Program PWSCF v.5.0.2 (svn rev. 10170) starts on 21Apr2013 at 12:46:21 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.php Serial version Reading input from /home/giannozz/espresso/PW/tests/lda+U-noU.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 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 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) EXX-fraction = 0.00 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/giannozz/espresso/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/giannozz/espresso/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/giannozz/espresso/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 0.0000 0.0000 0.0000 0.0000 Fe2 2 0.0000 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= 8 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 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000 k( 7) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000 k( 8) = ( -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) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 780, 20) Atomic wavefunctions 0.24 Mb ( 780, 20) NL pseudopotentials 0.62 Mb ( 780, 52) Each V/rho on FFT grid 3.81 Mb ( 125000, 2) Each G-vector array 0.13 Mb ( 17255) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 780, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 52, 20) Arrays for rho mixing 15.26 Mb ( 125000, 8) 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) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 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 = 12.0000000 --- 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 4.1 secs per-process dynamical memory: 40.6 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) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.96671 1.45673 6.42344 spin 1 eigenvalues: 0.987 0.987 0.997 0.997 0.998 eigenvectors: 0.321 0.597 0.031 0.052 0.000 0.009 0.046 0.601 0.011 0.333 0.054 0.001 0.089 0.523 0.333 0.597 0.321 0.052 0.031 0.000 0.019 0.036 0.228 0.384 0.333 occupations: 0.988 0.001 0.001 0.000 0.002 0.001 0.997 0.001 0.002 -0.001 0.001 0.001 0.997 -0.002 -0.001 0.000 0.002 -0.002 0.988 0.000 0.002 -0.001 -0.001 0.000 0.997 spin 2 eigenvalues: 0.200 0.200 0.335 0.335 0.387 eigenvectors: 0.194 0.801 0.005 0.000 0.000 0.001 0.002 0.114 0.549 0.333 0.003 0.000 0.224 0.439 0.333 0.801 0.194 0.000 0.005 0.000 0.001 0.003 0.657 0.006 0.333 occupations: 0.201 -0.004 -0.004 0.000 -0.008 -0.004 0.352 0.017 -0.007 -0.017 -0.004 0.017 0.352 0.007 -0.017 0.000 -0.007 0.007 0.201 0.000 -0.008 -0.017 -0.017 0.000 0.352 atomic mag. moment = 3.509985 atom 4 Tr[ns(na)] (up, down, total) = 1.45701 4.96653 6.42354 spin 1 eigenvalues: 0.200 0.200 0.335 0.335 0.387 eigenvectors: 0.125 0.869 0.005 0.000 0.000 0.001 0.002 0.163 0.500 0.333 0.003 0.000 0.169 0.494 0.333 0.869 0.125 0.000 0.005 0.000 0.000 0.003 0.663 0.000 0.333 occupations: 0.201 -0.004 -0.004 0.000 -0.008 -0.004 0.352 0.017 -0.007 -0.017 -0.004 0.017 0.352 0.007 -0.017 0.000 -0.007 0.007 0.201 0.000 -0.008 -0.017 -0.017 0.000 0.352 spin 2 eigenvalues: 0.987 0.987 0.997 0.997 0.998 eigenvectors: 0.278 0.641 0.025 0.056 0.000 0.011 0.043 0.610 0.003 0.333 0.054 0.000 0.121 0.492 0.333 0.641 0.278 0.056 0.025 0.000 0.016 0.038 0.188 0.424 0.333 occupations: 0.988 0.001 0.001 0.000 0.002 0.001 0.997 0.001 0.002 -0.001 0.001 0.001 0.997 -0.002 -0.001 0.000 0.002 -0.002 0.988 0.000 0.002 -0.001 -0.001 0.000 0.997 atomic mag. moment = -3.509523 N of occupied +U levels = 12.8469803 --- exit write_ns --- Magnetic moment per site: atom: 1 charge: 5.7541 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.7541 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.7332 magn: 3.0953 constr: 0.0000 atom: 4 charge: 5.7330 magn: -3.0952 constr: 0.0000 total cpu time spent up to now is 5.3 secs total energy = -174.40657174 Ry Harris-Foulkes estimate = -175.24220324 Ry estimated scf accuracy < 1.85501351 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.81 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-03, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 5.7305 magn: -0.0002 constr: 0.0000 atom: 2 charge: 5.7305 magn: -0.0002 constr: 0.0000 atom: 3 charge: 5.7521 magn: 3.1081 constr: 0.0000 atom: 4 charge: 5.7530 magn: -3.1066 constr: 0.0000 total cpu time spent up to now is 6.4 secs total energy = -174.79966555 Ry Harris-Foulkes estimate = -174.82972373 Ry estimated scf accuracy < 0.11307297 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.80 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 5.8100 magn: 0.0001 constr: 0.0000 atom: 2 charge: 5.8100 magn: 0.0001 constr: 0.0000 atom: 3 charge: 5.7092 magn: 3.2194 constr: 0.0000 atom: 4 charge: 5.6941 magn: -3.2327 constr: 0.0000 total cpu time spent up to now is 7.5 secs total energy = -174.82183181 Ry Harris-Foulkes estimate = -174.81950450 Ry estimated scf accuracy < 0.01949884 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 7.04 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-05, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 5.8156 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8156 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.6957 magn: 3.2395 constr: 0.0000 atom: 4 charge: 5.7020 magn: -3.2334 constr: 0.0000 total cpu time spent up to now is 8.6 secs total energy = -174.82053471 Ry Harris-Foulkes estimate = -174.82655002 Ry estimated scf accuracy < 0.07598372 Ry total magnetization = 0.45 Bohr mag/cell absolute magnetization = 7.04 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-05, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8122 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8122 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.7054 magn: 3.2438 constr: 0.0000 atom: 4 charge: 5.7051 magn: -3.2449 constr: 0.0000 total cpu time spent up to now is 9.6 secs total energy = -174.82361011 Ry Harris-Foulkes estimate = -174.82487248 Ry estimated scf accuracy < 0.01660723 Ry total magnetization = -0.21 Bohr mag/cell absolute magnetization = 7.05 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8187 magn: -0.0001 constr: 0.0000 atom: 2 charge: 5.8187 magn: -0.0001 constr: 0.0000 atom: 3 charge: 5.7024 magn: 3.2662 constr: 0.0000 atom: 4 charge: 5.7028 magn: -3.2658 constr: 0.0000 total cpu time spent up to now is 10.6 secs total energy = -174.82453028 Ry Harris-Foulkes estimate = -174.82438221 Ry estimated scf accuracy < 0.00045167 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 7.07 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.8 Magnetic moment per site: atom: 1 charge: 5.8170 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8170 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.7015 magn: 3.2760 constr: 0.0000 atom: 4 charge: 5.7012 magn: -3.2763 constr: 0.0000 total cpu time spent up to now is 11.8 secs total energy = -174.82463916 Ry Harris-Foulkes estimate = -174.82462430 Ry estimated scf accuracy < 0.00006089 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 7.08 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 5.8160 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8160 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.7019 magn: 3.2779 constr: 0.0000 atom: 4 charge: 5.7019 magn: -3.2778 constr: 0.0000 total cpu time spent up to now is 13.0 secs total energy = -174.82465390 Ry Harris-Foulkes estimate = -174.82465845 Ry estimated scf accuracy < 0.00007695 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 7.09 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 5.8164 magn: 0.0000 constr: 0.0000 atom: 2 charge: 5.8164 magn: 0.0000 constr: 0.0000 atom: 3 charge: 5.7019 magn: 3.2791 constr: 0.0000 atom: 4 charge: 5.7017 magn: -3.2793 constr: 0.0000 total cpu time spent up to now is 14.0 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 0.00000001 alpha( 2) = 0.00000000 U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 3 Tr[ns(na)] (up, down, total) = 4.97023 1.96875 6.93898 spin 1 eigenvalues: 0.986 0.986 0.999 0.999 1.000 eigenvectors: 0.189 0.791 0.010 0.010 0.000 0.004 0.009 0.613 0.040 0.333 0.013 0.000 0.048 0.605 0.333 0.791 0.189 0.010 0.010 0.000 0.003 0.011 0.319 0.334 0.333 occupations: 0.986 0.001 0.001 0.000 0.002 0.001 0.999 0.000 0.001 0.000 0.001 0.000 0.999 -0.001 0.000 0.000 0.001 -0.001 0.986 0.000 0.002 0.000 0.000 0.000 0.999 spin 2 eigenvalues: 0.330 0.330 0.431 0.439 0.439 eigenvectors: 0.020 0.846 0.000 0.093 0.042 0.078 0.012 0.333 0.003 0.575 0.055 0.035 0.333 0.465 0.112 0.846 0.020 0.000 0.042 0.093 0.002 0.087 0.333 0.398 0.179 occupations: 0.345 -0.015 -0.015 0.000 -0.030 -0.015 0.427 0.002 -0.026 -0.002 -0.015 0.002 0.427 0.026 -0.002 0.000 -0.026 0.026 0.345 0.000 -0.030 -0.002 -0.002 0.000 0.427 atomic mag. moment = 3.001488 atom 4 Tr[ns(na)] (up, down, total) = 1.96849 4.97023 6.93873 spin 1 eigenvalues: 0.330 0.330 0.431 0.439 0.439 eigenvectors: 0.086 0.779 0.000 0.098 0.036 0.086 0.004 0.333 0.000 0.577 0.039 0.050 0.333 0.443 0.134 0.779 0.086 0.000 0.036 0.098 0.009 0.081 0.333 0.422 0.155 occupations: 0.345 -0.015 -0.015 0.000 -0.030 -0.015 0.426 0.002 -0.026 -0.002 -0.015 0.002 0.426 0.026 -0.002 0.000 -0.026 0.026 0.345 0.000 -0.030 -0.002 -0.002 0.000 0.426 spin 2 eigenvalues: 0.986 0.986 1.000 1.000 1.000 eigenvectors: 0.209 0.770 0.012 0.008 0.000 0.004 0.010 0.570 0.083 0.333 0.013 0.000 0.016 0.637 0.333 0.770 0.209 0.008 0.012 0.000 0.003 0.011 0.393 0.260 0.333 occupations: 0.986 0.001 0.001 0.000 0.002 0.001 0.999 0.000 0.001 0.000 0.001 0.000 0.999 -0.001 0.000 0.000 0.001 -0.001 0.986 0.000 0.002 0.000 0.000 0.000 0.999 atomic mag. moment = -3.001738 N of occupied +U levels = 13.8777079 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5985 7.5985 7.7789 7.7789 8.0645 8.9388 8.9388 11.0564 11.0564 11.2568 11.5022 12.8926 12.8926 15.3687 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7720 -7.7526 3.6502 3.9122 4.7743 5.3275 5.3830 6.0694 7.7221 8.2487 8.6482 9.6399 9.8405 10.4286 11.7000 11.8240 12.6006 12.6274 17.2950 17.6034 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7632 -7.7516 2.7891 4.0514 5.1677 5.1901 6.4310 6.4436 7.1586 8.2371 8.5577 9.3830 9.6069 10.7260 11.7102 11.8177 13.0234 13.0936 15.3293 16.7014 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4157 -8.3818 4.4370 4.8295 5.5353 5.5353 6.5033 6.5033 7.8494 7.8494 8.2979 9.9325 9.9325 10.9592 10.9720 10.9720 12.4952 12.4952 13.9938 14.2623 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9542 -7.7480 2.7536 5.1275 5.1275 7.5751 7.5984 7.5984 7.7789 7.7789 8.0650 8.9390 8.9390 11.0563 11.0563 11.2567 11.5021 12.8924 12.8924 15.3687 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7720 -7.7526 3.6501 3.9123 4.7743 5.3275 5.3831 6.0693 7.7224 8.2487 8.6484 9.6401 9.8408 10.4285 11.6999 11.8239 12.6004 12.6272 17.2951 17.6032 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7632 -7.7516 2.7891 4.0514 5.1678 5.1901 6.4310 6.4436 7.1588 8.2371 8.5580 9.3832 9.6070 10.7259 11.7101 11.8175 13.0232 13.0934 15.3293 16.7014 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4158 -8.3817 4.4369 4.8296 5.5352 5.5352 6.5034 6.5034 7.8495 7.8495 8.2984 9.9326 9.9326 10.9590 10.9719 10.9719 12.4950 12.4950 13.9935 14.2627 the Fermi energy is 10.9763 ev ! total energy = -174.82465698 Ry Harris-Foulkes estimate = -174.82465696 Ry estimated scf accuracy < 0.00000084 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56010501 Ry hartree contribution = 27.86327621 Ry xc contribution = -65.73556056 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = -0.00318230 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.09 Bohr mag/cell convergence has been achieved in 9 iterations Writing output data file pwscf.save init_run : 4.05s CPU 4.06s WALL ( 1 calls) electrons : 9.86s CPU 9.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.24s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 4.85s CPU 4.85s WALL ( 9 calls) sum_band : 3.05s CPU 3.07s WALL ( 9 calls) v_of_rho : 0.43s CPU 0.42s WALL ( 10 calls) newd : 1.40s CPU 1.42s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 160 calls) cegterg : 4.53s CPU 4.54s WALL ( 72 calls) Called by *egterg: h_psi : 3.85s CPU 3.84s WALL ( 231 calls) s_psi : 0.16s CPU 0.14s WALL ( 239 calls) g_psi : 0.05s CPU 0.06s WALL ( 151 calls) cdiaghg : 0.22s CPU 0.22s WALL ( 223 calls) Called by h_psi: add_vuspsi : 0.17s CPU 0.15s WALL ( 231 calls) vhpsi : 0.09s CPU 0.10s WALL ( 231 calls) General routines calbec : 0.34s CPU 0.32s WALL ( 614 calls) fft : 0.35s CPU 0.35s WALL ( 160 calls) ffts : 0.02s CPU 0.03s WALL ( 38 calls) fftw : 3.03s CPU 3.06s WALL ( 8220 calls) interpolate : 0.16s CPU 0.16s WALL ( 38 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) Hubbard U routines new_ns : 0.03s CPU 0.04s WALL ( 9 calls) vhpsi : 0.09s CPU 0.10s WALL ( 231 calls) PWSCF : 14.03s CPU 14.13s WALL This run was terminated on: 12:46:35 21Apr2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=