Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 45 12 4236 2877 416 Max 59 46 13 4243 2900 429 Sum 2107 1639 451 152647 103973 15093 bravais-lattice index = 14 lattice parameter (alat) = 11.3365 a.u. unit-cell volume = 2462.8715 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 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)= 11.336466 celldm(2)= 1.000000 celldm(3)= 1.951992 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.951992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.512297 ) 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. (no inversion) found ( 6 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9759960 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9759960 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9759960 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9759960 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9759960 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9759960 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1707657), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1707657), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1707657), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1707657), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1707657), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 152647 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 103973 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 734, 202) NL pseudopotentials 4.57 Mb ( 367, 816) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4238) G-vector shells 0.02 Mb ( 2047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.05 Mb ( 734, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 5.03 Mb ( 816, 2, 202) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 167.99318, renormalised to 168.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 4.1 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 = 1.86E-04, avg # of iterations = 3.9 total cpu time spent up to now is 52.5 secs total energy = -985.91829856 Ry Harris-Foulkes estimate = -986.03424295 Ry estimated scf accuracy < 0.34113568 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.7 total cpu time spent up to now is 71.2 secs total energy = -985.93878442 Ry Harris-Foulkes estimate = -986.01307004 Ry estimated scf accuracy < 0.13388122 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-05, avg # of iterations = 3.0 total cpu time spent up to now is 91.9 secs total energy = -985.94129109 Ry Harris-Foulkes estimate = -986.00143511 Ry estimated scf accuracy < 0.15521754 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-05, avg # of iterations = 3.1 total cpu time spent up to now is 110.3 secs total energy = -985.96765501 Ry Harris-Foulkes estimate = -985.99807773 Ry estimated scf accuracy < 0.12211091 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 125.2 secs total energy = -985.98000935 Ry Harris-Foulkes estimate = -985.98087646 Ry estimated scf accuracy < 0.00285382 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 5.3 total cpu time spent up to now is 153.9 secs total energy = -985.98191742 Ry Harris-Foulkes estimate = -985.98200396 Ry estimated scf accuracy < 0.00029114 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.2 total cpu time spent up to now is 169.8 secs total energy = -985.98194295 Ry Harris-Foulkes estimate = -985.98195873 Ry estimated scf accuracy < 0.00006475 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.2 total cpu time spent up to now is 184.8 secs total energy = -985.98194909 Ry Harris-Foulkes estimate = -985.98195208 Ry estimated scf accuracy < 0.00000914 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 4.5 total cpu time spent up to now is 209.3 secs total energy = -985.98195237 Ry Harris-Foulkes estimate = -985.98195310 Ry estimated scf accuracy < 0.00000337 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.5 total cpu time spent up to now is 223.3 secs total energy = -985.98195243 Ry Harris-Foulkes estimate = -985.98195264 Ry estimated scf accuracy < 0.00000065 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 3.5 total cpu time spent up to now is 244.3 secs total energy = -985.98195262 Ry Harris-Foulkes estimate = -985.98195267 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.2 total cpu time spent up to now is 258.1 secs total energy = -985.98195262 Ry Harris-Foulkes estimate = -985.98195263 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.2 total cpu time spent up to now is 275.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12959 PWs) bands (ev): -5.4668 -5.4668 -4.8399 -4.8399 -4.8268 -4.8268 -3.9631 -3.9631 -3.7498 -3.7498 -3.7267 -3.7267 -3.5537 -3.5537 -3.5494 -3.5494 -3.5463 -3.5463 -3.5422 -3.5422 -3.2961 -3.2961 -3.2854 -3.2854 2.4860 2.4860 3.2446 3.2446 3.2458 3.2458 3.7549 3.7549 3.8110 3.8110 3.8239 3.8239 3.9141 3.9141 4.0455 4.0455 4.1109 4.1109 4.1353 4.1353 4.1411 4.1411 4.1695 4.1695 4.2058 4.2058 4.2134 4.2134 4.2704 4.2704 4.4324 4.4324 4.7350 4.7350 5.1425 5.1425 5.1590 5.1590 5.1636 5.1636 5.3445 5.3445 5.3447 5.3447 5.4286 5.4286 5.5146 5.5146 5.5455 5.5455 5.5500 5.5500 5.8945 5.8945 5.9154 5.9154 5.9909 5.9909 6.4703 6.4703 6.4929 6.4929 6.6004 6.6004 6.6221 6.6221 7.5387 7.5387 7.5531 7.5531 7.6092 7.6092 7.6401 7.6401 8.2968 8.2968 8.3000 8.3000 8.3926 8.3926 8.4155 8.4155 8.4597 8.4597 8.4644 8.4644 8.4674 8.4674 8.5072 8.5072 8.5948 8.5948 8.5978 8.5978 8.6622 8.6622 8.6677 8.6677 8.6738 8.6738 8.7312 8.7312 8.7570 8.7570 8.8272 8.8272 8.8414 8.8414 8.8624 8.8624 8.8663 8.8663 8.9206 8.9206 8.9243 8.9243 8.9428 8.9428 9.0621 9.0621 9.0626 9.0626 9.1140 9.1140 9.1449 9.1449 9.1880 9.1880 9.2196 9.2196 9.3900 9.3900 9.4068 9.4068 9.4318 9.4318 9.5038 9.5038 9.5920 9.5920 9.5939 9.5939 9.6021 9.6021 9.6111 9.6111 9.6421 9.6421 9.7017 9.7017 9.7759 9.7759 9.8447 9.8447 9.8698 9.8698 9.8791 9.8791 9.9157 9.9157 10.0348 10.0348 10.0746 10.0746 10.1079 10.1079 10.2418 10.2418 10.2932 10.2932 10.4354 10.4354 10.7266 10.7266 10.7395 10.7395 11.0594 11.1358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8842 0.8842 0.8688 0.8688 0.7839 0.7839 0.6510 0.6510 0.1608 0.1608 0.0024 0.0024 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1708 ( 13002 PWs) bands (ev): -5.3901 -5.3901 -5.1689 -5.1689 -4.4450 -4.4450 -4.1086 -4.1086 -3.7359 -3.7359 -3.7278 -3.7278 -3.5519 -3.5518 -3.5482 -3.5482 -3.5476 -3.5476 -3.5440 -3.5440 -3.2951 -3.2951 -3.2902 -3.2902 2.7592 2.7592 3.3462 3.3462 3.3472 3.3482 3.4709 3.4709 3.6291 3.6291 3.6316 3.6346 3.8273 3.8273 3.9515 3.9515 3.9558 3.9594 4.0044 4.0044 4.0404 4.0404 4.0897 4.0897 4.1019 4.1028 4.1798 4.1798 4.6733 4.6743 4.6745 4.6745 5.1436 5.1447 5.1447 5.1461 5.1514 5.1514 5.2712 5.2729 5.2729 5.2743 5.3425 5.3425 5.4571 5.4571 5.4599 5.4611 5.6217 5.6217 5.6250 5.6250 5.9763 5.9763 5.9968 5.9974 6.0603 6.0603 6.1935 6.1935 6.2147 6.2151 6.8751 6.8751 6.9621 6.9621 6.9848 6.9879 7.3827 7.3827 7.4108 7.4190 7.9360 7.9360 8.2308 8.2308 8.3214 8.3214 8.3301 8.3324 8.3657 8.3657 8.3766 8.3794 8.4860 8.5352 8.5352 8.5499 8.5583 8.5583 8.5683 8.5977 8.5977 8.6255 8.6255 8.6256 8.6763 8.6763 8.6790 8.7219 8.7219 8.7247 8.7762 8.7762 8.7877 8.7937 8.8072 8.8072 8.8309 8.8555 8.8555 8.8646 8.9509 8.9690 8.9690 8.9819 8.9819 9.0036 9.0154 9.0154 9.1413 9.1413 9.1682 9.1682 9.1896 9.1916 9.3034 9.3034 9.3210 9.3223 9.3527 9.3527 9.3870 9.4067 9.4612 9.4612 9.5087 9.5270 9.5270 9.5350 9.5653 9.5653 9.5972 9.5972 9.6084 9.6145 9.6145 9.6401 9.6442 9.6647 9.6647 9.6735 9.8525 9.8525 9.8784 9.8784 9.9039 9.9039 9.9168 9.9170 10.0073 10.0073 10.0326 10.0326 10.0728 10.0750 10.0899 10.0899 10.5087 10.5087 10.5377 10.5377 10.7786 10.7920 10.7920 10.8200 11.0270 11.0270 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.9980 0.9818 0.9818 0.8388 0.8388 0.6949 0.5936 0.5936 0.1821 0.1410 0.0352 0.0352 0.0187 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 12947 PWs) bands (ev): -5.3261 -5.3261 -4.7316 -4.7316 -4.7129 -4.7128 -3.9322 -3.9316 -3.8813 -3.8805 -3.8298 -3.8294 -3.6541 -3.6522 -3.6481 -3.6466 -3.6071 -3.6038 -3.5712 -3.5710 -3.3751 -3.3747 -3.3113 -3.3112 2.6523 2.6524 3.0355 3.0360 3.3216 3.3231 3.3621 3.3671 3.3672 3.3701 3.5505 3.5543 3.5731 3.5758 4.0949 4.0954 4.2368 4.2388 4.4017 4.4022 4.4498 4.4539 4.6649 4.6671 4.7285 4.7305 4.7456 4.7628 4.7804 4.7868 4.8520 4.8530 4.9316 4.9338 4.9427 4.9491 5.0875 5.0876 5.2077 5.2104 5.4496 5.4516 5.4888 5.4899 5.5008 5.5013 5.5516 5.5516 5.5759 5.5779 5.5878 5.5904 5.6835 5.6845 5.8652 5.8666 5.9941 5.9954 6.2798 6.2865 6.3555 6.3638 6.4364 6.4459 6.5192 6.5308 6.7782 6.7793 7.0959 7.0959 7.2848 7.2864 7.6918 7.6930 8.1945 8.1981 8.2521 8.2580 8.2979 8.3015 8.3308 8.3442 8.3581 8.3692 8.3952 8.3953 8.4739 8.4956 8.5562 8.5576 8.5808 8.5900 8.6199 8.6201 8.6582 8.6796 8.6807 8.6938 8.7340 8.7495 8.7637 8.7723 8.7753 8.7882 8.8579 8.8634 8.8758 8.8780 8.8930 8.9015 8.9550 8.9639 8.9732 8.9913 9.0007 9.0107 9.0534 9.0611 9.0699 9.0736 9.0875 9.0876 9.1735 9.1947 9.2081 9.2094 9.2252 9.2280 9.2659 9.2682 9.3856 9.3896 9.3965 9.3986 9.4418 9.4420 9.4577 9.4611 9.4904 9.4930 9.5906 9.6061 9.6139 9.6380 9.6524 9.6739 9.6768 9.6772 9.6939 9.6961 9.6968 9.7135 9.7662 9.7778 9.8116 9.8133 9.8856 9.8856 9.9144 9.9195 9.9371 9.9384 10.0696 10.0738 10.3136 10.3176 10.3935 10.4027 10.4622 10.4625 10.5331 10.5479 10.6763 10.6772 10.7153 10.7202 10.8616 10.8830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8938 0.7299 0.6027 0.2056 0.0824 0.0182 0.0147 0.0143 0.0042 0.0036 0.0034 0.0010 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 0.0000 0.0000 k = 0.0000 0.2309 0.1708 ( 12949 PWs) bands (ev): -5.2524 -5.2524 -5.0409 -5.0409 -4.3588 -4.3587 -4.0532 -4.0531 -3.8745 -3.8744 -3.8417 -3.8416 -3.6480 -3.6473 -3.6430 -3.6406 -3.6034 -3.6008 -3.5819 -3.5813 -3.3593 -3.3591 -3.3280 -3.3279 2.8950 2.8952 3.0710 3.0715 3.1713 3.1720 3.3605 3.3613 3.4444 3.4455 3.5475 3.5486 3.6564 3.6585 3.7578 3.7595 3.9600 3.9624 4.0493 4.0509 4.5703 4.5731 4.5846 4.5859 4.6963 4.6976 4.7017 4.7039 4.9557 4.9595 5.0663 5.0694 5.1603 5.1605 5.2285 5.2293 5.2430 5.2441 5.3408 5.3463 5.3848 5.3910 5.4103 5.4136 5.4777 5.4807 5.4939 5.4995 5.5423 5.5433 5.6336 5.6340 5.7827 5.7842 5.9274 5.9287 5.9991 6.0007 6.0048 6.0069 6.1780 6.1797 6.4424 6.4432 6.6685 6.6689 6.8359 6.8370 6.9237 6.9246 7.1535 7.1537 7.9617 7.9641 8.2037 8.2084 8.2574 8.2606 8.2647 8.2756 8.2791 8.2868 8.2952 8.3107 8.4325 8.4420 8.4522 8.4730 8.4768 8.4969 8.5777 8.5929 8.5944 8.6086 8.6416 8.6442 8.6945 8.7004 8.7147 8.7361 8.7579 8.7858 8.8052 8.8183 8.8328 8.8510 8.8606 8.8692 8.8814 8.8829 8.9231 8.9373 8.9675 8.9756 9.0163 9.0388 9.1073 9.1236 9.1371 9.1474 9.1849 9.1895 9.2306 9.2334 9.2493 9.2545 9.3090 9.3303 9.3343 9.3411 9.3502 9.3734 9.3877 9.3937 9.4244 9.4319 9.4445 9.4619 9.5203 9.5237 9.5356 9.5481 9.5642 9.5745 9.5857 9.6068 9.6182 9.6276 9.6814 9.6882 9.7116 9.7219 9.7307 9.7413 9.7546 9.7739 9.8213 9.8343 9.8945 9.9038 10.0451 10.0589 10.0839 10.0993 10.2550 10.2668 10.3027 10.3091 10.4595 10.4680 10.5068 10.5099 10.6597 10.6702 10.7241 10.7359 10.8324 10.8402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9991 0.9979 0.9948 0.9832 0.9650 0.9237 0.7201 0.5253 0.3567 0.0105 0.0064 0.0012 0.0005 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 12999 PWs) bands (ev): -4.9393 -4.9393 -4.4553 -4.4549 -4.4422 -4.4419 -4.3241 -4.3237 -4.0524 -4.0515 -3.9981 -3.9965 -3.8172 -3.8168 -3.7244 -3.7243 -3.6807 -3.6793 -3.6408 -3.6405 -3.5145 -3.5139 -3.3671 -3.3669 2.7899 2.7900 3.0470 3.0488 3.0539 3.0557 3.1298 3.1298 3.7321 3.7332 3.7498 3.7508 3.9001 3.9004 4.0057 4.0074 4.1509 4.1517 4.1939 4.1941 4.3079 4.3083 4.4809 4.4829 4.9344 4.9353 5.0281 5.0283 5.0522 5.0542 5.2079 5.2086 5.3588 5.3589 5.4504 5.4555 5.4855 5.4886 5.5706 5.5780 5.5839 5.5880 5.6540 5.6548 5.6703 5.6704 5.7225 5.7251 5.7322 5.7342 5.7532 5.7578 5.8217 5.8234 5.8289 5.8294 5.8882 5.8906 6.0038 6.0096 6.0414 6.0446 6.2427 6.2469 6.2566 6.2673 6.2682 6.2834 6.4965 6.4970 6.6670 6.6693 7.6813 7.6818 7.8293 7.8295 8.0271 8.0293 8.1388 8.1465 8.2201 8.2258 8.2583 8.2592 8.3494 8.3531 8.3999 8.4199 8.4536 8.4695 8.5235 8.5474 8.5615 8.5656 8.5913 8.5947 8.6859 8.7133 8.7340 8.7380 8.7534 8.7928 8.8076 8.8536 8.9243 8.9308 8.9744 8.9866 8.9912 9.0059 9.0414 9.0435 9.0815 9.0892 9.1017 9.1260 9.1278 9.1462 9.1503 9.1591 9.1647 9.1670 9.2029 9.2094 9.2349 9.2741 9.3304 9.3516 9.3568 9.3610 9.3702 9.3717 9.4095 9.4096 9.4118 9.4207 9.4253 9.4360 9.4930 9.4952 9.5446 9.5564 9.6153 9.6290 9.6773 9.6830 9.6979 9.7085 9.7516 9.7678 9.8015 9.8137 9.8528 9.8626 9.9052 9.9243 9.9648 9.9663 9.9973 10.0168 10.0553 10.0563 10.1586 10.1774 10.2496 10.2596 10.4056 10.4307 10.4468 10.4532 10.5538 10.5554 10.5726 10.5796 10.7452 10.7458 10.8490 10.8541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9960 0.9905 0.5791 0.3341 0.0142 0.0094 0.0032 0.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1708 ( 12980 PWs) bands (ev): -4.8760 -4.8760 -4.6972 -4.6971 -4.3274 -4.3273 -4.2142 -4.2138 -4.1080 -4.1077 -3.9390 -3.9385 -3.8041 -3.8035 -3.7569 -3.7564 -3.6858 -3.6845 -3.6622 -3.6615 -3.4800 -3.4795 -3.4068 -3.4066 2.7934 2.7937 2.8548 2.8552 3.2742 3.2746 3.4069 3.4079 3.6107 3.6123 3.7468 3.7484 3.8077 3.8094 3.8710 3.8721 3.9109 3.9134 4.0150 4.0167 4.6508 4.6551 4.7443 4.7524 4.9650 4.9674 5.0656 5.0700 5.1240 5.1255 5.2389 5.2406 5.2609 5.2656 5.3190 5.3219 5.4267 5.4287 5.4633 5.4714 5.4811 5.4850 5.5977 5.6005 5.7081 5.7135 5.7319 5.7367 5.7727 5.7741 5.7876 5.7907 5.8444 5.8480 5.8718 5.8800 5.9305 5.9384 5.9920 5.9931 6.0255 6.0312 6.0721 6.0798 6.3311 6.3518 6.4272 6.4405 6.4687 6.4826 6.6062 6.6171 7.7416 7.7427 7.8749 7.8778 7.9967 8.0023 8.0790 8.0797 8.1584 8.1759 8.1937 8.2033 8.3898 8.3933 8.4107 8.4300 8.4800 8.4919 8.5680 8.5800 8.5805 8.5973 8.6185 8.6290 8.6562 8.6851 8.7003 8.7193 8.8398 8.8432 8.8539 8.8776 8.8980 8.9136 8.9255 8.9269 8.9835 8.9907 9.0579 9.0609 9.0676 9.0729 9.0913 9.1027 9.1161 9.1230 9.1600 9.1660 9.1847 9.1984 9.2372 9.2528 9.2800 9.3037 9.3216 9.3365 9.3636 9.3763 9.3925 9.4017 9.4143 9.4177 9.4524 9.4599 9.4716 9.4771 9.5007 9.5074 9.5649 9.5745 9.5953 9.6027 9.6147 9.6233 9.6750 9.6953 9.7376 9.7594 9.7764 9.7927 9.8429 9.8497 9.8746 9.8851 9.9843 9.9979 10.0394 10.0429 10.0774 10.1102 10.1687 10.1808 10.2442 10.2506 10.3050 10.3187 10.3848 10.4099 10.4289 10.4502 10.5261 10.5541 10.5660 10.5742 10.7498 10.7529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9824 0.9650 0.8564 0.7762 0.5888 0.4331 0.0168 0.0038 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 12982 PWs) bands (ev): -5.0610 -5.0610 -4.5370 -4.5370 -4.5059 -4.5059 -4.1160 -4.1160 -3.9735 -3.9735 -3.9642 -3.9642 -3.8054 -3.8054 -3.7697 -3.7697 -3.7257 -3.7257 -3.5858 -3.5858 -3.5055 -3.5055 -3.3380 -3.3380 2.9570 2.9570 3.2120 3.2120 3.2380 3.2380 3.3219 3.3219 3.3353 3.3353 3.4140 3.4140 3.4330 3.4330 4.1720 4.1720 4.2543 4.2543 4.3001 4.3001 4.3554 4.3554 4.4667 4.4667 4.5410 4.5410 5.0679 5.0679 5.3035 5.3035 5.3384 5.3384 5.4115 5.4115 5.4353 5.4353 5.4451 5.4451 5.4699 5.4699 5.5072 5.5072 5.5224 5.5224 5.5700 5.5700 5.6591 5.6591 5.6839 5.6839 5.6970 5.6970 5.7130 5.7130 5.8312 5.8312 5.9290 5.9290 5.9384 5.9384 6.0383 6.0383 6.2033 6.2033 6.3829 6.3829 6.4118 6.4118 6.6393 6.6393 7.0094 7.0094 7.7028 7.7028 7.9507 7.9507 7.9877 7.9877 8.2085 8.2085 8.2338 8.2338 8.2504 8.2504 8.3204 8.3204 8.3403 8.3403 8.3632 8.3632 8.5954 8.5954 8.6491 8.6491 8.6685 8.6685 8.7087 8.7087 8.7553 8.7553 8.8262 8.8262 8.8453 8.8453 8.8822 8.8822 8.8961 8.8961 8.9987 8.9987 9.0500 9.0500 9.0658 9.0658 9.0954 9.0954 9.0998 9.0998 9.1352 9.1352 9.1675 9.1675 9.2352 9.2352 9.2862 9.2862 9.3019 9.3019 9.3286 9.3286 9.3534 9.3534 9.3560 9.3560 9.3986 9.3986 9.4247 9.4247 9.5272 9.5272 9.5679 9.5679 9.6265 9.6265 9.6738 9.6738 9.6952 9.6952 9.7206 9.7206 9.7844 9.7844 9.7982 9.7982 9.9202 9.9202 9.9687 9.9687 9.9846 9.9846 10.0082 10.0082 10.1611 10.1611 10.3080 10.3080 10.3649 10.3649 10.3864 10.3864 10.5771 10.5771 10.6005 10.6005 10.8226 10.8226 10.8568 10.8568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9782 0.9782 0.3770 0.3770 0.0184 0.0184 0.0039 0.0039 0.0006 0.0006 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1708 ( 12969 PWs) bands (ev): -4.9941 -4.9941 -4.8034 -4.8034 -4.2186 -4.2186 -4.0813 -4.0813 -4.0327 -4.0326 -3.9887 -3.9886 -3.8282 -3.8281 -3.8101 -3.8101 -3.6908 -3.6906 -3.6172 -3.6171 -3.4528 -3.4527 -3.3731 -3.3730 3.0961 3.0963 3.2013 3.2020 3.2072 3.2074 3.2439 3.2444 3.3034 3.3052 3.6012 3.6027 3.6053 3.6069 3.7301 3.7316 3.9285 3.9306 4.0279 4.0290 4.6467 4.6477 4.8239 4.8242 4.9320 4.9356 5.0604 5.0651 5.1785 5.1806 5.1855 5.1878 5.2970 5.3003 5.3501 5.3513 5.4828 5.4877 5.4932 5.4964 5.5598 5.5642 5.5924 5.5962 5.6255 5.6271 5.6375 5.6397 5.6728 5.6805 5.6892 5.6901 5.7199 5.7265 5.7870 5.7894 5.8772 5.8853 5.8986 5.8994 5.9864 5.9866 6.1537 6.1541 6.4004 6.4014 6.5635 6.5645 6.6696 6.6701 6.9040 6.9048 7.8136 7.8158 7.9696 7.9719 8.0227 8.0232 8.0681 8.0714 8.1077 8.1131 8.1344 8.1439 8.3863 8.3904 8.4637 8.4703 8.4858 8.4977 8.5988 8.6073 8.6205 8.6205 8.6509 8.6809 8.6969 8.7083 8.7371 8.7393 8.7676 8.7870 8.8215 8.8225 8.9079 8.9269 8.9352 8.9510 8.9710 8.9878 9.0177 9.0180 9.0492 9.0574 9.0654 9.0862 9.1310 9.1314 9.1347 9.1445 9.2196 9.2211 9.2809 9.2839 9.3053 9.3166 9.3350 9.3378 9.3507 9.3528 9.3817 9.3832 9.3902 9.4093 9.4130 9.4239 9.4351 9.4374 9.4814 9.4832 9.5184 9.5231 9.5765 9.5835 9.6319 9.6365 9.6961 9.6964 9.7209 9.7240 9.7727 9.7899 9.7932 9.8115 9.8362 9.8380 9.8933 9.8935 9.9293 9.9342 10.2127 10.2168 10.2329 10.2391 10.3052 10.3310 10.3526 10.3583 10.3863 10.3938 10.4355 10.4534 10.5383 10.5398 10.5831 10.5936 10.6539 10.6563 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9992 0.9596 0.9341 0.2879 0.2237 0.0036 0.0035 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 12958 PWs) bands (ev): -4.6668 -4.6668 -4.5261 -4.5261 -4.2960 -4.2960 -4.1677 -4.1677 -4.1485 -4.1485 -4.1147 -4.1147 -4.0554 -4.0554 -3.8397 -3.8397 -3.6680 -3.6680 -3.6345 -3.6345 -3.6087 -3.6087 -3.3613 -3.3613 3.1200 3.1200 3.2091 3.2091 3.2426 3.2426 3.5183 3.5183 3.6225 3.6225 3.7257 3.7257 3.8094 3.8094 3.8908 3.8908 3.9123 3.9123 4.0582 4.0582 4.1351 4.1351 4.3487 4.3487 4.3901 4.3901 4.7507 4.7507 4.8278 4.8278 5.4609 5.4609 5.4892 5.4892 5.5410 5.5410 5.5558 5.5558 5.6051 5.6051 5.6484 5.6484 5.6776 5.6776 5.7925 5.7925 5.8062 5.8062 5.8277 5.8277 5.8397 5.8397 5.9098 5.9098 6.0196 6.0196 6.0984 6.0984 6.1081 6.1081 6.1730 6.1730 6.2570 6.2570 6.3148 6.3148 6.3884 6.3884 6.4990 6.4990 6.5839 6.5839 7.5644 7.5644 7.7463 7.7463 7.8163 7.8163 8.0839 8.0839 8.1241 8.1241 8.1874 8.1874 8.2341 8.2341 8.2536 8.2536 8.2994 8.2994 8.5985 8.5985 8.6540 8.6540 8.6965 8.6965 8.7514 8.7514 8.7746 8.7746 8.8011 8.8011 8.8329 8.8329 8.8958 8.8958 8.9526 8.9526 9.0113 9.0113 9.0574 9.0574 9.0787 9.0787 9.0884 9.0884 9.1244 9.1244 9.1490 9.1490 9.1734 9.1734 9.2607 9.2607 9.2846 9.2846 9.3228 9.3228 9.3580 9.3580 9.3704 9.3704 9.3897 9.3897 9.4093 9.4093 9.4635 9.4635 9.5823 9.5823 9.6258 9.6258 9.6593 9.6593 9.6938 9.6938 9.7163 9.7163 9.7910 9.7910 9.8164 9.8164 9.8654 9.8654 9.9233 9.9233 10.0656 10.0656 10.0923 10.0923 10.1055 10.1055 10.1273 10.1273 10.3291 10.3291 10.3541 10.3541 10.4900 10.4900 10.5078 10.5078 10.5278 10.5278 10.5954 10.5954 10.6565 10.6565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9396 0.9396 0.3882 0.3882 0.0514 0.0514 0.0043 0.0043 0.0008 0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1708 ( 12981 PWs) bands (ev): -4.6153 -4.6152 -4.5043 -4.5043 -4.4242 -4.4240 -4.3199 -4.3198 -4.0676 -4.0674 -4.0156 -4.0155 -3.9589 -3.9588 -3.8521 -3.8520 -3.7141 -3.7140 -3.6761 -3.6760 -3.5288 -3.5287 -3.4121 -3.4121 3.0871 3.0873 3.0874 3.0875 3.4501 3.4505 3.5239 3.5250 3.5603 3.5608 3.6925 3.6930 3.7219 3.7250 3.9128 3.9133 4.0528 4.0530 4.0555 4.0563 4.1709 4.1732 4.1887 4.1913 4.7412 4.7414 4.8258 4.8268 4.8275 4.8277 5.1950 5.1962 5.2416 5.2425 5.2472 5.2480 5.5836 5.5853 5.6654 5.6673 5.7558 5.7579 5.7579 5.7595 5.7910 5.7920 5.8254 5.8266 5.8748 5.8766 5.9034 5.9039 5.9667 5.9710 6.0114 6.0178 6.0550 6.0631 6.1341 6.1355 6.2386 6.2414 6.2905 6.2912 6.3047 6.3126 6.3522 6.3571 6.4438 6.4551 6.5215 6.5290 7.6410 7.6418 7.7812 7.7828 7.8750 7.8761 7.8859 7.8933 7.9701 7.9833 8.0369 8.0430 8.3762 8.3834 8.4059 8.4231 8.4875 8.4913 8.5542 8.5572 8.5994 8.6148 8.6429 8.6522 8.7465 8.7492 8.7679 8.7693 8.8443 8.8466 8.8509 8.8613 8.9237 8.9382 8.9601 8.9679 8.9777 8.9861 8.9892 8.9980 9.0406 9.0506 9.0832 9.0915 9.1418 9.1442 9.1607 9.1733 9.2121 9.2204 9.2236 9.2429 9.2875 9.2886 9.3309 9.3384 9.3643 9.3764 9.4077 9.4127 9.4350 9.4351 9.4448 9.4456 9.4835 9.4886 9.5184 9.5191 9.5696 9.5758 9.5979 9.6003 9.6830 9.6933 9.7062 9.7176 9.7968 9.7987 9.8215 9.8326 9.8731 9.8938 9.9045 9.9125 10.0057 10.0059 10.0202 10.0313 10.1048 10.1095 10.1200 10.1268 10.2018 10.2023 10.2654 10.2783 10.4566 10.4586 10.4707 10.4742 10.6854 10.6928 10.7559 10.7653 10.8846 10.8865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9753 0.9617 0.8320 0.8049 0.0094 0.0044 0.0017 0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6196 ev ! total energy = -985.98195263 Ry Harris-Foulkes estimate = -985.98195263 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.24517160 Ry hartree contribution = 158.51944060 Ry xc contribution = -429.73913659 Ry ewald contribution = -713.51492214 Ry smearing contrib. (-TS) = -0.00216291 Ry convergence has been achieved in 13 iterations Writing output data file FeS.save init_run : 11.73s CPU 8.55s WALL ( 1 calls) electrons : 349.80s CPU 265.05s WALL ( 1 calls) Called by init_run: wfcinit : 9.96s CPU 7.47s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 265.18s CPU 219.25s WALL ( 14 calls) sum_band : 71.40s CPU 37.67s WALL ( 14 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.31s CPU 0.16s WALL ( 14 calls) newd : 12.92s CPU 7.84s WALL ( 14 calls) mix_rho : 0.31s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.75s CPU 0.91s WALL ( 290 calls) cegterg : 239.63s CPU 206.14s WALL ( 140 calls) Called by sum_band: sum_band:bec : 14.22s CPU 7.19s WALL ( 140 calls) addusdens : 4.11s CPU 2.76s WALL ( 14 calls) Called by *egterg: h_psi : 145.64s CPU 110.99s WALL ( 553 calls) s_psi : 28.26s CPU 28.29s WALL ( 553 calls) g_psi : 0.22s CPU 0.23s WALL ( 403 calls) cdiaghg : 44.12s CPU 44.80s WALL ( 533 calls) cegterg:over : 10.53s CPU 10.53s WALL ( 403 calls) cegterg:upda : 7.71s CPU 7.72s WALL ( 403 calls) cegterg:last : 3.36s CPU 3.36s WALL ( 140 calls) cdiaghg:chol : 2.96s CPU 3.02s WALL ( 533 calls) cdiaghg:inve : 2.26s CPU 2.29s WALL ( 533 calls) cdiaghg:para : 4.16s CPU 4.34s WALL ( 1066 calls) Called by h_psi: h_psi:vloc : 98.18s CPU 66.01s WALL ( 553 calls) h_psi:vnl : 46.70s CPU 44.39s WALL ( 553 calls) add_vuspsi : 22.99s CPU 23.15s WALL ( 553 calls) General routines calbec : 43.68s CPU 31.42s WALL ( 693 calls) fft : 0.98s CPU 0.50s WALL ( 428 calls) ffts : 0.10s CPU 0.06s WALL ( 112 calls) fftw : 120.50s CPU 76.23s WALL ( 365940 calls) interpolate : 0.26s CPU 0.14s WALL ( 112 calls) Parallel routines fft_scatter : 45.32s CPU 31.08s WALL ( 366480 calls) PWSCF : 6m 7.43s CPU 4m41.66s WALL This run was terminated on: 0:38:56 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=