Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:31:57 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... 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 bravais-lattice index = 0 lattice parameter (a_0) = 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 (1100) 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 a_0) 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/a_0) 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 O.pz-rrkjus.UPF 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 Fe.pz-nd-rrkjus.UPF 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 Fe.pz-nd-rrkjus.UPF 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 LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Fe1 2 0.000000 0.000000 Fe2 2 0.000000 0.000000 12 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 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 broad. (Ry)= 0.0100 ngauss = 0 cart. coord. in units 2pi/a_0 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 G cutoff = 407.7738 ( 17255 G-vectors) FFT grid: ( 50, 50, 50) G cutoff = 203.8869 ( 6111 G-vectors) smooth grid: ( 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 Parameters of the lda+U calculation: Number of iteration with fixed ns = 0 Starting ns and Hubbard U : enter write_ns U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.0000000 atom 3 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 3 spin 2 eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 4 Tr[ns(na)]= 6.0000000 atom 4 spin 1 eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 atom 4 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 nsum = 12.0000000 exit write_ns Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 20 atomic wfcs total cpu time spent up to now is 2.54 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 enter write_ns U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.4251862 atom 3 spin 1 eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445 eigenvectors 1 0.7160232 0.0476509 -0.2262324 -0.6340093 -0.1785815 2 0.6340093 -0.2337194 0.0755928 0.7160232 -0.1581266 3 0.2667253 0.6323360 0.0806215 0.1191665 0.7129575 4 -0.1191665 0.4581731 -0.7767055 0.2667253 -0.3185325 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 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 atom 3 spin 2 eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349 eigenvectors 1 -0.9116041 -0.0061719 -0.0472838 0.4047798 -0.0534557 2 -0.4047798 -0.0581620 0.0344260 -0.9116041 -0.0237359 3 -0.0669611 0.1300899 0.6311891 0.0254473 0.7612789 4 0.0254473 -0.8039418 0.5146320 0.0669611 -0.2893098 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.201 -0.004 -0.004 0.000 -0.008 -0.004 0.353 0.020 -0.007 -0.020 -0.004 0.020 0.353 0.007 -0.020 0.000 -0.007 0.007 0.201 0.000 -0.008 -0.020 -0.020 0.000 0.353 atom 4 Tr[ns(na)]= 6.4251862 atom 4 spin 1 eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349 eigenvectors 1 -0.7487471 0.0115117 -0.0554176 0.6589737 -0.0439059 2 -0.6589737 -0.0573444 0.0187028 -0.7487471 -0.0386417 3 -0.0687950 0.1944920 0.5876365 0.0199651 0.7821284 4 0.0199651 -0.7908341 0.5638521 0.0687950 -0.2269821 5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 occupations 0.201 -0.004 -0.004 0.000 -0.008 -0.004 0.353 0.020 -0.007 -0.020 -0.004 0.020 0.353 0.007 -0.020 0.000 -0.007 0.007 0.201 0.000 -0.008 -0.020 -0.020 0.000 0.353 atom 4 spin 2 eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445 eigenvectors 1 0.7390774 0.0389373 -0.2232686 -0.6069774 -0.1843313 2 -0.6069774 0.2353279 -0.0839433 -0.7390774 0.1513846 3 0.2582431 0.6613050 0.0289796 0.1365779 0.6902846 4 -0.1365779 0.4152674 -0.7803406 0.2582431 -0.3650733 5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 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 nsum = 12.8503725 exit write_ns total cpu time spent up to now is 3.89 secs total energy = -174.41116749 Ry Harris-Foulkes estimate = -175.24062365 Ry estimated scf accuracy < 1.83907829 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.80 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.21 secs total energy = -174.80132266 Ry Harris-Foulkes estimate = -174.82982858 Ry estimated scf accuracy < 0.10915999 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.81 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.53 secs total energy = -174.82215071 Ry Harris-Foulkes estimate = -174.81940173 Ry estimated scf accuracy < 0.01925761 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.04 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-05, avg # of iterations = 1.8 total cpu time spent up to now is 7.80 secs total energy = -174.82396919 Ry Harris-Foulkes estimate = -174.82416263 Ry estimated scf accuracy < 0.00166244 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.05 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 3.0 total cpu time spent up to now is 9.25 secs total energy = -174.82455754 Ry Harris-Foulkes estimate = -174.82440517 Ry estimated scf accuracy < 0.00042492 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.08 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.58 secs total energy = -174.82463767 Ry Harris-Foulkes estimate = -174.82463510 Ry estimated scf accuracy < 0.00003442 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.08 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.2 total cpu time spent up to now is 12.10 secs total energy = -174.82465009 Ry Harris-Foulkes estimate = -174.82465934 Ry estimated scf accuracy < 0.00003428 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.09 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.5 total cpu time spent up to now is 13.48 secs total energy = -174.82465720 Ry Harris-Foulkes estimate = -174.82465702 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 7.09 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 3.8 92 -2.000000 -2.000000 -2.000000 0.758415E-02 -0.313870E-18 93 2.000000 -2.000000 -2.000000 0.781405E-02 -0.438698E-18 94 -2.000000 2.000000 -2.000000 0.781405E-02 -0.473527E-18 95 -2.000000 -2.000000 2.000000 0.781405E-02 -0.188786E-18 96 2.000000 2.000000 -2.000000 0.781405E-02 -0.458337E-18 97 2.000000 -2.000000 2.000000 0.781405E-02 -0.418968E-18 98 -2.000000 2.000000 2.000000 0.781405E-02 -0.718643E-18 99 2.000000 2.000000 2.000000 0.758415E-02 -0.552166E-18 total cpu time spent up to now is 14.93 secs End of self-consistent calculation enter write_ns U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.9390168 atom 3 spin 1 eigenvalues: 0.9856390 0.9856390 0.9995005 0.9995005 0.9999704 eigenvectors 1 -0.6407243 -0.0391554 0.1144972 0.7544225 0.0753418 2 -0.7544225 0.1096036 -0.0208922 -0.6407243 0.0887114 3 -0.1399087 -0.5305933 -0.2626176 -0.0272892 -0.7932109 4 -0.0272892 0.6095829 -0.7642987 0.1399087 -0.1547159 5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 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 atom 3 spin 2 eigenvalues: 0.3300340 0.3300340 0.4304691 0.4391151 0.4391151 eigenvectors 1 -0.8440906 -0.2443434 -0.0264451 -0.3921500 -0.2707885 2 0.3921500 -0.1716079 0.2974115 -0.8440906 0.1258037 3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 4 0.2994823 0.0664993 -0.6888552 -0.2098566 -0.6223559 5 -0.2098566 0.7570281 -0.3209240 -0.2994823 0.4361041 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 atom 4 Tr[ns(na)]= 6.9389177 atom 4 spin 1 eigenvalues: 0.3300296 0.3300296 0.4304519 0.4390792 0.4390792 eigenvectors 1 -0.4003047 -0.2976921 0.1692533 -0.8402335 -0.1284388 2 -0.8402335 -0.0235643 -0.2460268 0.4003047 -0.2695911 3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 4 0.2829048 0.1231874 -0.7110063 -0.2317945 -0.5878189 5 0.2317945 -0.7498771 0.2682552 0.2829048 -0.4816219 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 atom 4 spin 2 eigenvalues: 0.9856384 0.9856384 0.9995006 0.9995006 0.9999703 eigenvectors 1 0.7736560 0.0173821 -0.1083529 -0.6173639 -0.0909708 2 -0.6173639 0.1150796 -0.0424865 -0.7736560 0.0725931 3 0.1334518 0.6242442 0.1323780 0.0500878 0.7566222 4 -0.0500878 0.5132645 -0.7972436 0.1334518 -0.2839791 5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 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 nsum = 13.8779346 exit write_ns ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999 7.7780 7.7780 8.0649 8.9386 8.9386 11.0567 11.0567 11.2577 11.5025 12.8933 12.8933 15.3690 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3836 6.0705 7.7222 8.2472 8.6477 9.6396 9.8407 10.4291 11.7001 11.8247 12.6014 12.6283 17.2954 17.6038 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448 7.1583 8.2356 8.5573 9.3831 9.6067 10.7263 11.7104 11.8184 13.0243 13.0945 15.3293 16.7013 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4145 -8.3805 4.4377 4.8298 5.5354 5.5354 6.5044 6.5044 7.8486 7.8486 8.2986 9.9326 9.9326 10.9601 10.9723 10.9723 12.4960 12.4960 13.9941 14.2632 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999 7.7781 7.7781 8.0650 8.9386 8.9386 11.0567 11.0567 11.2577 11.5025 12.8933 12.8933 15.3690 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705 7.7223 8.2473 8.6477 9.6396 9.8408 10.4290 11.7001 11.8246 12.6014 12.6283 17.2954 17.6038 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448 7.1584 8.2356 8.5574 9.3832 9.6067 10.7263 11.7103 11.8183 13.0243 13.0945 15.3293 16.7013 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044 7.8487 7.8487 8.2987 9.9327 9.9327 10.9600 10.9723 10.9723 12.4959 12.4959 13.9941 14.2632 the Fermi energy is 10.9768 ev ! total energy = -174.82465792 Ry Harris-Foulkes estimate = -174.82465763 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = 0.56214765 Ry hartree contribution = 27.86075171 Ry xc contribution = -65.73507811 Ry ewald contribution = -137.50929535 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = -0.00318382 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 PWSCF : 15.03s CPU time, 15.30s wall time init_run : 2.45s CPU electrons : 12.40s CPU Called by init_run: wfcinit : 0.30s CPU potinit : 0.09s CPU Called by electrons: c_bands : 6.78s CPU ( 9 calls, 0.753 s avg) sum_band : 3.46s CPU ( 9 calls, 0.385 s avg) v_of_rho : 0.42s CPU ( 10 calls, 0.042 s avg) newd : 1.44s CPU ( 10 calls, 0.144 s avg) mix_rho : 0.15s CPU ( 9 calls, 0.017 s avg) Called by c_bands: init_us_2 : 0.13s CPU ( 160 calls, 0.001 s avg) cegterg : 6.51s CPU ( 72 calls, 0.090 s avg) Called by *egterg: h_psi : 5.81s CPU ( 276 calls, 0.021 s avg) s_psi : 0.14s CPU ( 284 calls, 0.000 s avg) g_psi : 0.06s CPU ( 196 calls, 0.000 s avg) cdiaghg : 0.28s CPU ( 268 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.15s CPU ( 276 calls, 0.001 s avg) General routines calbec : 0.30s CPU ( 632 calls, 0.000 s avg) cft3 : 0.45s CPU ( 142 calls, 0.003 s avg) cft3s : 5.30s CPU ( 8670 calls, 0.001 s avg) interpolate : 0.20s CPU ( 38 calls, 0.005 s avg) davcio : 0.00s CPU ( 464 calls, 0.000 s avg)