Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:38 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 114 57 15 6825 2403 344 Max 115 58 16 6831 2428 348 Sum 8209 4105 1135 491537 173919 24933 bravais-lattice index = 14 lattice parameter (alat) = 13.6564 a.u. unit-cell volume = 1800.8984 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 13.656353 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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: 491537 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 173919 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 620, 154) NL pseudopotentials 2.25 Mb ( 310, 476) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6826) G-vector shells 0.01 Mb ( 1720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.83 Mb ( 620, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.24 Mb ( 476, 2, 154) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 127.98635, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 93.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 28.5 secs total energy = -1045.79076374 Ry Harris-Foulkes estimate = -1055.48091285 Ry estimated scf accuracy < 11.41853217 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-03, avg # of iterations = 4.8 total cpu time spent up to now is 55.1 secs total energy = -1039.94126135 Ry Harris-Foulkes estimate = -1083.20722362 Ry estimated scf accuracy < 174.30327186 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-03, avg # of iterations = 4.1 total cpu time spent up to now is 75.9 secs total energy = -1053.53539470 Ry Harris-Foulkes estimate = -1053.88071580 Ry estimated scf accuracy < 0.83309172 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 93.9 secs total energy = -1053.65327793 Ry Harris-Foulkes estimate = -1053.70195734 Ry estimated scf accuracy < 0.81966231 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.1 total cpu time spent up to now is 107.8 secs total energy = -1053.65020028 Ry Harris-Foulkes estimate = -1053.72314138 Ry estimated scf accuracy < 2.09147624 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.7 secs total energy = -1053.66988129 Ry Harris-Foulkes estimate = -1053.67859635 Ry estimated scf accuracy < 0.02818853 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 3.4 total cpu time spent up to now is 139.5 secs total energy = -1053.67558955 Ry Harris-Foulkes estimate = -1053.67797836 Ry estimated scf accuracy < 0.01003952 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-06, avg # of iterations = 1.6 total cpu time spent up to now is 153.7 secs total energy = -1053.67639756 Ry Harris-Foulkes estimate = -1053.67674074 Ry estimated scf accuracy < 0.00135703 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.7 total cpu time spent up to now is 172.2 secs total energy = -1053.67656752 Ry Harris-Foulkes estimate = -1053.67662505 Ry estimated scf accuracy < 0.00025292 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 4.0 total cpu time spent up to now is 190.1 secs total energy = -1053.67660612 Ry Harris-Foulkes estimate = -1053.67661941 Ry estimated scf accuracy < 0.00008949 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.7 total cpu time spent up to now is 204.3 secs total energy = -1053.67661219 Ry Harris-Foulkes estimate = -1053.67661644 Ry estimated scf accuracy < 0.00001323 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.6 total cpu time spent up to now is 221.4 secs total energy = -1053.67661424 Ry Harris-Foulkes estimate = -1053.67661570 Ry estimated scf accuracy < 0.00000572 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 236.0 secs total energy = -1053.67661497 Ry Harris-Foulkes estimate = -1053.67661507 Ry estimated scf accuracy < 0.00000067 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 4.1 total cpu time spent up to now is 254.3 secs total energy = -1053.67661507 Ry Harris-Foulkes estimate = -1053.67661511 Ry estimated scf accuracy < 0.00000039 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 1.1 total cpu time spent up to now is 268.3 secs total energy = -1053.67661508 Ry Harris-Foulkes estimate = -1053.67661509 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 282.4 secs total energy = -1053.67661508 Ry Harris-Foulkes estimate = -1053.67661510 Ry estimated scf accuracy < 0.00000076 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 296.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21883 PWs) bands (ev): -62.7736 -62.7736 -62.7685 -62.7685 -62.7685 -62.7685 -62.7685 -62.7685 -34.8265 -34.8265 -34.8265 -34.8265 -34.8265 -34.8265 -34.8197 -34.8197 -33.8637 -33.8637 -33.8637 -33.8637 -33.8574 -33.8574 -33.8574 -33.8574 -33.8413 -33.8413 -33.8350 -33.8350 -33.8245 -33.8245 -33.8245 -33.8245 -5.6113 -5.6113 -4.4209 -4.4209 -4.1021 -4.1021 -4.1021 -4.1021 -4.0975 -4.0975 -4.0474 -4.0474 -4.0474 -4.0474 -4.0439 -4.0439 -0.2291 -0.2291 -0.2291 -0.2291 -0.2054 -0.2054 -0.2054 -0.2054 0.3727 0.3727 0.4278 0.4278 0.4278 0.4278 0.4477 0.4477 0.4477 0.4477 0.4737 0.4737 1.7681 1.7681 2.5800 2.5800 2.9065 2.9065 2.9236 2.9236 2.9236 2.9236 4.1856 4.1856 4.1856 4.1856 4.9559 4.9559 4.9559 4.9559 5.5028 5.5028 5.5242 5.5242 5.5242 5.5242 5.7451 5.7451 5.7488 5.7488 5.7488 5.7488 6.0015 6.0015 6.0353 6.0353 6.0353 6.0353 6.4144 6.4144 6.4663 6.4663 6.4663 6.4663 7.6843 7.6843 7.7784 7.7784 7.7784 7.7784 7.8363 7.8363 7.9376 7.9376 7.9376 7.9376 8.3986 8.3986 8.3986 8.3986 8.3993 8.3993 8.7953 8.7953 8.7953 8.7953 8.8067 8.8067 8.8488 8.8488 8.8745 8.8745 8.8745 8.8745 11.0741 11.0741 11.0821 11.0821 11.0821 11.0821 11.1062 11.1062 11.1112 11.1112 11.1385 11.1385 11.1385 11.1387 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 0.3068 0.3068 0.3068 0.3068 0.1600 0.1600 0.0086 0.0086 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 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 ( 21776 PWs) bands (ev): -62.7693 -62.7693 -62.7679 -62.7679 -62.7674 -62.7674 -62.7674 -62.7674 -34.8263 -34.8263 -34.8263 -34.8263 -34.8256 -34.8256 -34.8199 -34.8199 -33.8633 -33.8633 -33.8624 -33.8624 -33.8580 -33.8580 -33.8571 -33.8571 -33.8399 -33.8399 -33.8341 -33.8341 -33.8260 -33.8260 -33.8242 -33.8242 -5.4805 -5.4805 -4.5650 -4.5650 -4.1926 -4.1926 -4.1222 -4.1222 -4.1202 -4.1202 -4.0315 -4.0315 -4.0283 -4.0283 -4.0125 -4.0125 -0.2756 -0.2756 -0.2457 -0.2457 -0.2311 -0.2311 -0.2045 -0.2045 0.3306 0.3306 0.3637 0.3637 0.4139 0.4139 0.4313 0.4313 0.4461 0.4461 0.4500 0.4500 2.1783 2.1783 2.8068 2.8068 3.1661 3.1661 3.1793 3.1793 3.4935 3.4935 4.1736 4.1736 4.1747 4.1747 4.8625 4.8625 4.8645 4.8645 5.1095 5.1095 5.3965 5.3965 5.4157 5.4157 5.4380 5.4380 5.5473 5.5473 5.5624 5.5624 5.5743 5.5743 6.0508 6.0508 6.0767 6.0767 6.3589 6.3589 6.3975 6.3975 6.5989 6.5989 6.7115 6.7115 7.5455 7.5455 7.5950 7.5950 8.0883 8.0883 8.0943 8.0943 8.0997 8.0997 8.6004 8.6004 8.6215 8.6215 8.6639 8.6639 8.7994 8.7994 8.8244 8.8244 8.8308 8.8308 8.8720 8.8720 8.8765 8.8765 8.9215 8.9215 10.5435 10.5435 10.7447 10.7447 10.7495 10.7495 10.8742 10.8742 10.8815 10.8815 10.8897 10.8897 11.0875 11.0875 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 0.9999 0.9999 0.2458 0.2458 0.0494 0.0494 0.0315 0.0315 0.0016 0.0016 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 21710 PWs) bands (ev): -62.7680 -62.7680 -62.7669 -62.7669 -62.7663 -62.7663 -62.7663 -62.7663 -34.8261 -34.8261 -34.8261 -34.8261 -34.8243 -34.8243 -34.8208 -34.8208 -33.8630 -33.8630 -33.8599 -33.8599 -33.8598 -33.8598 -33.8569 -33.8569 -33.8384 -33.8384 -33.8310 -33.8310 -33.8301 -33.8301 -33.8241 -33.8241 -5.2634 -5.2634 -4.8236 -4.8236 -4.2089 -4.2089 -4.1369 -4.1369 -4.1355 -4.1355 -4.0257 -4.0257 -4.0210 -4.0210 -4.0170 -4.0170 -0.3334 -0.3334 -0.2681 -0.2681 -0.2311 -0.2311 -0.2060 -0.2060 0.2754 0.2754 0.3367 0.3367 0.4027 0.4027 0.4206 0.4206 0.4430 0.4430 0.4496 0.4496 2.7108 2.7108 3.0219 3.0219 3.6238 3.6238 3.6424 3.6424 3.9844 3.9844 3.9844 3.9844 4.3140 4.3140 4.7181 4.7181 4.7228 4.7228 4.8980 4.8980 5.1073 5.1073 5.1484 5.1484 5.2564 5.2564 5.2641 5.2641 5.3388 5.3388 5.3592 5.3592 5.3717 5.3717 6.0467 6.0467 6.0756 6.0756 6.5760 6.5760 6.6023 6.6023 6.7368 6.7368 7.3183 7.3183 7.3770 7.3770 8.2093 8.2093 8.2161 8.2161 8.4356 8.4356 8.6235 8.6235 8.7102 8.7102 8.7536 8.7536 8.7969 8.7969 8.8782 8.8782 8.8799 8.8799 8.8800 8.8800 8.8981 8.8981 8.9503 8.9503 10.3524 10.3524 10.5324 10.5324 10.5410 10.5410 10.5717 10.5717 10.5811 10.5811 10.6885 10.6885 11.0158 11.0159 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 0.9957 0.9957 0.9042 0.9042 0.2822 0.2822 0.0010 0.0010 0.0009 0.0009 0.0009 0.0009 0.0002 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 k = 0.0000 0.2887-0.1021 ( 21776 PWs) bands (ev): -62.7693 -62.7693 -62.7679 -62.7679 -62.7674 -62.7674 -62.7674 -62.7674 -34.8263 -34.8263 -34.8263 -34.8263 -34.8256 -34.8256 -34.8199 -34.8199 -33.8633 -33.8633 -33.8624 -33.8624 -33.8580 -33.8580 -33.8571 -33.8571 -33.8399 -33.8399 -33.8341 -33.8341 -33.8260 -33.8260 -33.8242 -33.8242 -5.4805 -5.4805 -4.5650 -4.5650 -4.1926 -4.1926 -4.1222 -4.1222 -4.1202 -4.1202 -4.0315 -4.0315 -4.0282 -4.0282 -4.0125 -4.0125 -0.2756 -0.2756 -0.2457 -0.2457 -0.2311 -0.2311 -0.2045 -0.2045 0.3306 0.3306 0.3637 0.3637 0.4139 0.4139 0.4313 0.4313 0.4461 0.4461 0.4500 0.4500 2.1783 2.1783 2.8068 2.8068 3.1661 3.1661 3.1793 3.1793 3.4935 3.4935 4.1736 4.1736 4.1747 4.1747 4.8625 4.8625 4.8645 4.8645 5.1094 5.1094 5.3965 5.3965 5.4157 5.4157 5.4380 5.4380 5.5473 5.5473 5.5624 5.5624 5.5743 5.5743 6.0508 6.0508 6.0767 6.0767 6.3589 6.3589 6.3975 6.3975 6.5989 6.5989 6.7115 6.7115 7.5455 7.5455 7.5950 7.5950 8.0883 8.0883 8.0943 8.0943 8.0997 8.0997 8.6004 8.6004 8.6215 8.6215 8.6639 8.6639 8.7994 8.7994 8.8244 8.8244 8.8308 8.8308 8.8720 8.8720 8.8765 8.8765 8.9215 8.9215 10.5435 10.5435 10.7447 10.7447 10.7495 10.7495 10.8742 10.8742 10.8815 10.8815 10.8897 10.8897 11.0875 11.0875 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 0.9999 0.9999 0.2458 0.2458 0.0494 0.0494 0.0315 0.0315 0.0016 0.0016 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 21755 PWs) bands (ev): -62.7688 -62.7688 -62.7678 -62.7678 -62.7669 -62.7669 -62.7669 -62.7669 -34.8262 -34.8262 -34.8262 -34.8262 -34.8253 -34.8253 -34.8201 -34.8201 -33.8626 -33.8626 -33.8626 -33.8626 -33.8576 -33.8576 -33.8576 -33.8576 -33.8392 -33.8392 -33.8341 -33.8341 -33.8256 -33.8256 -33.8251 -33.8251 -5.4347 -5.4347 -4.5830 -4.5830 -4.1789 -4.1789 -4.1767 -4.1767 -4.1467 -4.1467 -4.1124 -4.1124 -3.9750 -3.9750 -3.9727 -3.9727 -0.2776 -0.2776 -0.2644 -0.2644 -0.2247 -0.2247 -0.2196 -0.2196 0.3328 0.3328 0.3513 0.3513 0.4085 0.4085 0.4135 0.4135 0.4321 0.4321 0.4491 0.4491 2.3500 2.3500 2.8603 2.8603 3.3638 3.3638 3.3805 3.3805 3.4063 3.4063 4.1694 4.1694 4.3031 4.3031 4.7326 4.7326 4.8891 4.8891 5.0794 5.0794 5.2083 5.2083 5.2255 5.2255 5.5436 5.5436 5.5472 5.5472 5.5646 5.5646 5.7065 5.7065 5.9863 5.9863 5.9890 5.9890 6.0314 6.0314 6.4516 6.4516 6.4920 6.4920 6.7522 6.7522 7.2926 7.2926 7.3220 7.3220 8.0701 8.0701 8.2286 8.2286 8.3562 8.3562 8.3831 8.3831 8.7522 8.7522 8.7594 8.7594 8.7941 8.7941 8.8169 8.8169 8.8183 8.8183 8.8825 8.8825 9.0486 9.0486 9.0554 9.0554 10.2510 10.2510 10.5095 10.5095 10.5222 10.5222 10.5456 10.5456 11.0125 11.0125 11.0323 11.0323 11.0325 11.0325 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 0.9128 0.9128 0.8610 0.8610 0.3250 0.3250 0.0829 0.0829 0.0753 0.0753 0.0007 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 k = 0.0000 0.2887-0.7144 ( 21764 PWs) bands (ev): -62.7688 -62.7688 -62.7683 -62.7683 -62.7674 -62.7674 -62.7669 -62.7669 -34.8263 -34.8263 -34.8262 -34.8262 -34.8240 -34.8240 -34.8214 -34.8214 -33.8627 -33.8627 -33.8609 -33.8609 -33.8592 -33.8592 -33.8574 -33.8574 -33.8377 -33.8377 -33.8328 -33.8328 -33.8288 -33.8288 -33.8251 -33.8251 -5.1991 -5.1991 -4.8169 -4.8169 -4.3331 -4.3331 -4.1852 -4.1852 -4.1345 -4.1345 -4.0347 -4.0347 -3.9858 -3.9858 -3.9710 -3.9710 -0.3465 -0.3465 -0.2717 -0.2717 -0.2337 -0.2337 -0.2149 -0.2149 0.2599 0.2599 0.3435 0.3435 0.3963 0.3963 0.4164 0.4164 0.4381 0.4381 0.4441 0.4441 2.9260 2.9260 3.1452 3.1452 3.6838 3.6838 3.8124 3.8124 4.0187 4.0187 4.1906 4.1906 4.2988 4.2988 4.4402 4.4402 4.6753 4.6753 4.7326 4.7326 4.8955 4.8955 5.2107 5.2107 5.2368 5.2368 5.3547 5.3547 5.4679 5.4679 5.4990 5.4990 5.6852 5.6852 5.8680 5.8680 5.9497 5.9497 6.3013 6.3013 6.4571 6.4571 6.6400 6.6400 6.8083 6.8083 7.1062 7.1062 8.2410 8.2410 8.4453 8.4453 8.4771 8.4771 8.6038 8.6038 8.7360 8.7360 8.7826 8.7826 8.8083 8.8083 8.8648 8.8648 8.9110 8.9110 8.9996 8.9996 9.1204 9.1204 9.1556 9.1556 10.1201 10.1201 10.1515 10.1515 10.2684 10.2684 10.4315 10.4315 10.6706 10.6706 10.7132 10.7132 10.7549 10.7549 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 0.9719 0.9719 0.5283 0.5283 0.1453 0.1453 0.0027 0.0027 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 ( 21745 PWs) bands (ev): -62.7689 -62.7689 -62.7675 -62.7675 -62.7675 -62.7675 -62.7660 -62.7660 -34.8263 -34.8263 -34.8261 -34.8261 -34.8244 -34.8244 -34.8209 -34.8209 -33.8629 -33.8629 -33.8612 -33.8612 -33.8588 -33.8588 -33.8572 -33.8572 -33.8384 -33.8384 -33.8328 -33.8328 -33.8283 -33.8283 -33.8246 -33.8246 -5.2929 -5.2929 -4.7288 -4.7288 -4.3441 -4.3441 -4.1341 -4.1341 -4.0908 -4.0908 -4.0471 -4.0471 -4.0214 -4.0214 -3.9738 -3.9738 -0.3365 -0.3365 -0.2595 -0.2595 -0.2265 -0.2265 -0.2167 -0.2167 0.2659 0.2659 0.3713 0.3713 0.3736 0.3736 0.4338 0.4338 0.4402 0.4402 0.4445 0.4445 2.6729 2.6729 3.0690 3.0690 3.4509 3.4509 3.8092 3.8092 4.0127 4.0127 4.1544 4.1544 4.2012 4.2012 4.2404 4.2404 4.7446 4.7446 4.8901 4.8901 4.9829 4.9829 5.3324 5.3324 5.3471 5.3471 5.4252 5.4252 5.5954 5.5954 5.6166 5.6166 5.7200 5.7200 5.8395 5.8395 6.0507 6.0507 6.4311 6.4311 6.4738 6.4738 6.6194 6.6194 6.7877 6.7877 7.3708 7.3708 8.2209 8.2209 8.4071 8.4071 8.4827 8.4827 8.5377 8.5377 8.7062 8.7062 8.7282 8.7282 8.7852 8.7852 8.8300 8.8300 8.8660 8.8660 8.9587 8.9587 9.0325 9.0325 9.1019 9.1019 10.3982 10.3982 10.4421 10.4421 10.5367 10.5367 10.5529 10.5529 10.5594 10.5594 10.6627 10.6627 10.6988 10.6988 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 0.9968 0.9968 0.9839 0.9839 0.4820 0.4820 0.0332 0.0332 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 k = 0.0000-0.5774 0.2041 ( 21710 PWs) bands (ev): -62.7680 -62.7680 -62.7669 -62.7669 -62.7663 -62.7663 -62.7663 -62.7663 -34.8261 -34.8261 -34.8261 -34.8261 -34.8243 -34.8243 -34.8208 -34.8208 -33.8630 -33.8630 -33.8599 -33.8599 -33.8598 -33.8598 -33.8569 -33.8569 -33.8384 -33.8384 -33.8310 -33.8310 -33.8301 -33.8301 -33.8241 -33.8241 -5.2634 -5.2634 -4.8236 -4.8236 -4.2089 -4.2089 -4.1369 -4.1369 -4.1355 -4.1355 -4.0257 -4.0257 -4.0210 -4.0210 -4.0170 -4.0170 -0.3334 -0.3334 -0.2681 -0.2681 -0.2311 -0.2311 -0.2060 -0.2060 0.2754 0.2754 0.3367 0.3367 0.4027 0.4027 0.4207 0.4207 0.4430 0.4430 0.4496 0.4496 2.7108 2.7108 3.0219 3.0219 3.6238 3.6238 3.6424 3.6424 3.9844 3.9844 3.9844 3.9844 4.3140 4.3140 4.7181 4.7181 4.7228 4.7228 4.8980 4.8980 5.1073 5.1073 5.1484 5.1484 5.2564 5.2564 5.2641 5.2641 5.3388 5.3388 5.3592 5.3592 5.3717 5.3717 6.0467 6.0467 6.0756 6.0756 6.5760 6.5760 6.6023 6.6023 6.7368 6.7368 7.3183 7.3183 7.3770 7.3770 8.2093 8.2093 8.2161 8.2161 8.4355 8.4355 8.6235 8.6235 8.7102 8.7102 8.7536 8.7536 8.7969 8.7969 8.8782 8.8782 8.8800 8.8800 8.8800 8.8800 8.8981 8.8981 8.9503 8.9503 10.3524 10.3524 10.5324 10.5324 10.5410 10.5410 10.5717 10.5717 10.5811 10.5811 10.6885 10.6885 11.0159 11.0160 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 0.9957 0.9957 0.9042 0.9042 0.2822 0.2822 0.0010 0.0010 0.0009 0.0009 0.0009 0.0009 0.0002 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 k = 0.0000-0.5774 0.5103 ( 21764 PWs) bands (ev): -62.7688 -62.7688 -62.7683 -62.7683 -62.7674 -62.7674 -62.7669 -62.7669 -34.8263 -34.8263 -34.8262 -34.8262 -34.8240 -34.8240 -34.8214 -34.8214 -33.8627 -33.8627 -33.8609 -33.8609 -33.8592 -33.8592 -33.8574 -33.8574 -33.8377 -33.8377 -33.8328 -33.8328 -33.8288 -33.8288 -33.8251 -33.8251 -5.1991 -5.1991 -4.8169 -4.8169 -4.3331 -4.3331 -4.1852 -4.1852 -4.1345 -4.1345 -4.0347 -4.0347 -3.9858 -3.9858 -3.9710 -3.9710 -0.3465 -0.3465 -0.2717 -0.2717 -0.2337 -0.2337 -0.2149 -0.2149 0.2599 0.2599 0.3435 0.3435 0.3963 0.3963 0.4164 0.4164 0.4381 0.4381 0.4441 0.4441 2.9260 2.9260 3.1452 3.1452 3.6838 3.6838 3.8124 3.8124 4.0187 4.0187 4.1906 4.1906 4.2988 4.2988 4.4402 4.4402 4.6753 4.6753 4.7326 4.7326 4.8955 4.8955 5.2107 5.2107 5.2368 5.2368 5.3547 5.3547 5.4679 5.4679 5.4990 5.4990 5.6852 5.6852 5.8680 5.8680 5.9497 5.9497 6.3013 6.3013 6.4571 6.4571 6.6400 6.6400 6.8083 6.8083 7.1062 7.1062 8.2410 8.2410 8.4453 8.4453 8.4771 8.4771 8.6038 8.6038 8.7360 8.7360 8.7826 8.7826 8.8083 8.8083 8.8648 8.8648 8.9110 8.9110 8.9996 8.9996 9.1204 9.1204 9.1556 9.1556 10.1201 10.1201 10.1515 10.1515 10.2684 10.2684 10.4315 10.4315 10.6706 10.6706 10.7132 10.7132 10.7549 10.7549 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 0.9719 0.9719 0.5283 0.5283 0.1453 0.1453 0.0027 0.0027 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 ( 21732 PWs) bands (ev): -62.7674 -62.7674 -62.7674 -62.7674 -62.7672 -62.7672 -62.7672 -62.7672 -34.8263 -34.8263 -34.8263 -34.8263 -34.8225 -34.8225 -34.8225 -34.8225 -33.8616 -33.8616 -33.8616 -33.8616 -33.8583 -33.8583 -33.8583 -33.8583 -33.8352 -33.8352 -33.8352 -33.8352 -33.8268 -33.8268 -33.8268 -33.8268 -5.0032 -5.0032 -5.0032 -5.0032 -4.2181 -4.2181 -4.2181 -4.2181 -4.1837 -4.1837 -4.1837 -4.1837 -3.9390 -3.9390 -3.9390 -3.9390 -0.3224 -0.3224 -0.3224 -0.3224 -0.2271 -0.2271 -0.2271 -0.2271 0.2922 0.2922 0.2922 0.2922 0.3981 0.3981 0.3981 0.3981 0.4442 0.4442 0.4442 0.4442 3.2272 3.2272 3.2272 3.2272 3.9027 3.9027 3.9027 3.9027 4.0569 4.0569 4.0569 4.0569 4.6135 4.6135 4.6135 4.6135 4.7924 4.7924 4.7924 4.7924 4.9334 4.9334 4.9334 4.9334 5.0209 5.0209 5.0210 5.0210 5.3069 5.3069 5.3069 5.3069 5.6564 5.6564 5.6564 5.6564 6.0345 6.0345 6.0345 6.0345 6.6180 6.6180 6.6180 6.6180 6.8707 6.8707 6.8707 6.8707 8.1883 8.1883 8.1883 8.1883 8.6729 8.6729 8.6729 8.6729 8.7854 8.7854 8.7854 8.7854 8.9132 8.9132 8.9132 8.9132 9.0403 9.0403 9.0403 9.0403 9.2705 9.2705 9.2705 9.2705 9.8262 9.8262 9.8262 9.8262 9.9651 9.9651 9.9652 9.9652 10.9349 10.9349 10.9518 10.9518 10.9521 10.9521 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 0.9997 0.9997 0.9997 0.9997 0.4779 0.4779 0.4779 0.4779 0.0001 0.0001 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 21764 PWs) bands (ev): -62.7688 -62.7688 -62.7683 -62.7683 -62.7674 -62.7674 -62.7669 -62.7669 -34.8263 -34.8263 -34.8262 -34.8262 -34.8240 -34.8240 -34.8214 -34.8214 -33.8627 -33.8627 -33.8609 -33.8609 -33.8592 -33.8592 -33.8574 -33.8574 -33.8377 -33.8377 -33.8328 -33.8328 -33.8288 -33.8288 -33.8251 -33.8251 -5.1991 -5.1991 -4.8169 -4.8169 -4.3331 -4.3331 -4.1852 -4.1852 -4.1345 -4.1345 -4.0347 -4.0347 -3.9859 -3.9859 -3.9710 -3.9710 -0.3465 -0.3465 -0.2717 -0.2717 -0.2337 -0.2337 -0.2149 -0.2149 0.2599 0.2599 0.3435 0.3435 0.3963 0.3963 0.4164 0.4164 0.4381 0.4381 0.4441 0.4441 2.9260 2.9260 3.1452 3.1452 3.6838 3.6838 3.8124 3.8124 4.0187 4.0187 4.1906 4.1906 4.2988 4.2988 4.4402 4.4402 4.6753 4.6753 4.7326 4.7326 4.8955 4.8955 5.2107 5.2107 5.2368 5.2368 5.3547 5.3547 5.4679 5.4679 5.4990 5.4990 5.6852 5.6852 5.8680 5.8680 5.9497 5.9497 6.3013 6.3013 6.4571 6.4571 6.6400 6.6400 6.8083 6.8083 7.1062 7.1062 8.2410 8.2410 8.4453 8.4453 8.4771 8.4771 8.6038 8.6038 8.7360 8.7360 8.7826 8.7826 8.8083 8.8083 8.8648 8.8648 8.9110 8.9110 8.9996 8.9996 9.1204 9.1204 9.1556 9.1556 10.1201 10.1201 10.1515 10.1515 10.2684 10.2684 10.4315 10.4315 10.6706 10.6706 10.7132 10.7132 10.7549 10.7549 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 0.9719 0.9719 0.5283 0.5283 0.1453 0.1453 0.0027 0.0027 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 ( 21745 PWs) bands (ev): -62.7689 -62.7689 -62.7675 -62.7675 -62.7675 -62.7675 -62.7660 -62.7660 -34.8263 -34.8263 -34.8261 -34.8261 -34.8244 -34.8244 -34.8209 -34.8209 -33.8629 -33.8629 -33.8612 -33.8612 -33.8588 -33.8588 -33.8572 -33.8572 -33.8384 -33.8384 -33.8328 -33.8328 -33.8284 -33.8284 -33.8245 -33.8245 -5.2929 -5.2929 -4.7288 -4.7288 -4.3441 -4.3441 -4.1341 -4.1341 -4.0908 -4.0908 -4.0471 -4.0471 -4.0214 -4.0214 -3.9738 -3.9738 -0.3365 -0.3365 -0.2595 -0.2595 -0.2265 -0.2265 -0.2167 -0.2167 0.2659 0.2659 0.3713 0.3713 0.3736 0.3736 0.4338 0.4338 0.4402 0.4402 0.4445 0.4445 2.6729 2.6729 3.0690 3.0690 3.4509 3.4509 3.8092 3.8092 4.0127 4.0127 4.1544 4.1544 4.2012 4.2012 4.2404 4.2404 4.7446 4.7446 4.8901 4.8901 4.9829 4.9829 5.3324 5.3324 5.3471 5.3471 5.4252 5.4252 5.5954 5.5954 5.6166 5.6166 5.7200 5.7200 5.8395 5.8395 6.0507 6.0507 6.4311 6.4311 6.4738 6.4738 6.6194 6.6194 6.7877 6.7877 7.3708 7.3708 8.2209 8.2209 8.4071 8.4071 8.4827 8.4827 8.5377 8.5377 8.7062 8.7062 8.7282 8.7282 8.7852 8.7852 8.8300 8.8300 8.8660 8.8660 8.9587 8.9587 9.0325 9.0325 9.1019 9.1019 10.3982 10.3982 10.4421 10.4421 10.5367 10.5367 10.5529 10.5529 10.5594 10.5594 10.6627 10.6627 10.6988 10.6988 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 0.9968 0.9968 0.9839 0.9839 0.4820 0.4820 0.0332 0.0332 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 k = 0.2500-0.7217-0.2041 ( 21756 PWs) bands (ev): -62.7686 -62.7686 -62.7686 -62.7686 -62.7669 -62.7669 -62.7668 -62.7668 -34.8262 -34.8262 -34.8262 -34.8262 -34.8227 -34.8227 -34.8227 -34.8227 -33.8624 -33.8624 -33.8601 -33.8601 -33.8601 -33.8601 -33.8575 -33.8575 -33.8367 -33.8367 -33.8327 -33.8327 -33.8294 -33.8294 -33.8256 -33.8256 -4.9924 -4.9924 -4.9918 -4.9918 -4.3353 -4.3353 -4.3339 -4.3339 -4.0181 -4.0181 -4.0171 -4.0171 -3.9996 -3.9996 -3.9991 -3.9991 -0.3662 -0.3662 -0.2736 -0.2736 -0.2285 -0.2285 -0.2239 -0.2239 0.2413 0.2413 0.3456 0.3456 0.4014 0.4014 0.4179 0.4179 0.4260 0.4260 0.4432 0.4432 3.2929 3.2929 3.3019 3.3019 3.7056 3.7056 3.7084 3.7084 4.2379 4.2379 4.2425 4.2425 4.4756 4.4756 4.4784 4.4784 4.6492 4.6492 4.6513 4.6513 4.7407 4.7407 4.7596 4.7596 5.2793 5.2793 5.2868 5.2868 5.5483 5.5483 5.5736 5.5736 5.6616 5.6616 5.6752 5.6752 6.1355 6.1355 6.1502 6.1502 6.4874 6.4874 6.4937 6.4937 6.6524 6.6524 6.6718 6.6718 8.4640 8.4640 8.4834 8.4834 8.5394 8.5394 8.5486 8.5486 8.7042 8.7042 8.7299 8.7299 8.8672 8.8672 8.8846 8.8846 9.0506 9.0506 9.0729 9.0729 9.2132 9.2132 9.2279 9.2279 10.0702 10.0702 10.0741 10.0741 10.1671 10.1671 10.1745 10.1745 10.5980 10.5980 10.6100 10.6100 10.7971 10.7972 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 0.9972 0.9972 0.9818 0.9818 0.0022 0.0022 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 the Fermi energy is 8.7842 ev ! total energy = -1053.67661509 Ry Harris-Foulkes estimate = -1053.67661509 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.40857292 Ry hartree contribution = 327.69416534 Ry xc contribution = -165.45580184 Ry ewald contribution = -673.50419253 Ry smearing contrib. (-TS) = -0.00221313 Ry convergence has been achieved in 17 iterations Writing output data file Cr2CdS4.save init_run : 6.49s CPU 6.69s WALL ( 1 calls) electrons : 280.40s CPU 286.78s WALL ( 1 calls) Called by init_run: wfcinit : 5.55s CPU 5.60s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 233.20s CPU 235.21s WALL ( 17 calls) sum_band : 41.49s CPU 43.59s WALL ( 17 calls) v_of_rho : 0.48s CPU 0.50s WALL ( 18 calls) v_h : 0.04s CPU 0.04s WALL ( 18 calls) v_xc : 0.43s CPU 0.45s WALL ( 18 calls) newd : 4.78s CPU 6.90s WALL ( 18 calls) mix_rho : 0.30s CPU 0.35s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.67s WALL ( 455 calls) cegterg : 221.68s CPU 223.54s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.77s WALL ( 221 calls) addusdens : 2.62s CPU 4.40s WALL ( 17 calls) Called by *egterg: h_psi : 163.36s CPU 165.04s WALL ( 861 calls) s_psi : 12.86s CPU 12.79s WALL ( 861 calls) g_psi : 0.20s CPU 0.18s WALL ( 627 calls) cdiaghg : 28.85s CPU 28.95s WALL ( 848 calls) cegterg:over : 7.68s CPU 7.76s WALL ( 627 calls) cegterg:upda : 6.10s CPU 6.11s WALL ( 627 calls) cegterg:last : 2.75s CPU 2.73s WALL ( 221 calls) cdiaghg:chol : 1.46s CPU 1.40s WALL ( 848 calls) cdiaghg:inve : 1.09s CPU 1.10s WALL ( 848 calls) cdiaghg:para : 2.12s CPU 2.17s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 137.82s CPU 139.38s WALL ( 861 calls) h_psi:vnl : 25.22s CPU 25.29s WALL ( 861 calls) add_vuspsi : 12.74s CPU 12.81s WALL ( 861 calls) General routines calbec : 17.42s CPU 17.43s WALL ( 1082 calls) fft : 1.25s CPU 1.35s WALL ( 542 calls) ffts : 0.13s CPU 0.13s WALL ( 140 calls) fftw : 155.50s CPU 157.28s WALL ( 397260 calls) interpolate : 0.42s CPU 0.44s WALL ( 140 calls) Parallel routines fft_scatter : 74.98s CPU 76.18s WALL ( 397942 calls) PWSCF : 4m56.14s CPU 5m 5.36s WALL This run was terminated on: 6: 2:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=