi : 0.45s CPU 0.39s WALL ( 381 calls) g_psi : 0.02s CPU 0.02s WALL ( 237 calls) cdiaghg : 0.40s CPU 0.25s WALL ( 365 calls) Called by h_psi: h_psi:pot : 32.99s CPU 8.76s WALL ( 373 calls) h_psi:calbec : 1.60s CPU 0.42s WALL ( 373 calls) vloc_psi : 30.89s CPU 7.95s WALL ( 373 calls) add_vuspsi : 0.49s CPU 0.39s WALL ( 373 calls) vhpsi : 0.18s CPU 0.15s WALL ( 373 calls) General routines calbec : 2.47s CPU 0.72s WALL ( 1010 calls) fft : 1.08s CPU 0.84s WALL ( 279 calls) ffts : 0.11s CPU 0.06s WALL ( 66 calls) fftw : 33.27s CPU 8.51s WALL ( 13896 calls) interpolate : 0.35s CPU 0.28s WALL ( 66 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Hubbard U routines new_ns : 0.04s CPU 0.04s WALL ( 16 calls) vhpsi : 0.18s CPU 0.15s WALL ( 373 calls) PWSCF : 1m 4.14s CPU 0m20.88s WALL This run was terminated on: 23:50:12 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=