Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:19: 1 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 30 8 1398 945 139 Max 40 31 9 1405 961 145 Sum 2869 2221 625 100949 68681 10177 bravais-lattice index = 14 lattice parameter (alat) = 13.1967 a.u. unit-cell volume = 1625.0988 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.196687 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 100949 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 68681 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 236, 116) NL pseudopotentials 0.86 Mb ( 118, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1399) G-vector shells 0.00 Mb ( 529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 236, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.69 Mb ( 476, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.99653, renormalised to 96.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -534.71269603 Ry Harris-Foulkes estimate = -535.07118255 Ry estimated scf accuracy < 0.54060778 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.9 secs total energy = -532.86252293 Ry Harris-Foulkes estimate = -538.99874527 Ry estimated scf accuracy < 73.17085886 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 4.2 total cpu time spent up to now is 44.7 secs total energy = -534.73700782 Ry Harris-Foulkes estimate = -535.24206209 Ry estimated scf accuracy < 2.66672282 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 52.6 secs total energy = -535.01495046 Ry Harris-Foulkes estimate = -535.03725567 Ry estimated scf accuracy < 0.15270799 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.7 total cpu time spent up to now is 58.5 secs total energy = -535.02004890 Ry Harris-Foulkes estimate = -535.02857100 Ry estimated scf accuracy < 0.09628226 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 65.2 secs total energy = -535.00595959 Ry Harris-Foulkes estimate = -535.04959168 Ry estimated scf accuracy < 1.03947486 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.5 total cpu time spent up to now is 71.0 secs total energy = -535.02592611 Ry Harris-Foulkes estimate = -535.02677869 Ry estimated scf accuracy < 0.01694916 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.2 total cpu time spent up to now is 78.1 secs total energy = -535.02709937 Ry Harris-Foulkes estimate = -535.02720565 Ry estimated scf accuracy < 0.00168600 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 5.7 total cpu time spent up to now is 87.3 secs total energy = -535.02753934 Ry Harris-Foulkes estimate = -535.02756651 Ry estimated scf accuracy < 0.00028495 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 1.6 total cpu time spent up to now is 93.2 secs total energy = -535.02754961 Ry Harris-Foulkes estimate = -535.02755724 Ry estimated scf accuracy < 0.00012938 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.2 total cpu time spent up to now is 98.9 secs total energy = -535.02755255 Ry Harris-Foulkes estimate = -535.02755470 Ry estimated scf accuracy < 0.00003696 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.6 total cpu time spent up to now is 105.3 secs total energy = -535.02755485 Ry Harris-Foulkes estimate = -535.02755501 Ry estimated scf accuracy < 0.00000241 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 4.5 total cpu time spent up to now is 115.1 secs total energy = -535.02755566 Ry Harris-Foulkes estimate = -535.02755579 Ry estimated scf accuracy < 0.00000143 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 121.8 secs total energy = -535.02755564 Ry Harris-Foulkes estimate = -535.02755570 Ry estimated scf accuracy < 0.00000031 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.1 total cpu time spent up to now is 128.5 secs total energy = -535.02755568 Ry Harris-Foulkes estimate = -535.02755568 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 3.1 total cpu time spent up to now is 135.5 secs total energy = -535.02755568 Ry Harris-Foulkes estimate = -535.02755569 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 141.5 secs total energy = -535.02755568 Ry Harris-Foulkes estimate = -535.02755568 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 1.1 total cpu time spent up to now is 147.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -6.8010 -6.8010 -5.3935 -5.3935 -5.3079 -5.3079 -5.3025 -5.3025 -5.3025 -5.3025 -5.0309 -5.0309 -5.0254 -5.0254 -5.0254 -5.0254 0.9876 0.9876 1.6779 1.6779 1.6823 1.6823 1.6823 1.6823 1.7438 1.7438 2.3401 2.3401 2.3401 2.3401 3.6233 3.6233 3.6322 3.6322 3.6322 3.6322 3.9498 3.9498 3.9498 3.9498 3.9689 3.9689 4.3213 4.3213 4.3213 4.3213 4.7365 4.7365 4.7460 4.7460 4.7460 4.7460 5.2518 5.2518 5.3022 5.3022 5.3022 5.3022 5.6976 5.6976 5.7153 5.7153 5.7153 5.7153 6.0156 6.0156 6.0156 6.0156 6.4178 6.4178 6.6240 6.6240 6.6240 6.6240 6.7309 6.7309 6.7309 6.7309 6.7826 6.7826 6.9029 6.9029 6.9029 6.9029 7.0426 7.0426 7.0426 7.0426 7.1175 7.1175 7.2271 7.2271 7.2297 7.2297 7.2297 7.2297 7.3452 7.3452 7.4449 7.4449 7.4449 7.4449 8.7569 8.7569 8.7705 8.7705 8.7705 8.7705 9.0635 9.0635 9.0635 9.0635 9.0646 9.0646 9.6054 9.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0749 0.0749 0.0749 0.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 8576 PWs) bands (ev): -6.6312 -6.6312 -5.6089 -5.6089 -5.3313 -5.3313 -5.2753 -5.2753 -5.2715 -5.2715 -5.0857 -5.0857 -5.0742 -5.0742 -5.0713 -5.0713 1.2891 1.2891 1.8756 1.8756 1.8872 1.8872 1.8886 1.8886 2.1120 2.1120 2.5206 2.5206 2.5206 2.5206 3.5122 3.5122 3.6161 3.6161 3.6212 3.6212 3.7068 3.7068 3.8123 3.8123 3.8220 3.8220 4.2767 4.2767 4.2842 4.2842 4.5813 4.5813 4.5865 4.5865 4.6104 4.6104 4.7762 4.7762 4.8090 4.8090 4.9696 4.9696 5.5055 5.5055 5.5365 5.5365 5.5450 5.5450 6.3788 6.3788 6.3913 6.3913 6.4941 6.4941 6.7129 6.7129 6.7228 6.7228 6.7284 6.7284 6.7861 6.7861 6.8216 6.8216 6.8469 6.8469 6.8786 6.8786 7.1006 7.1006 7.1789 7.1789 7.2290 7.2290 7.2451 7.2451 7.3198 7.3198 7.3556 7.3556 7.3828 7.3828 7.4518 7.4518 7.4859 7.4859 8.3168 8.3168 8.4785 8.4785 8.4805 8.4805 8.8498 8.8498 8.8984 8.8984 8.9046 8.9046 9.1106 9.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9829 0.9829 0.8864 0.8864 0.0466 0.0466 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8604 PWs) bands (ev): -6.2222 -6.2222 -6.1146 -6.1146 -5.2571 -5.2571 -5.2148 -5.2148 -5.2096 -5.2096 -5.1864 -5.1864 -5.1497 -5.1497 -5.1479 -5.1479 1.8045 1.8045 1.8738 1.8738 2.1875 2.1875 2.1879 2.1879 2.6871 2.6871 2.7431 2.7431 2.7433 2.7433 3.3158 3.3158 3.4494 3.4494 3.4508 3.4508 3.7310 3.7310 3.7343 3.7343 3.7818 3.7818 3.9121 3.9121 4.0155 4.0155 4.0271 4.0271 4.4422 4.4422 4.4555 4.4555 4.5219 4.5219 4.6194 4.6194 4.6377 4.6377 5.4124 5.4124 5.4197 5.4197 5.6920 5.6920 6.3010 6.3010 6.5027 6.5027 6.5133 6.5133 6.6860 6.6860 6.7038 6.7038 6.7975 6.7975 6.8992 6.8992 6.9162 6.9162 6.9384 6.9384 6.9832 6.9832 7.1789 7.1789 7.2347 7.2347 7.3164 7.3164 7.3363 7.3363 7.3646 7.3646 7.3923 7.3923 7.6743 7.6743 7.7003 7.7003 7.7063 7.7063 8.0121 8.0121 8.0286 8.0286 8.0362 8.0362 8.5040 8.5040 8.6365 8.6365 8.7436 8.7436 8.7499 8.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9958 0.9958 0.9674 0.9674 0.7952 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8576 PWs) bands (ev): -6.6312 -6.6312 -5.6089 -5.6089 -5.3313 -5.3313 -5.2753 -5.2753 -5.2715 -5.2715 -5.0857 -5.0857 -5.0742 -5.0742 -5.0713 -5.0713 1.2891 1.2891 1.8756 1.8756 1.8872 1.8872 1.8886 1.8886 2.1120 2.1120 2.5206 2.5206 2.5206 2.5206 3.5122 3.5122 3.6161 3.6161 3.6212 3.6212 3.7068 3.7068 3.8123 3.8123 3.8220 3.8220 4.2767 4.2767 4.2842 4.2842 4.5813 4.5813 4.5865 4.5865 4.6104 4.6104 4.7762 4.7762 4.8090 4.8090 4.9696 4.9696 5.5055 5.5055 5.5365 5.5365 5.5450 5.5450 6.3788 6.3788 6.3913 6.3913 6.4941 6.4941 6.7129 6.7129 6.7228 6.7228 6.7284 6.7284 6.7861 6.7861 6.8216 6.8216 6.8469 6.8469 6.8786 6.8786 7.1006 7.1006 7.1789 7.1789 7.2290 7.2290 7.2451 7.2451 7.3198 7.3198 7.3556 7.3556 7.3828 7.3828 7.4518 7.4518 7.4859 7.4859 8.3168 8.3168 8.4785 8.4785 8.4805 8.4805 8.8498 8.8498 8.8984 8.8984 8.9046 8.9046 9.1106 9.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9829 0.9829 0.8864 0.8864 0.0466 0.0466 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8524 PWs) bands (ev): -6.5760 -6.5760 -5.4392 -5.4392 -5.3756 -5.3756 -5.3581 -5.3581 -5.3555 -5.3555 -5.3250 -5.3250 -4.9892 -4.9892 -4.9861 -4.9861 1.4017 1.4017 1.9613 1.9613 2.0243 2.0243 2.0593 2.0593 2.0593 2.0593 2.5779 2.5779 2.6245 2.6245 3.4670 3.4670 3.5663 3.5663 3.5852 3.5852 3.5905 3.5905 3.8474 3.8474 3.8541 3.8541 4.2364 4.2364 4.2960 4.2960 4.4398 4.4398 4.5058 4.5058 4.5066 4.5066 4.7108 4.7108 4.7293 4.7293 5.1305 5.1305 5.1402 5.1402 5.6239 5.6239 5.6265 5.6265 6.1582 6.1582 6.4769 6.4769 6.5958 6.5958 6.6325 6.6325 6.7074 6.7074 6.7554 6.7554 6.7709 6.7709 6.7774 6.7774 6.8119 6.8119 7.0569 7.0569 7.1011 7.1011 7.1560 7.1560 7.1710 7.1710 7.2783 7.2783 7.2829 7.2829 7.3056 7.3056 7.3711 7.3711 7.4300 7.4300 7.7985 7.7985 8.0031 8.0031 8.3752 8.3752 8.3824 8.3824 8.8435 8.8435 8.8828 8.8828 8.8848 8.8848 9.1263 9.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9484 0.9484 0.1949 0.1949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8566 PWs) bands (ev): -6.2210 -6.2210 -5.8622 -5.8622 -5.5718 -5.5718 -5.3891 -5.3891 -5.3399 -5.3399 -5.1293 -5.1293 -5.0249 -5.0249 -5.0186 -5.0186 1.8863 1.8863 2.1216 2.1216 2.3016 2.3016 2.3790 2.3790 2.6455 2.6455 2.8714 2.8714 2.8917 2.8917 3.0646 3.0646 3.3859 3.3859 3.4356 3.4356 3.6373 3.6373 3.6693 3.6693 3.6912 3.6912 3.8460 3.8460 3.8838 3.8838 4.0457 4.0457 4.4706 4.4706 4.4921 4.4921 4.5533 4.5533 4.6338 4.6338 4.9720 4.9720 5.1287 5.1287 5.1777 5.1777 5.5433 5.5433 6.4009 6.4009 6.4529 6.4529 6.5581 6.5581 6.6269 6.6269 6.6766 6.6766 6.7246 6.7246 6.8772 6.8772 6.9078 6.9078 7.0037 7.0037 7.0263 7.0263 7.0585 7.0585 7.1031 7.1031 7.2914 7.2914 7.3153 7.3153 7.3559 7.3559 7.3779 7.3779 7.4974 7.4974 7.5790 7.5790 7.7195 7.7195 7.9506 7.9506 8.0789 8.0789 8.2165 8.2165 8.5144 8.5144 8.6667 8.6667 8.7542 8.7542 8.9173 8.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.9825 0.9825 0.9177 0.9177 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8554 PWs) bands (ev): -6.3671 -6.3671 -5.6975 -5.6975 -5.6698 -5.6698 -5.2660 -5.2660 -5.2240 -5.2240 -5.1464 -5.1464 -5.1365 -5.1365 -4.9969 -4.9969 1.6878 1.6878 2.0419 2.0419 2.1305 2.1305 2.3598 2.3598 2.4768 2.4768 2.7439 2.7439 2.7653 2.7653 3.1722 3.1722 3.4293 3.4293 3.5907 3.5907 3.6027 3.6027 3.6669 3.6669 3.8149 3.8149 3.8402 3.8402 3.9599 3.9599 4.4126 4.4126 4.5253 4.5253 4.5530 4.5530 4.5674 4.5674 4.6449 4.6449 4.8967 4.8967 5.2041 5.2041 5.3113 5.3113 5.4492 5.4492 6.4364 6.4364 6.5722 6.5722 6.6006 6.6006 6.6316 6.6316 6.6441 6.6441 6.6671 6.6671 6.7724 6.7724 6.9131 6.9131 7.0094 7.0094 7.0539 7.0539 7.0827 7.0827 7.1024 7.1024 7.1985 7.1985 7.3012 7.3012 7.3329 7.3329 7.4761 7.4761 7.5003 7.5003 7.6594 7.6594 7.7357 7.7357 7.9503 7.9503 7.9891 7.9891 8.3628 8.3628 8.6518 8.6518 8.6806 8.6806 8.7080 8.7080 8.9800 8.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9967 0.9967 0.0081 0.0081 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8604 PWs) bands (ev): -6.2222 -6.2222 -6.1146 -6.1146 -5.2571 -5.2571 -5.2148 -5.2148 -5.2096 -5.2096 -5.1864 -5.1864 -5.1497 -5.1497 -5.1479 -5.1479 1.8045 1.8045 1.8738 1.8738 2.1875 2.1875 2.1879 2.1879 2.6871 2.6871 2.7431 2.7431 2.7433 2.7433 3.3158 3.3158 3.4494 3.4494 3.4508 3.4508 3.7310 3.7310 3.7343 3.7343 3.7818 3.7818 3.9121 3.9121 4.0155 4.0155 4.0271 4.0271 4.4422 4.4422 4.4555 4.4555 4.5219 4.5219 4.6194 4.6194 4.6377 4.6377 5.4124 5.4124 5.4197 5.4197 5.6920 5.6920 6.3010 6.3010 6.5027 6.5027 6.5133 6.5133 6.6860 6.6860 6.7038 6.7038 6.7975 6.7975 6.8992 6.8992 6.9162 6.9162 6.9384 6.9384 6.9832 6.9832 7.1789 7.1789 7.2347 7.2347 7.3164 7.3164 7.3363 7.3363 7.3646 7.3646 7.3923 7.3923 7.6743 7.6743 7.7003 7.7003 7.7063 7.7063 8.0121 8.0121 8.0286 8.0286 8.0362 8.0362 8.5040 8.5040 8.6365 8.6365 8.7436 8.7436 8.7499 8.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9958 0.9958 0.9674 0.9674 0.7952 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8566 PWs) bands (ev): -6.2210 -6.2210 -5.8622 -5.8622 -5.5718 -5.5718 -5.3891 -5.3891 -5.3399 -5.3399 -5.1293 -5.1293 -5.0249 -5.0249 -5.0186 -5.0186 1.8863 1.8863 2.1216 2.1216 2.3016 2.3016 2.3790 2.3790 2.6455 2.6455 2.8714 2.8714 2.8917 2.8917 3.0646 3.0646 3.3859 3.3859 3.4356 3.4356 3.6373 3.6373 3.6693 3.6693 3.6912 3.6912 3.8460 3.8460 3.8838 3.8838 4.0457 4.0457 4.4706 4.4706 4.4921 4.4921 4.5533 4.5533 4.6338 4.6338 4.9720 4.9720 5.1287 5.1287 5.1777 5.1777 5.5433 5.5433 6.4009 6.4009 6.4529 6.4529 6.5581 6.5581 6.6269 6.6269 6.6766 6.6766 6.7246 6.7246 6.8772 6.8772 6.9078 6.9078 7.0037 7.0037 7.0263 7.0263 7.0585 7.0585 7.1031 7.1031 7.2914 7.2914 7.3153 7.3153 7.3559 7.3559 7.3779 7.3779 7.4974 7.4974 7.5790 7.5790 7.7195 7.7195 7.9506 7.9506 8.0789 8.0789 8.2165 8.2165 8.5143 8.5143 8.6667 8.6667 8.7542 8.7542 8.9173 8.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.9825 0.9825 0.9177 0.9177 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8552 PWs) bands (ev): -5.9893 -5.9893 -5.9893 -5.9893 -5.4608 -5.4608 -5.4608 -5.4608 -5.4029 -5.4029 -5.4029 -5.4029 -4.9533 -4.9533 -4.9533 -4.9533 2.1570 2.1570 2.1570 2.1570 2.6113 2.6113 2.6113 2.6113 2.6150 2.6150 2.6150 2.6150 3.2696 3.2696 3.2696 3.2696 3.4101 3.4101 3.4101 3.4101 3.4666 3.4666 3.4666 3.4666 3.6674 3.6674 3.6674 3.6674 3.8261 3.8261 3.8261 3.8261 4.4594 4.4594 4.4594 4.4594 4.5814 4.5814 4.5814 4.5814 4.6919 4.6919 4.6919 4.6919 5.6493 5.6493 5.6493 5.6493 6.4239 6.4239 6.4239 6.4239 6.5201 6.5201 6.5202 6.5202 6.6671 6.6671 6.6671 6.6671 6.7978 6.7978 6.7978 6.7978 7.0373 7.0373 7.0373 7.0373 7.0813 7.0813 7.0813 7.0813 7.2191 7.2191 7.2191 7.2191 7.3084 7.3084 7.3084 7.3084 7.5873 7.5873 7.5873 7.5873 7.9254 7.9254 7.9254 7.9254 7.9732 7.9732 7.9732 7.9732 8.6037 8.6037 8.6037 8.6037 8.7323 8.7323 8.7323 8.7323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8566 PWs) bands (ev): -6.2210 -6.2210 -5.8622 -5.8622 -5.5718 -5.5718 -5.3891 -5.3891 -5.3399 -5.3399 -5.1293 -5.1293 -5.0249 -5.0249 -5.0186 -5.0186 1.8863 1.8863 2.1216 2.1216 2.3016 2.3016 2.3790 2.3790 2.6455 2.6455 2.8714 2.8714 2.8917 2.8917 3.0646 3.0646 3.3859 3.3859 3.4356 3.4356 3.6373 3.6373 3.6693 3.6693 3.6912 3.6912 3.8460 3.8460 3.8838 3.8838 4.0457 4.0457 4.4706 4.4706 4.4921 4.4921 4.5533 4.5533 4.6338 4.6338 4.9720 4.9720 5.1287 5.1287 5.1777 5.1777 5.5433 5.5433 6.4009 6.4009 6.4529 6.4529 6.5581 6.5581 6.6269 6.6269 6.6766 6.6766 6.7246 6.7246 6.8772 6.8772 6.9078 6.9078 7.0037 7.0037 7.0263 7.0263 7.0585 7.0585 7.1031 7.1031 7.2914 7.2914 7.3153 7.3153 7.3559 7.3559 7.3779 7.3779 7.4974 7.4974 7.5790 7.5790 7.7195 7.7195 7.9506 7.9506 8.0789 8.0789 8.2165 8.2165 8.5144 8.5144 8.6667 8.6667 8.7542 8.7542 8.9173 8.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.9825 0.9825 0.9177 0.9177 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8554 PWs) bands (ev): -6.3671 -6.3671 -5.6975 -5.6975 -5.6698 -5.6698 -5.2660 -5.2660 -5.2240 -5.2240 -5.1465 -5.1465 -5.1365 -5.1365 -4.9969 -4.9969 1.6878 1.6878 2.0419 2.0419 2.1305 2.1305 2.3598 2.3598 2.4768 2.4768 2.7439 2.7439 2.7653 2.7653 3.1722 3.1722 3.4293 3.4293 3.5907 3.5907 3.6027 3.6027 3.6669 3.6669 3.8149 3.8149 3.8402 3.8402 3.9599 3.9599 4.4126 4.4126 4.5253 4.5253 4.5530 4.5530 4.5674 4.5674 4.6449 4.6449 4.8967 4.8967 5.2041 5.2041 5.3113 5.3113 5.4492 5.4492 6.4364 6.4364 6.5722 6.5722 6.6006 6.6006 6.6316 6.6316 6.6441 6.6441 6.6671 6.6671 6.7724 6.7724 6.9131 6.9131 7.0094 7.0094 7.0539 7.0539 7.0827 7.0827 7.1024 7.1024 7.1985 7.1985 7.3012 7.3012 7.3329 7.3329 7.4761 7.4761 7.5003 7.5003 7.6594 7.6594 7.7357 7.7357 7.9503 7.9503 7.9891 7.9891 8.3628 8.3628 8.6518 8.6518 8.6806 8.6806 8.7080 8.7080 8.9800 8.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9967 0.9967 0.0081 0.0081 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8552 PWs) bands (ev): -5.8741 -5.8741 -5.8727 -5.8727 -5.7700 -5.7700 -5.7694 -5.7694 -5.0968 -5.0968 -5.0923 -5.0923 -5.0668 -5.0668 -5.0650 -5.0650 2.2323 2.2323 2.2366 2.2366 2.3921 2.3921 2.3975 2.3975 2.9659 2.9659 2.9676 2.9676 3.0355 3.0355 3.0379 3.0379 3.1594 3.1594 3.1791 3.1791 3.5493 3.5493 3.5649 3.5649 3.6794 3.6794 3.6820 3.6820 3.8423 3.8423 3.8435 3.8435 4.5080 4.5080 4.5106 4.5106 4.6868 4.6868 4.7007 4.7007 5.0286 5.0286 5.0379 5.0379 5.1439 5.1439 5.1441 5.1441 6.4791 6.4791 6.4888 6.4888 6.5995 6.5995 6.6054 6.6054 6.6076 6.6076 6.6383 6.6383 6.8396 6.8396 6.9074 6.9074 7.0311 7.0311 7.0578 7.0578 7.1144 7.1144 7.1592 7.1592 7.1772 7.1772 7.1903 7.1903 7.3145 7.3145 7.3479 7.3479 7.6596 7.6596 7.6797 7.6797 7.8469 7.8469 7.8548 7.8548 8.0029 8.0029 8.0272 8.0272 8.6661 8.6661 8.7033 8.7033 8.7791 8.7791 8.7838 8.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4107 ev ! total energy = -535.02755568 Ry Harris-Foulkes estimate = -535.02755568 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.12078187 Ry hartree contribution = 97.01086628 Ry xc contribution = -224.60760008 Ry ewald contribution = -372.30929976 Ry smearing contrib. (-TS) = -0.00074026 Ry convergence has been achieved in 18 iterations Writing output data file Fe3S4.save init_run : 3.40s CPU 3.51s WALL ( 1 calls) electrons : 139.05s CPU 141.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.10s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 116.46s CPU 117.57s WALL ( 19 calls) sum_band : 19.52s CPU 19.70s WALL ( 19 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.08s CPU 0.08s WALL ( 19 calls) newd : 2.94s CPU 2.96s WALL ( 19 calls) mix_rho : 0.08s CPU 0.08s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 507 calls) cegterg : 112.36s CPU 113.36s WALL ( 247 calls) Called by sum_band: sum_band:bec : 4.15s CPU 4.16s WALL ( 247 calls) addusdens : 0.72s CPU 0.72s WALL ( 19 calls) Called by *egterg: h_psi : 72.31s CPU 73.26s WALL ( 946 calls) s_psi : 7.32s CPU 7.30s WALL ( 946 calls) g_psi : 0.06s CPU 0.06s WALL ( 686 calls) cdiaghg : 26.62s CPU 26.68s WALL ( 920 calls) cegterg:over : 3.66s CPU 3.63s WALL ( 686 calls) cegterg:upda : 2.16s CPU 2.17s WALL ( 686 calls) cegterg:last : 0.90s CPU 0.90s WALL ( 247 calls) cdiaghg:chol : 1.01s CPU 1.03s WALL ( 920 calls) cdiaghg:inve : 0.74s CPU 0.75s WALL ( 920 calls) cdiaghg:para : 1.75s CPU 1.71s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 57.08s CPU 57.98s WALL ( 946 calls) h_psi:vnl : 15.12s CPU 15.17s WALL ( 946 calls) add_vuspsi : 8.19s CPU 8.16s WALL ( 946 calls) General routines calbec : 9.74s CPU 9.81s WALL ( 1193 calls) fft : 0.28s CPU 0.28s WALL ( 583 calls) ffts : 0.08s CPU 0.07s WALL ( 152 calls) fftw : 66.27s CPU 67.35s WALL ( 343020 calls) interpolate : 0.15s CPU 0.16s WALL ( 152 calls) Parallel routines fft_scatter : 45.95s CPU 46.57s WALL ( 343755 calls) PWSCF : 2m28.04s CPU 2m33.48s WALL This run was terminated on: 17:21:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=