Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:26:55 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 530 269 81 8627 3055 539 Max 531 270 82 8628 3056 542 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 > 15.53MB Estimated total allocated dynamical RAM > 31.07MB 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 --- LDA+U Projector read from file Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 --- 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) = 4.94794 0.69310 5.64104 spin 1 eigenvalues: 0.988 0.988 0.990 0.990 0.991 eigenvectors: 0.256 0.734 0.009 0.001 0.000 0.007 0.000 0.047 0.613 0.333 0.002 0.005 0.324 0.336 0.333 0.734 0.256 0.001 0.009 0.000 0.002 0.005 0.619 0.041 0.333 occupations: 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 spin 2 eigenvalues: 0.024 0.024 0.202 0.222 0.222 eigenvectors: 0.092 0.904 0.000 0.004 0.000 0.003 0.000 0.333 0.025 0.639 0.001 0.002 0.333 0.376 0.288 0.904 0.092 0.000 0.000 0.004 0.000 0.003 0.333 0.595 0.069 occupations: 0.025 -0.005 -0.005 0.000 -0.010 -0.005 0.214 -0.006 -0.009 0.006 -0.005 -0.006 0.214 0.009 0.006 0.000 -0.009 0.009 0.025 -0.000 -0.010 0.006 0.006 -0.000 0.214 atomic mag. moment = 4.254835 atom 4 Tr[ns(na)] (up, down, total) = 0.69237 4.94743 5.63981 spin 1 eigenvalues: 0.024 0.024 0.201 0.221 0.221 eigenvectors: 0.985 0.011 0.000 0.004 0.000 0.000 0.002 0.333 0.034 0.630 0.001 0.002 0.333 0.355 0.309 0.011 0.985 0.000 0.000 0.004 0.003 0.000 0.333 0.607 0.057 occupations: 0.025 -0.005 -0.005 0.000 -0.010 -0.005 0.214 -0.006 -0.009 0.006 -0.005 -0.006 0.214 0.009 0.006 0.000 -0.009 0.009 0.025 -0.000 -0.010 0.006 0.006 -0.000 0.214 spin 2 eigenvalues: 0.988 0.988 0.990 0.990 0.991 eigenvectors: 0.136 0.861 0.003 0.000 0.000 0.002 0.000 0.108 0.556 0.333 0.001 0.001 0.232 0.433 0.333 0.861 0.136 0.000 0.003 0.000 0.000 0.002 0.657 0.008 0.333 occupations: 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 atomic mag. moment = -4.255061 N of occupied +U levels = 11.280852 --- 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) = 4.94794 1.49128 6.43922 spin 1 eigenvalues: 0.988 0.988 0.990 0.990 0.991 eigenvectors: 0.286 0.704 0.009 0.001 0.000 0.007 0.000 0.024 0.636 0.333 0.001 0.005 0.376 0.284 0.333 0.704 0.286 0.001 0.009 0.000 0.002 0.005 0.590 0.070 0.333 occupations: 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 spin 2 eigenvalues: 0.024 0.024 0.222 0.222 1.000 eigenvectors: 0.035 0.960 0.004 0.000 0.000 0.003 0.000 0.038 0.626 0.333 0.002 0.001 0.346 0.318 0.333 0.960 0.035 0.000 0.004 0.000 0.000 0.003 0.612 0.052 0.333 occupations: 0.025 -0.005 -0.005 -0.000 -0.010 -0.005 0.480 0.260 -0.009 -0.260 -0.005 0.260 0.480 0.009 -0.260 -0.000 -0.009 0.009 0.025 -0.000 -0.010 -0.260 -0.260 -0.000 0.480 atomic mag. moment = 3.456661 atom 4 Tr[ns(na)] (up, down, total) = 1.49102 4.94743 6.43846 spin 1 eigenvalues: 0.024 0.024 0.221 0.221 1.000 eigenvectors: 0.995 0.001 0.004 0.000 0.000 0.001 0.002 0.025 0.639 0.333 0.001 0.002 0.376 0.288 0.333 0.001 0.995 0.000 0.004 0.000 0.003 0.000 0.595 0.069 0.333 occupations: 0.025 -0.005 -0.005 0.000 -0.010 -0.005 0.480 0.260 -0.009 -0.260 -0.005 0.260 0.480 0.009 -0.260 0.000 -0.009 0.009 0.025 -0.000 -0.010 -0.260 -0.260 -0.000 0.480 spin 2 eigenvalues: 0.988 0.988 0.990 0.990 0.991 eigenvectors: 0.130 0.867 0.003 0.000 0.000 0.002 0.000 0.133 0.532 0.333 0.001 0.001 0.202 0.463 0.333 0.867 0.130 0.000 0.003 0.000 0.000 0.002 0.662 0.002 0.333 occupations: 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.988 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 atomic mag. moment = -3.456413 N of occupied +U levels = 12.877674 --- exit write_ns --- total cpu time spent up to now is 2.6 secs total energy = -174.25589584 Ry Harris-Foulkes estimate = -174.99826603 Ry estimated scf accuracy < 2.17198664 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 8.48 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs total energy = -174.64112635 Ry Harris-Foulkes estimate = -174.66240132 Ry estimated scf accuracy < 0.25068647 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.22 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 2.8 total cpu time spent up to now is 4.2 secs total energy = -174.66677372 Ry Harris-Foulkes estimate = -174.65595729 Ry estimated scf accuracy < 0.09884152 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 = 3.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 5.0 secs total energy = -174.67436755 Ry Harris-Foulkes estimate = -174.67930681 Ry estimated scf accuracy < 0.01231063 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 7.39 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 2.4 total cpu time spent up to now is 5.8 secs total energy = -174.67665216 Ry Harris-Foulkes estimate = -174.67700549 Ry estimated scf accuracy < 0.00106273 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.37 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 2.9 total cpu time spent up to now is 6.6 secs total energy = -174.67672258 Ry Harris-Foulkes estimate = -174.67680750 Ry estimated scf accuracy < 0.00033458 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.2 total cpu time spent up to now is 7.5 secs total energy = -174.67677795 Ry Harris-Foulkes estimate = -174.67677500 Ry estimated scf accuracy < 0.00003274 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.6 total cpu time spent up to now is 8.6 secs total energy = -174.67679587 Ry Harris-Foulkes estimate = -174.67679440 Ry estimated scf accuracy < 0.00000551 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 5.8468 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8468 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6981 magn: 3.3832 constr: 0.0000 atom: 4 charge: 5.6984 magn: -3.3831 constr: 0.0000 total cpu time spent up to now is 9.3 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) = 4.94975 1.04082 5.99056 spin 1 eigenvalues: 0.981 0.981 0.994 0.996 0.996 eigenvectors: 0.169 0.810 0.000 0.020 0.001 0.014 0.000 0.333 0.056 0.596 0.005 0.009 0.333 0.303 0.350 0.810 0.169 0.000 0.001 0.020 0.002 0.012 0.333 0.620 0.033 occupations: 0.982 -0.001 -0.001 -0.000 -0.002 -0.001 0.995 -0.001 -0.002 0.001 -0.001 -0.001 0.995 0.002 0.001 -0.000 -0.002 0.002 0.982 -0.000 -0.002 0.001 0.001 -0.000 0.995 spin 2 eigenvalues: 0.015 0.015 0.018 0.018 0.976 eigenvectors: 0.021 0.003 0.635 0.340 0.000 0.018 0.632 0.014 0.003 0.333 0.386 0.265 0.000 0.016 0.333 0.003 0.021 0.340 0.635 0.000 0.572 0.079 0.011 0.006 0.333 occupations: 0.018 0.000 0.000 -0.000 0.000 0.000 0.335 0.321 0.000 -0.321 0.000 0.321 0.335 -0.000 -0.321 -0.000 0.000 -0.000 0.018 -0.000 0.000 -0.321 -0.321 -0.000 0.335 atomic mag. moment = 3.908935 atom 4 Tr[ns(na)] (up, down, total) = 1.04086 4.94978 5.99064 spin 1 eigenvalues: 0.015 0.015 0.018 0.018 0.976 eigenvectors: 0.021 0.004 0.346 0.629 0.000 0.008 0.643 0.016 0.000 0.333 0.423 0.227 0.003 0.014 0.333 0.004 0.021 0.629 0.346 0.000 0.545 0.106 0.006 0.011 0.333 occupations: 0.018 0.000 0.000 -0.000 0.000 0.000 0.335 0.321 0.000 -0.321 0.000 0.321 0.335 -0.000 -0.321 -0.000 0.000 -0.000 0.018 -0.000 0.000 -0.321 -0.321 -0.000 0.335 spin 2 eigenvalues: 0.981 0.981 0.994 0.996 0.996 eigenvectors: 0.197 0.782 0.000 0.020 0.001 0.014 0.000 0.333 0.059 0.593 0.004 0.010 0.333 0.297 0.355 0.782 0.197 0.000 0.001 0.020 0.003 0.011 0.333 0.622 0.030 occupations: 0.982 -0.001 -0.001 -0.000 -0.002 -0.001 0.995 -0.001 -0.002 0.001 -0.001 -0.001 0.995 0.002 0.001 -0.000 -0.002 0.002 0.982 -0.000 -0.002 0.001 0.001 -0.000 0.995 atomic mag. moment = -3.908925 N of occupied +U levels = 11.981208 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7626 -7.5191 2.8009 5.0076 5.0076 5.4654 5.4654 6.7599 7.2952 7.2952 7.7840 7.8264 7.8264 9.4319 11.5886 13.1822 13.1822 14.7095 14.7095 15.5086 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.5543 -7.5340 3.7495 4.0887 4.7654 5.4251 5.4937 5.5849 5.7023 6.2794 6.8849 7.7010 7.8452 9.3537 13.2051 13.7083 14.7634 14.9909 17.3575 17.6820 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.5438 -7.5342 2.8787 4.1842 5.1105 5.2757 5.3277 5.5757 6.6209 6.6384 6.9361 7.6893 7.8323 9.4508 13.1712 13.7279 15.0697 15.1374 15.3219 16.7137 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2145 -8.1701 4.5309 4.9381 5.2175 5.2175 5.6792 5.6792 6.6662 6.6662 7.0760 7.9071 7.9071 9.1381 13.1988 13.1988 14.0835 14.3671 14.7081 14.7081 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.7627 -7.5192 2.8008 5.0060 5.0060 5.4640 5.4640 6.7585 7.2940 7.2940 7.7839 7.8262 7.8262 9.4335 11.5886 13.1844 13.1844 14.7113 14.7113 15.5087 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.5545 -7.5342 3.7490 4.0889 4.7646 5.4252 5.4926 5.5828 5.7009 6.2795 6.8830 7.6994 7.8440 9.3558 13.2072 13.7108 14.7651 14.9927 17.3574 17.6820 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.5440 -7.5343 2.8784 4.1842 5.1089 5.2752 5.3270 5.5733 6.6208 6.6383 6.9341 7.6881 7.8310 9.4526 13.1733 13.7304 15.0715 15.1392 15.3220 16.7136 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.2147 -8.1700 4.5304 4.9385 5.2154 5.2154 5.6778 5.6778 6.6666 6.6666 7.0746 7.9061 7.9061 9.1398 13.2010 13.2010 14.0830 14.3676 14.7098 14.7098 the Fermi energy is 10.3635 ev ! total energy = -174.67679926 Ry Harris-Foulkes estimate = -174.67679677 Ry estimated scf accuracy < 0.00000091 Ry The total energy is the sum of the following terms: one-electron contribution = 0.53338711 Ry hartree contribution = 28.15547266 Ry xc contribution = -65.89933903 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.04297535 Ry smearing contrib. (-TS) = 0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.36 Bohr mag/cell convergence has been achieved in 9 iterations Writing output data file feo_af.save init_run : 1.66s CPU 1.67s WALL ( 1 calls) electrons : 7.41s CPU 7.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.17s CPU 0.17s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 4.44s CPU 4.49s WALL ( 9 calls) sum_band : 1.85s CPU 1.86s WALL ( 9 calls) v_of_rho : 0.45s CPU 0.46s WALL ( 10 calls) newd : 0.67s CPU 0.68s WALL ( 10 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 152 calls) cegterg : 4.34s CPU 4.40s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.00s WALL ( 72 calls) addusdens : 0.93s CPU 0.93s WALL ( 9 calls) Called by *egterg: h_psi : 3.65s CPU 3.74s WALL ( 259 calls) s_psi : 0.15s CPU 0.17s WALL ( 259 calls) g_psi : 0.00s CPU 0.00s WALL ( 179 calls) cdiaghg : 0.26s CPU 0.24s WALL ( 251 calls) Called by h_psi: h_psi:pot : 3.57s CPU 3.66s WALL ( 259 calls) h_psi:calbec : 0.20s CPU 0.19s WALL ( 259 calls) vloc_psi : 3.24s CPU 3.31s WALL ( 259 calls) add_vuspsi : 0.13s CPU 0.16s WALL ( 259 calls) vhpsi : 0.07s CPU 0.08s WALL ( 259 calls) General routines calbec : 0.36s CPU 0.33s WALL ( 662 calls) fft : 0.24s CPU 0.23s WALL ( 160 calls) ffts : 0.01s CPU 0.02s WALL ( 38 calls) fftw : 3.52s CPU 3.62s WALL ( 8432 calls) interpolate : 0.08s CPU 0.08s WALL ( 38 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.55s CPU 0.56s WALL ( 8630 calls) Hubbard U routines new_ns : 0.02s CPU 0.02s WALL ( 9 calls) vhpsi : 0.07s CPU 0.08s WALL ( 259 calls) PWSCF : 9.29s CPU 9.37s WALL This run was terminated on: 9:27: 5 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=