Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:30:38 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 0.316044 0.000000 Fe2 2 0.316044 0.000000 6 Sym.Ops. (no 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) = ( 0.1000000 0.1000000 0.1000000 ) 4 Fe2 tau( 4) = ( 0.9000000 0.9000000 0.9000000 ) 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= -0.000006 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) = 4.3000 U( 3) = 4.3000 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 = 2.5 enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 6.3949106 atom 3 spin 1 eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874 eigenvectors 1 0.1561176 0.5587404 0.2235460 0.0386209 0.7822864 2 -0.0386209 0.5807176 -0.7742422 0.1561176 -0.1935246 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.5776563 -0.0537810 0.1306346 0.8002805 0.0768536 5 -0.8002805 0.1197934 -0.0133210 -0.5776563 0.1064724 occupations 0.975 -0.003 -0.003 0.000 -0.005 -0.003 0.944 0.007 -0.004 -0.007 -0.003 0.007 0.944 0.004 -0.007 0.000 -0.004 0.004 0.975 0.000 -0.005 -0.007 -0.007 0.000 0.944 atom 3 spin 2 eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349 eigenvectors 1 -0.7212166 -0.0478823 0.2740347 0.5927174 0.2261524 2 0.5927174 -0.2887832 0.1029243 0.7212166 -0.1858588 3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 4 0.2269664 0.7522492 -0.2697076 0.2775228 0.4825416 5 0.2775228 -0.1228798 0.7129068 -0.2269664 0.5900270 occupations 0.215 0.040 0.040 0.000 0.081 0.040 0.394 -0.040 0.070 0.040 0.040 -0.040 0.394 -0.070 0.040 0.000 0.070 -0.070 0.215 0.000 0.081 0.040 0.040 0.000 0.394 atom 4 Tr[ns(na)]= 6.3949106 atom 4 spin 1 eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349 eigenvectors 1 0.6643329 0.0739430 -0.2822584 -0.6558423 -0.2083154 2 0.6558423 -0.2832329 0.0775799 0.6643329 -0.2056530 3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503 4 -0.2669909 -0.7243584 0.1567226 -0.2392666 -0.5676357 5 0.2392666 -0.2372408 0.7459331 -0.2669909 0.5086924 occupations 0.215 0.040 0.040 0.000 0.081 0.040 0.394 -0.040 0.070 0.040 0.040 -0.040 0.394 -0.070 0.040 0.000 0.070 -0.070 0.215 0.000 0.081 0.040 0.040 0.000 0.394 atom 4 spin 2 eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874 eigenvectors 1 0.1587773 0.5087882 0.2868257 0.0255744 0.7956138 2 -0.0255744 0.6249467 -0.7530968 0.1587773 -0.1281501 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.6407468 -0.0438737 0.1291211 0.7507192 0.0852474 5 -0.7507192 0.1237657 -0.0238871 -0.6407468 0.0998786 occupations 0.975 -0.003 -0.003 0.000 -0.005 -0.003 0.944 0.007 -0.004 -0.007 -0.003 0.007 0.944 0.004 -0.007 0.000 -0.004 0.004 0.975 0.000 -0.005 -0.007 -0.007 0.000 0.944 nsum = 12.7898212 exit write_ns total cpu time spent up to now is 3.91 secs total energy = -173.00617730 Ry Harris-Foulkes estimate = -174.32384470 Ry estimated scf accuracy < 2.94572605 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.80 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.18 secs total energy = -172.46436603 Ry Harris-Foulkes estimate = -174.58514605 Ry estimated scf accuracy < 14.55420212 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.93 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 6.46 secs total energy = -173.86001251 Ry Harris-Foulkes estimate = -173.95907553 Ry estimated scf accuracy < 0.99382620 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 6.05 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7.70 secs total energy = -173.77255150 Ry Harris-Foulkes estimate = -173.87912431 Ry estimated scf accuracy < 0.45302226 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.82 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.8 total cpu time spent up to now is 8.96 secs total energy = -173.93946081 Ry Harris-Foulkes estimate = -174.10067855 Ry estimated scf accuracy < 5.71092426 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.75 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 10.20 secs total energy = -173.96486855 Ry Harris-Foulkes estimate = -173.96940675 Ry estimated scf accuracy < 2.16341175 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.19 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11.43 secs total energy = -173.91995476 Ry Harris-Foulkes estimate = -173.96682123 Ry estimated scf accuracy < 1.90519977 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.20 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12.67 secs total energy = -173.91711823 Ry Harris-Foulkes estimate = -173.93441900 Ry estimated scf accuracy < 0.57432529 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.36 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 13.91 secs total energy = -173.91795188 Ry Harris-Foulkes estimate = -173.92192270 Ry estimated scf accuracy < 0.16960869 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.47 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.16 secs total energy = -173.92046958 Ry Harris-Foulkes estimate = -173.91896318 Ry estimated scf accuracy < 0.07163831 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.49 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.40 secs total energy = -173.91682612 Ry Harris-Foulkes estimate = -173.92071382 Ry estimated scf accuracy < 0.08899755 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.42 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.64 secs total energy = -173.91799828 Ry Harris-Foulkes estimate = -173.91886874 Ry estimated scf accuracy < 0.01047021 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.39 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 1.8 total cpu time spent up to now is 18.90 secs total energy = -173.91866357 Ry Harris-Foulkes estimate = -173.91882697 Ry estimated scf accuracy < 0.00711596 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.46 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 20.14 secs total energy = -173.91877957 Ry Harris-Foulkes estimate = -173.91875761 Ry estimated scf accuracy < 0.00088837 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.42 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 21.38 secs total energy = -173.91888764 Ry Harris-Foulkes estimate = -173.91884810 Ry estimated scf accuracy < 0.00007587 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.38 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22.79 secs total energy = -173.91893964 Ry Harris-Foulkes estimate = -173.91891421 Ry estimated scf accuracy < 0.00005814 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.38 Bohr mag/cell iteration # 17 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.02 secs total energy = -173.91894151 Ry Harris-Foulkes estimate = -173.91895868 Ry estimated scf accuracy < 0.00054441 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell iteration # 18 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.29 secs total energy = -173.91897959 Ry Harris-Foulkes estimate = -173.91898230 Ry estimated scf accuracy < 0.00013136 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell iteration # 19 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.52 secs total energy = -173.91898290 Ry Harris-Foulkes estimate = -173.91898249 Ry estimated scf accuracy < 0.00001722 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell iteration # 20 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 1.1 total cpu time spent up to now is 27.77 secs total energy = -173.91898764 Ry Harris-Foulkes estimate = -173.91899029 Ry estimated scf accuracy < 0.00003370 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell iteration # 21 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29.02 secs total energy = -173.91898983 Ry Harris-Foulkes estimate = -173.91898958 Ry estimated scf accuracy < 0.00000383 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell iteration # 22 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 2.1 92 -2.000000 -2.000000 -2.000000 0.591443E-03 -0.228881E-03 93 2.000000 -2.000000 -2.000000 0.522890E-02 0.144969E-02 94 -2.000000 2.000000 -2.000000 0.522890E-02 0.144969E-02 95 -2.000000 -2.000000 2.000000 0.522890E-02 0.144969E-02 96 2.000000 2.000000 -2.000000 0.522890E-02 -0.144969E-02 97 2.000000 -2.000000 2.000000 0.522890E-02 -0.144969E-02 98 -2.000000 2.000000 2.000000 0.522890E-02 -0.144969E-02 99 2.000000 2.000000 2.000000 0.591443E-03 0.228881E-03 total cpu time spent up to now is 30.27 secs End of self-consistent calculation enter write_ns U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 3 Tr[ns(na)]= 7.4063043 atom 3 spin 1 eigenvalues: 0.8883700 0.8883700 0.9300350 0.9741636 0.9741636 eigenvectors 1 -0.2302003 -0.6320408 -0.0951775 -0.0981170 -0.7272183 2 0.0981170 -0.4748105 0.7847687 -0.2302003 0.3099582 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.5858747 -0.0790517 0.2026904 0.7707994 0.1236387 5 -0.7707994 0.1884062 -0.0257423 -0.5858747 0.1626639 occupations 0.969 -0.008 -0.008 0.000 -0.017 -0.008 0.906 0.012 -0.015 -0.012 -0.008 0.012 0.906 0.015 -0.012 0.000 -0.015 0.015 0.969 0.000 -0.017 -0.012 -0.012 0.000 0.906 atom 3 spin 2 eigenvalues: 0.2809897 0.2809897 0.7296902 0.7297663 0.7297663 eigenvectors 1 0.6642275 0.0542951 -0.1810417 -0.7120485 -0.1267467 2 0.7120485 -0.1777017 0.0418299 0.6642275 -0.1358718 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.1958256 -0.6928626 0.0087012 -0.1159358 -0.6841614 5 0.1159358 -0.3899772 0.7950252 -0.1958256 0.4050481 occupations 0.304 0.041 0.041 0.000 0.081 0.041 0.714 0.008 0.070 -0.008 0.041 0.008 0.714 -0.070 -0.008 0.000 0.070 -0.070 0.304 0.000 0.081 -0.008 -0.008 0.000 0.714 atom 4 Tr[ns(na)]= 7.4062810 atom 4 spin 1 eigenvalues: 0.2809867 0.2809867 0.7296910 0.7297571 0.7297571 eigenvectors 1 -0.8253214 -0.0066554 0.1641438 0.5167732 0.1574884 2 -0.5167732 0.1856945 -0.0870834 -0.8253214 0.0986110 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.1800627 -0.7356074 0.1065257 -0.1391672 -0.6290818 5 0.1391672 -0.3016979 0.7879037 -0.1800627 0.4862058 occupations 0.304 0.041 0.041 0.000 0.081 0.041 0.714 0.008 0.070 -0.008 0.041 0.008 0.714 -0.070 -0.008 0.000 0.070 -0.070 0.304 0.000 0.081 -0.008 -0.008 0.000 0.714 atom 4 spin 2 eigenvalues: 0.8883707 0.8883707 0.9300334 0.9741639 0.9741639 eigenvectors 1 -0.2255923 -0.6526499 -0.0599691 -0.1083246 -0.7126189 2 0.1083246 -0.4460539 0.7882383 -0.2255923 0.3421844 3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503 4 -0.5773569 -0.0811242 0.2029727 0.7771955 0.1218485 5 -0.7771955 0.1875356 -0.0235121 -0.5773569 0.1640235 occupations 0.969 -0.008 -0.008 0.000 -0.017 -0.008 0.906 0.012 -0.015 -0.012 -0.008 0.012 0.906 0.015 -0.012 0.000 -0.015 0.015 0.969 0.000 -0.017 -0.012 -0.012 0.000 0.906 nsum = 14.8125853 exit write_ns ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5193 7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292 11.1747 12.1062 12.1062 17.5276 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140 5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327 10.8922 11.5357 17.0443 17.3998 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572 5.0058 6.2581 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976 10.9537 11.6527 15.6543 16.6280 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388 7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378 12.0806 12.0806 13.0995 14.1959 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev): -13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5194 7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292 11.1747 12.1062 12.1062 17.5276 k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev): -13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140 5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327 10.8921 11.5356 17.0443 17.3998 k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev): -13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572 5.0058 6.2582 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976 10.9536 11.6526 15.6543 16.6280 k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev): -13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388 7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378 12.0806 12.0806 13.0995 14.1959 the Fermi energy is 9.4380 ev ! total energy = -173.91899188 Ry Harris-Foulkes estimate = -173.91899200 Ry estimated scf accuracy < 0.00000052 Ry The total energy is the sum of the following terms: one-electron contribution = -41.23776895 Ry hartree contribution = 47.34975518 Ry xc contribution = -66.06617324 Ry ewald contribution = -114.37446642 Ry Hubbard energy = 0.41385169 Ry smearing contrib. (-TS) = -0.00419014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.37 Bohr mag/cell convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000541 -0.00000541 -0.00000541 atom 2 type 1 force = -0.00000596 -0.00000596 -0.00000596 atom 3 type 2 force = -0.22229675 -0.22229675 -0.22229675 atom 4 type 3 force = 0.22230812 0.22230812 0.22230812 Total force = 0.544528 Total SCF correction = 0.000411 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 362.42 0.00246371 -0.00139082 -0.00139082 362.42 -204.60 -204.60 -0.00139082 0.00246371 -0.00139082 -204.60 362.42 -204.60 -0.00139082 -0.00139082 0.00246371 -204.60 -204.60 362.42 Writing output data file pwscf.save PWSCF : 33.72s CPU time, 34.29s wall time init_run : 2.45s CPU electrons : 27.73s CPU forces : 0.58s CPU stress : 2.79s CPU Called by init_run: wfcinit : 0.30s CPU potinit : 0.09s CPU Called by electrons: c_bands : 13.89s CPU ( 22 calls, 0.631 s avg) sum_band : 8.51s CPU ( 22 calls, 0.387 s avg) v_of_rho : 0.97s CPU ( 23 calls, 0.042 s avg) newd : 3.32s CPU ( 23 calls, 0.144 s avg) mix_rho : 0.43s CPU ( 22 calls, 0.019 s avg) Called by c_bands: init_us_2 : 0.37s CPU ( 464 calls, 0.001 s avg) cegterg : 13.22s CPU ( 176 calls, 0.075 s avg) Called by *egterg: h_psi : 11.89s CPU ( 432 calls, 0.028 s avg) s_psi : 0.35s CPU ( 520 calls, 0.001 s avg) g_psi : 0.11s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.32s CPU ( 424 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.30s CPU ( 432 calls, 0.001 s avg) General routines calbec : 0.75s CPU ( 1296 calls, 0.001 s avg) cft3 : 1.09s CPU ( 347 calls, 0.003 s avg) cft3s : 11.26s CPU ( 18386 calls, 0.001 s avg) interpolate : 0.48s CPU ( 90 calls, 0.005 s avg) davcio : 0.01s CPU ( 1344 calls, 0.000 s avg)