Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:34:57 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 45 35 9 1725 1164 168 Max 46 36 10 1731 1188 175 Sum 3283 2539 703 124389 84667 12387 bravais-lattice index = 14 lattice parameter (alat) = 14.1615 a.u. unit-cell volume = 2008.2060 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 14.161451 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 3 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) In 13.00 114.81800 In( 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 =( -0.2500000 ) ( 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: 124389 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 84667 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 320, 140) NL pseudopotentials 1.16 Mb ( 160, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1731) G-vector shells 0.00 Mb ( 627) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 320, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.03 Mb ( 476, 2, 140) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 115.98695, renormalised to 116.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -850.54946394 Ry Harris-Foulkes estimate = -850.89012996 Ry estimated scf accuracy < 0.57831175 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.4 total cpu time spent up to now is 38.9 secs total energy = -850.66252518 Ry Harris-Foulkes estimate = -850.82015771 Ry estimated scf accuracy < 0.27793504 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.5 total cpu time spent up to now is 49.4 secs total energy = -850.69670528 Ry Harris-Foulkes estimate = -850.74770347 Ry estimated scf accuracy < 0.13114138 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 59.6 secs total energy = -850.67391509 Ry Harris-Foulkes estimate = -850.78889058 Ry estimated scf accuracy < 0.89692036 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.4 total cpu time spent up to now is 68.4 secs total energy = -850.73598122 Ry Harris-Foulkes estimate = -850.73737995 Ry estimated scf accuracy < 0.00727551 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 4.8 total cpu time spent up to now is 79.9 secs total energy = -850.73679224 Ry Harris-Foulkes estimate = -850.73686090 Ry estimated scf accuracy < 0.00058383 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 2.2 total cpu time spent up to now is 88.7 secs total energy = -850.73684088 Ry Harris-Foulkes estimate = -850.73684405 Ry estimated scf accuracy < 0.00002636 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.3 total cpu time spent up to now is 99.6 secs total energy = -850.73684545 Ry Harris-Foulkes estimate = -850.73684654 Ry estimated scf accuracy < 0.00000347 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.3 total cpu time spent up to now is 108.4 secs total energy = -850.73684605 Ry Harris-Foulkes estimate = -850.73684644 Ry estimated scf accuracy < 0.00000152 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.1 total cpu time spent up to now is 116.2 secs total energy = -850.73684618 Ry Harris-Foulkes estimate = -850.73684622 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.5 total cpu time spent up to now is 125.5 secs total energy = -850.73684621 Ry Harris-Foulkes estimate = -850.73684622 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10657 PWs) bands (ev): -7.8475 -7.8475 -7.8475 -7.8475 -7.8369 -7.8369 -7.5492 -7.5492 -7.5140 -7.5140 -7.5140 -7.5140 -7.4534 -7.4534 -7.4534 -7.4534 -6.9319 -6.9319 -6.8979 -6.8979 -6.8652 -6.8652 -6.8652 -6.8652 -6.6990 -6.6990 -6.6990 -6.6990 -6.6152 -6.6152 -6.6152 -6.6152 -6.5978 -6.5978 -6.5761 -6.5761 -6.5253 -6.5253 -6.5252 -6.5252 -6.4573 -6.4573 -5.5256 -5.5256 -5.2237 -5.2237 -5.2237 -5.2237 -5.2223 -5.2223 -4.0295 -4.0295 -4.0180 -4.0180 -4.0179 -4.0179 0.8638 0.8638 0.8638 0.8638 0.8704 0.8704 1.2633 1.2633 1.8116 1.8116 2.2377 2.2377 2.2377 2.2377 3.9444 3.9444 3.9444 3.9444 4.0161 4.0161 4.5381 4.5381 4.6362 4.6362 4.6362 4.6362 5.1855 5.1855 5.1898 5.1898 5.1898 5.1898 5.3646 5.3646 5.4605 5.4605 5.4605 5.4605 5.8587 5.8587 5.8587 5.8587 6.3937 6.3937 6.4296 6.4296 6.4296 6.4296 7.1541 7.1541 7.1541 7.1541 7.4650 7.4650 7.4650 7.4650 7.5622 7.5622 7.5622 7.5622 7.5753 7.5753 8.0289 8.0289 8.0289 8.0289 8.0572 8.0572 8.8517 8.8517 9.3039 9.3039 9.3039 9.3039 9.3071 9.3071 10.4957 10.4957 10.9903 10.9903 11.1050 11.1050 11.1050 11.1051 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9948 0.9948 0.9865 0.9865 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 10594 PWs) bands (ev): -7.8411 -7.8411 -7.8007 -7.8007 -7.7911 -7.7911 -7.5605 -7.5605 -7.5262 -7.5262 -7.5244 -7.5244 -7.4810 -7.4810 -7.4531 -7.4531 -6.9140 -6.9140 -6.8770 -6.8770 -6.8677 -6.8677 -6.8607 -6.8607 -6.7503 -6.7503 -6.7115 -6.7115 -6.6576 -6.6576 -6.6289 -6.6289 -6.5930 -6.5930 -6.5674 -6.5674 -6.5369 -6.5369 -6.5351 -6.5351 -6.4189 -6.4189 -5.6761 -5.6761 -5.3007 -5.3007 -5.0261 -5.0261 -5.0252 -5.0252 -4.1923 -4.1923 -4.1868 -4.1868 -4.0022 -4.0022 0.9606 0.9606 0.9633 0.9633 1.1509 1.1509 1.5119 1.5119 2.0220 2.0220 2.4896 2.4896 2.4911 2.4911 3.6416 3.6416 3.8952 3.8952 3.9565 3.9565 4.3469 4.3469 4.4195 4.4195 4.5742 4.5742 4.6976 4.6976 5.0779 5.0779 5.0901 5.0901 5.1602 5.1602 5.3167 5.3167 5.3653 5.3653 5.6518 5.6518 5.6609 5.6609 6.1728 6.1728 6.2021 6.2021 6.2482 6.2482 7.1759 7.1759 7.1921 7.1921 7.3043 7.3043 7.4000 7.4000 7.4101 7.4101 7.6234 7.6234 7.7265 7.7265 7.7372 7.7372 8.0217 8.0217 8.0490 8.0490 9.5793 9.5793 9.6074 9.6074 9.6081 9.6081 9.7881 9.7881 10.9730 10.9730 11.1156 11.1156 11.7340 11.7344 11.7760 11.7760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6792 0.6792 0.0011 0.0011 0.0005 0.0005 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 0.0000-0.6124 ( 10572 PWs) bands (ev): -7.8383 -7.8383 -7.7266 -7.7266 -7.6986 -7.6986 -7.6332 -7.6332 -7.5805 -7.5805 -7.5206 -7.5206 -7.4955 -7.4955 -7.4528 -7.4528 -6.9227 -6.9227 -6.8736 -6.8736 -6.8341 -6.8341 -6.8263 -6.8263 -6.8114 -6.8114 -6.7611 -6.7611 -6.6703 -6.6703 -6.6356 -6.6356 -6.5800 -6.5800 -6.5682 -6.5682 -6.5456 -6.5456 -6.5396 -6.5396 -6.2960 -6.2960 -5.9493 -5.9493 -5.3226 -5.3226 -4.6654 -4.6654 -4.6645 -4.6645 -4.5283 -4.5283 -4.5267 -4.5267 -3.9945 -3.9945 1.0728 1.0728 1.0738 1.0738 1.3949 1.3949 1.8851 1.8851 2.7137 2.7137 2.7729 2.7729 2.7804 2.7804 2.8529 2.8529 3.8620 3.8620 3.8621 3.8621 3.9327 3.9327 4.1855 4.1855 4.2508 4.2508 4.8021 4.8021 4.9260 4.9260 4.9600 4.9600 4.9731 4.9731 4.9897 4.9897 4.9960 4.9960 5.5551 5.5551 5.5857 5.5857 6.0599 6.0599 6.1242 6.1242 6.1518 6.1518 7.1582 7.1582 7.2185 7.2185 7.2579 7.2579 7.2726 7.2726 7.3389 7.3389 7.3814 7.3814 7.8013 7.8013 7.8167 7.8167 8.0162 8.0162 8.0497 8.0497 10.0364 10.0364 10.0475 10.0475 10.1804 10.1804 10.2496 10.2496 10.9446 10.9446 11.1171 11.1171 11.8821 11.8821 11.8888 11.8888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 10594 PWs) bands (ev): -7.8411 -7.8411 -7.8007 -7.8007 -7.7911 -7.7911 -7.5605 -7.5605 -7.5262 -7.5262 -7.5244 -7.5244 -7.4810 -7.4810 -7.4530 -7.4530 -6.9140 -6.9140 -6.8770 -6.8770 -6.8677 -6.8677 -6.8607 -6.8607 -6.7503 -6.7503 -6.7115 -6.7115 -6.6576 -6.6576 -6.6289 -6.6289 -6.5930 -6.5930 -6.5674 -6.5674 -6.5369 -6.5369 -6.5351 -6.5351 -6.4189 -6.4189 -5.6761 -5.6761 -5.3006 -5.3006 -5.0261 -5.0261 -5.0252 -5.0252 -4.1923 -4.1923 -4.1868 -4.1868 -4.0022 -4.0022 0.9606 0.9606 0.9633 0.9633 1.1509 1.1509 1.5119 1.5119 2.0220 2.0220 2.4896 2.4896 2.4911 2.4911 3.6416 3.6416 3.8951 3.8951 3.9565 3.9565 4.3469 4.3469 4.4195 4.4195 4.5742 4.5742 4.6976 4.6976 5.0779 5.0779 5.0901 5.0901 5.1602 5.1602 5.3167 5.3167 5.3653 5.3653 5.6518 5.6518 5.6609 5.6609 6.1728 6.1728 6.2021 6.2021 6.2482 6.2482 7.1759 7.1759 7.1921 7.1921 7.3043 7.3043 7.4000 7.4000 7.4101 7.4101 7.6234 7.6234 7.7265 7.7265 7.7372 7.7372 8.0217 8.0217 8.0490 8.0490 9.5793 9.5793 9.6074 9.6074 9.6081 9.6081 9.7881 9.7881 10.9730 10.9730 11.1155 11.1156 11.7340 11.7343 11.7760 11.7761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6792 0.6792 0.0011 0.0011 0.0005 0.0005 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 0.2041 ( 10562 PWs) bands (ev): -7.8032 -7.8032 -7.8000 -7.8000 -7.7961 -7.7961 -7.5597 -7.5597 -7.5426 -7.5426 -7.5252 -7.5252 -7.4714 -7.4714 -7.4685 -7.4685 -6.8936 -6.8936 -6.8899 -6.8899 -6.8660 -6.8660 -6.8659 -6.8659 -6.7470 -6.7470 -6.7279 -6.7279 -6.6571 -6.6571 -6.6530 -6.6530 -6.5903 -6.5903 -6.5668 -6.5668 -6.5410 -6.5410 -6.5384 -6.5384 -6.3967 -6.3967 -5.6832 -5.6832 -5.1324 -5.1324 -5.1311 -5.1311 -5.0757 -5.0757 -4.2876 -4.2876 -4.0758 -4.0758 -4.0696 -4.0696 1.0424 1.0424 1.0464 1.0464 1.2063 1.2063 1.5321 1.5321 2.0760 2.0760 2.5006 2.5006 2.7219 2.7219 3.5740 3.5740 3.8831 3.8831 3.9176 3.9176 4.1229 4.1229 4.5529 4.5529 4.6295 4.6295 4.6660 4.6660 4.8192 4.8192 4.9817 4.9817 4.9976 4.9976 5.3119 5.3119 5.4292 5.4292 5.4690 5.4690 5.8745 5.8745 5.9206 5.9206 5.9454 5.9454 6.2159 6.2159 7.0579 7.0579 7.2398 7.2398 7.3498 7.3498 7.3950 7.3950 7.5830 7.5830 7.6387 7.6387 7.6815 7.6815 7.6998 7.6998 7.9340 7.9340 7.9463 7.9463 9.6108 9.6108 9.8439 9.8439 9.8486 9.8486 10.0472 10.0472 11.4037 11.4037 11.5750 11.5750 11.7036 11.7036 11.7757 11.7757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.4086 0.4086 0.0287 0.0287 0.0076 0.0076 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 0.2887-0.7144 ( 10590 PWs) bands (ev): -7.7977 -7.7977 -7.7294 -7.7294 -7.7070 -7.7070 -7.6274 -7.6274 -7.5858 -7.5858 -7.5306 -7.5306 -7.4971 -7.4971 -7.4618 -7.4618 -6.9145 -6.9145 -6.8736 -6.8736 -6.8533 -6.8533 -6.8361 -6.8361 -6.8049 -6.8049 -6.7515 -6.7515 -6.6869 -6.6869 -6.6590 -6.6590 -6.5821 -6.5821 -6.5631 -6.5631 -6.5512 -6.5512 -6.5443 -6.5443 -6.2474 -6.2474 -5.9120 -5.9120 -5.2807 -5.2807 -4.9132 -4.9132 -4.7404 -4.7404 -4.4968 -4.4968 -4.2674 -4.2674 -4.0935 -4.0935 1.1122 1.1122 1.1532 1.1532 1.5884 1.5884 1.8792 1.8792 2.5324 2.5324 2.8916 2.8916 3.0319 3.0319 3.2205 3.2205 3.5501 3.5501 3.6861 3.6861 3.9481 3.9481 4.0211 4.0211 4.2412 4.2412 4.6709 4.6709 4.7136 4.7136 4.8494 4.8494 4.9311 4.9311 5.0890 5.0890 5.2145 5.2145 5.5106 5.5106 5.6483 5.6483 5.6803 5.6803 5.8842 5.8842 6.0600 6.0600 7.0539 7.0539 7.1333 7.1333 7.3292 7.3292 7.3884 7.3884 7.4521 7.4521 7.4840 7.4840 7.7084 7.7084 7.7594 7.7594 7.8130 7.8130 7.9825 7.9825 10.1520 10.1520 10.3146 10.3146 10.3604 10.3604 10.5576 10.5576 11.6428 11.6428 11.8078 11.8078 12.2670 12.2670 12.5791 12.5791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0001 0.0001 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 0.2887-0.4082 ( 10573 PWs) bands (ev): -7.8113 -7.8113 -7.7677 -7.7677 -7.7130 -7.7130 -7.6128 -7.6128 -7.5633 -7.5633 -7.5151 -7.5151 -7.5048 -7.5048 -7.4575 -7.4575 -6.9176 -6.9176 -6.8737 -6.8737 -6.8553 -6.8553 -6.8321 -6.8321 -6.8036 -6.8036 -6.7317 -6.7317 -6.6841 -6.6841 -6.6512 -6.6512 -6.5870 -6.5870 -6.5614 -6.5614 -6.5479 -6.5479 -6.5426 -6.5426 -6.3167 -6.3167 -5.8256 -5.8256 -5.3409 -5.3409 -4.9603 -4.9603 -4.6588 -4.6588 -4.5335 -4.5335 -4.1809 -4.1809 -4.1087 -4.1087 1.0579 1.0579 1.0707 1.0707 1.5139 1.5139 1.7844 1.7844 2.3522 2.3522 2.8253 2.8253 2.8592 2.8592 3.2829 3.2829 3.6233 3.6233 3.9084 3.9084 4.0266 4.0266 4.0825 4.0825 4.2397 4.2397 4.6802 4.6802 4.8132 4.8132 4.9466 4.9466 5.0455 5.0455 5.1376 5.1376 5.3820 5.3820 5.5681 5.5681 5.6174 5.6174 5.6964 5.6964 5.9604 5.9604 6.1442 6.1442 7.1239 7.1239 7.1933 7.1933 7.2320 7.2320 7.3189 7.3189 7.4468 7.4468 7.5627 7.5627 7.6988 7.6988 7.7420 7.7420 7.8146 7.8146 8.0654 8.0654 9.9646 9.9646 10.0382 10.0382 10.2272 10.2272 10.4352 10.4352 11.4823 11.4823 11.5924 11.5924 12.0192 12.0193 12.3247 12.3247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0082 0.0082 0.0003 0.0003 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 0.2041 ( 10572 PWs) bands (ev): -7.8383 -7.8383 -7.7266 -7.7266 -7.6985 -7.6985 -7.6333 -7.6333 -7.5806 -7.5806 -7.5206 -7.5206 -7.4955 -7.4955 -7.4528 -7.4528 -6.9227 -6.9227 -6.8736 -6.8736 -6.8341 -6.8341 -6.8263 -6.8263 -6.8114 -6.8114 -6.7611 -6.7611 -6.6703 -6.6703 -6.6356 -6.6356 -6.5800 -6.5800 -6.5683 -6.5683 -6.5456 -6.5456 -6.5396 -6.5396 -6.2960 -6.2960 -5.9493 -5.9493 -5.3226 -5.3226 -4.6654 -4.6654 -4.6645 -4.6645 -4.5283 -4.5283 -4.5267 -4.5267 -3.9945 -3.9945 1.0728 1.0728 1.0738 1.0738 1.3948 1.3948 1.8851 1.8851 2.7137 2.7137 2.7729 2.7729 2.7804 2.7804 2.8529 2.8529 3.8620 3.8620 3.8621 3.8621 3.9327 3.9327 4.1855 4.1855 4.2508 4.2508 4.8020 4.8020 4.9260 4.9260 4.9600 4.9600 4.9731 4.9731 4.9896 4.9896 4.9960 4.9960 5.5551 5.5551 5.5857 5.5857 6.0599 6.0599 6.1242 6.1242 6.1519 6.1519 7.1582 7.1582 7.2185 7.2185 7.2579 7.2579 7.2726 7.2726 7.3389 7.3389 7.3814 7.3814 7.8013 7.8013 7.8167 7.8167 8.0162 8.0162 8.0497 8.0497 10.0364 10.0364 10.0475 10.0475 10.1804 10.1804 10.2496 10.2496 10.9446 10.9446 11.1171 11.1171 11.8821 11.8821 11.8888 11.8888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 10590 PWs) bands (ev): -7.7977 -7.7977 -7.7294 -7.7294 -7.7070 -7.7070 -7.6274 -7.6274 -7.5859 -7.5859 -7.5306 -7.5306 -7.4971 -7.4971 -7.4618 -7.4618 -6.9145 -6.9145 -6.8736 -6.8736 -6.8533 -6.8533 -6.8362 -6.8362 -6.8049 -6.8049 -6.7515 -6.7515 -6.6869 -6.6869 -6.6590 -6.6590 -6.5821 -6.5821 -6.5631 -6.5631 -6.5512 -6.5512 -6.5443 -6.5443 -6.2474 -6.2474 -5.9120 -5.9120 -5.2806 -5.2806 -4.9132 -4.9132 -4.7404 -4.7404 -4.4968 -4.4968 -4.2674 -4.2674 -4.0935 -4.0935 1.1122 1.1122 1.1532 1.1532 1.5884 1.5884 1.8792 1.8792 2.5324 2.5324 2.8916 2.8916 3.0319 3.0319 3.2205 3.2205 3.5501 3.5501 3.6861 3.6861 3.9481 3.9481 4.0211 4.0211 4.2412 4.2412 4.6709 4.6709 4.7136 4.7136 4.8494 4.8494 4.9311 4.9311 5.0889 5.0889 5.2146 5.2146 5.5106 5.5106 5.6483 5.6483 5.6803 5.6803 5.8842 5.8842 6.0600 6.0600 7.0539 7.0539 7.1333 7.1333 7.3292 7.3292 7.3884 7.3884 7.4521 7.4521 7.4840 7.4840 7.7084 7.7084 7.7594 7.7594 7.8130 7.8130 7.9825 7.9825 10.1520 10.1520 10.3146 10.3146 10.3604 10.3604 10.5576 10.5576 11.6428 11.6428 11.8078 11.8078 12.2670 12.2670 12.5790 12.5791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0001 0.0001 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 = 0.0000-0.5774-0.4082 ( 10574 PWs) bands (ev): -7.7389 -7.7389 -7.7389 -7.7389 -7.6768 -7.6768 -7.6768 -7.6768 -7.5698 -7.5698 -7.5698 -7.5698 -7.4792 -7.4792 -7.4792 -7.4792 -6.8815 -6.8815 -6.8815 -6.8815 -6.8643 -6.8643 -6.8643 -6.8643 -6.7794 -6.7794 -6.7794 -6.7794 -6.6846 -6.6846 -6.6846 -6.6846 -6.5685 -6.5685 -6.5685 -6.5685 -6.5503 -6.5503 -6.5503 -6.5503 -6.0781 -6.0781 -6.0781 -6.0781 -5.0374 -5.0374 -5.0374 -5.0374 -4.7375 -4.7375 -4.7374 -4.7374 -4.1314 -4.1314 -4.1314 -4.1314 1.2430 1.2430 1.2430 1.2430 1.7800 1.7800 1.7800 1.7800 2.7302 2.7302 2.7302 2.7302 3.2144 3.2144 3.2144 3.2144 3.8024 3.8024 3.8024 3.8024 3.8409 3.8409 3.8409 3.8409 4.2833 4.2833 4.2833 4.2833 4.6816 4.6816 4.6816 4.6816 4.9880 4.9880 4.9880 4.9880 5.0308 5.0308 5.0308 5.0308 5.6977 5.6977 5.6977 5.6977 5.9751 5.9751 5.9751 5.9751 7.0430 7.0430 7.0430 7.0430 7.3882 7.3882 7.3882 7.3882 7.5877 7.5877 7.5877 7.5877 7.6530 7.6530 7.6530 7.6530 7.8782 7.8782 7.8782 7.8782 10.4475 10.4475 10.4475 10.4475 10.5355 10.5355 10.5355 10.5355 12.4723 12.4723 12.4724 12.4724 12.4822 12.4822 12.4823 12.4823 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.9670 0.9670 0.9670 0.1937 0.1937 0.1937 0.1937 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 ( 10590 PWs) bands (ev): -7.7977 -7.7977 -7.7294 -7.7294 -7.7070 -7.7070 -7.6274 -7.6274 -7.5858 -7.5858 -7.5306 -7.5306 -7.4971 -7.4971 -7.4618 -7.4618 -6.9145 -6.9145 -6.8736 -6.8736 -6.8533 -6.8533 -6.8362 -6.8362 -6.8049 -6.8049 -6.7515 -6.7515 -6.6869 -6.6869 -6.6590 -6.6590 -6.5821 -6.5821 -6.5631 -6.5631 -6.5512 -6.5512 -6.5443 -6.5443 -6.2474 -6.2474 -5.9120 -5.9120 -5.2806 -5.2806 -4.9132 -4.9132 -4.7404 -4.7404 -4.4968 -4.4968 -4.2674 -4.2674 -4.0935 -4.0935 1.1122 1.1122 1.1532 1.1532 1.5883 1.5883 1.8792 1.8792 2.5324 2.5324 2.8916 2.8916 3.0319 3.0319 3.2205 3.2205 3.5501 3.5501 3.6861 3.6861 3.9481 3.9481 4.0211 4.0211 4.2412 4.2412 4.6709 4.6709 4.7136 4.7136 4.8494 4.8494 4.9311 4.9311 5.0890 5.0890 5.2145 5.2145 5.5106 5.5106 5.6483 5.6483 5.6803 5.6803 5.8842 5.8842 6.0600 6.0600 7.0539 7.0539 7.1333 7.1333 7.3292 7.3292 7.3884 7.3884 7.4521 7.4521 7.4840 7.4840 7.7084 7.7084 7.7594 7.7594 7.8130 7.8130 7.9825 7.9825 10.1520 10.1520 10.3146 10.3146 10.3604 10.3604 10.5576 10.5576 11.6428 11.6428 11.8078 11.8078 12.2670 12.2670 12.5791 12.5791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 0.0001 0.0001 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 0.4082 ( 10573 PWs) bands (ev): -7.8113 -7.8113 -7.7677 -7.7677 -7.7130 -7.7130 -7.6128 -7.6128 -7.5633 -7.5633 -7.5151 -7.5151 -7.5048 -7.5048 -7.4575 -7.4575 -6.9176 -6.9176 -6.8737 -6.8737 -6.8553 -6.8553 -6.8321 -6.8321 -6.8036 -6.8036 -6.7317 -6.7317 -6.6841 -6.6841 -6.6512 -6.6512 -6.5870 -6.5870 -6.5614 -6.5614 -6.5479 -6.5479 -6.5425 -6.5425 -6.3167 -6.3167 -5.8256 -5.8256 -5.3408 -5.3408 -4.9603 -4.9603 -4.6588 -4.6588 -4.5335 -4.5335 -4.1809 -4.1809 -4.1087 -4.1087 1.0579 1.0579 1.0707 1.0707 1.5139 1.5139 1.7844 1.7844 2.3522 2.3522 2.8253 2.8253 2.8592 2.8592 3.2829 3.2829 3.6233 3.6233 3.9084 3.9084 4.0266 4.0266 4.0825 4.0825 4.2397 4.2397 4.6802 4.6802 4.8132 4.8132 4.9466 4.9466 5.0455 5.0455 5.1376 5.1376 5.3820 5.3820 5.5681 5.5681 5.6174 5.6174 5.6964 5.6964 5.9604 5.9604 6.1442 6.1442 7.1239 7.1239 7.1933 7.1933 7.2320 7.2320 7.3189 7.3189 7.4468 7.4468 7.5627 7.5627 7.6988 7.6988 7.7420 7.7420 7.8146 7.8146 8.0654 8.0654 9.9646 9.9646 10.0382 10.0382 10.2272 10.2272 10.4352 10.4352 11.4823 11.4824 11.5924 11.5924 12.0192 12.0192 12.3247 12.3247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0082 0.0082 0.0003 0.0003 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 = 0.2500-0.7217-0.2041 ( 10640 PWs) bands (ev): -7.7561 -7.7561 -7.7336 -7.7336 -7.6646 -7.6646 -7.6629 -7.6629 -7.5976 -7.5976 -7.5516 -7.5516 -7.4985 -7.4985 -7.4637 -7.4637 -6.9161 -6.9161 -6.8746 -6.8746 -6.8463 -6.8463 -6.8436 -6.8436 -6.8094 -6.8094 -6.7598 -6.7598 -6.7017 -6.7017 -6.6590 -6.6590 -6.5785 -6.5785 -6.5692 -6.5692 -6.5500 -6.5500 -6.5486 -6.5486 -6.0827 -6.0827 -6.0650 -6.0650 -5.1511 -5.1511 -5.1410 -5.1410 -4.5344 -4.5344 -4.5337 -4.5337 -4.2330 -4.2330 -4.2324 -4.2324 1.1704 1.1704 1.1711 1.1711 1.8631 1.8631 1.8676 1.8676 2.8755 2.8755 2.8928 2.8928 3.3065 3.3065 3.3224 3.3224 3.3655 3.3655 3.3864 3.3864 3.7320 3.7320 3.7363 3.7363 4.3564 4.3564 4.3888 4.3888 4.7148 4.7148 4.7438 4.7438 5.1327 5.1327 5.1362 5.1362 5.2680 5.2680 5.2694 5.2694 5.5828 5.5828 5.5976 5.5976 5.8648 5.8648 5.8834 5.8834 7.0250 7.0250 7.1026 7.1026 7.3531 7.3531 7.3921 7.3921 7.5036 7.5036 7.5081 7.5081 7.6289 7.6289 7.6685 7.6685 7.8404 7.8404 7.8946 7.8946 10.4239 10.4239 10.4428 10.4428 10.6577 10.6577 10.6773 10.6773 12.2989 12.2989 12.2993 12.2993 12.5892 12.5893 12.6307 12.6307 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 1.0000 1.0000 1.0000 1.0000 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 0.5866 0.5866 0.0716 0.0716 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 7.6336 ev ! total energy = -850.73684621 Ry Harris-Foulkes estimate = -850.73684622 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.22335930 Ry hartree contribution = 211.34858965 Ry xc contribution = -287.42238904 Ry ewald contribution = -520.43899480 Ry smearing contrib. (-TS) = -0.00069273 Ry convergence has been achieved in 12 iterations Writing output data file In2FeS4.save init_run : 3.89s CPU 3.97s WALL ( 1 calls) electrons : 128.37s CPU 129.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.43s CPU 3.47s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 108.19s CPU 109.04s WALL ( 13 calls) sum_band : 17.82s CPU 17.99s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.33s CPU 2.35s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 351 calls) cegterg : 104.47s CPU 105.24s WALL ( 169 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.84s WALL ( 169 calls) addusdens : 0.88s CPU 0.89s WALL ( 13 calls) Called by *egterg: h_psi : 67.03s CPU 67.76s WALL ( 667 calls) s_psi : 7.71s CPU 7.60s WALL ( 667 calls) g_psi : 0.08s CPU 0.06s WALL ( 485 calls) cdiaghg : 23.53s CPU 23.56s WALL ( 641 calls) cegterg:over : 3.65s CPU 3.67s WALL ( 485 calls) cegterg:upda : 2.18s CPU 2.14s WALL ( 485 calls) cegterg:last : 1.02s CPU 1.05s WALL ( 169 calls) cdiaghg:chol : 0.97s CPU 0.92s WALL ( 641 calls) cdiaghg:inve : 0.73s CPU 0.75s WALL ( 641 calls) cdiaghg:para : 1.60s CPU 1.62s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 53.55s CPU 54.34s WALL ( 667 calls) h_psi:vnl : 13.33s CPU 13.31s WALL ( 667 calls) add_vuspsi : 7.13s CPU 7.13s WALL ( 667 calls) General routines calbec : 8.72s CPU 8.69s WALL ( 836 calls) fft : 0.19s CPU 0.22s WALL ( 397 calls) ffts : 0.06s CPU 0.05s WALL ( 104 calls) fftw : 62.69s CPU 63.79s WALL ( 280228 calls) interpolate : 0.11s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 42.98s CPU 43.44s WALL ( 280729 calls) PWSCF : 2m20.21s CPU 2m22.77s WALL This run was terminated on: 20:37:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=