Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:18 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 43 25 7 1696 756 121 Max 44 26 8 1701 782 126 Sum 3129 1847 545 122255 55429 8813 bravais-lattice index = 14 lattice parameter (alat) = 11.8895 a.u. unit-cell volume = 1560.9801 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 11.889520 celldm(2)= 1.000000 celldm(3)= 1.091285 celldm(4)= 0.366067 celldm(5)= 0.366067 celldm(6)= -0.026072 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.026072 0.999660 0.000000 ) a(3) = ( 0.399483 0.410038 0.929078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.026081 -0.441489 ) b(2) = ( 0.000000 1.000340 -0.441489 ) b(3) = ( 0.000000 0.000000 1.076336 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.2690841), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5381682), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500850 -0.1103722), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500850 0.1587118), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500850 -0.6485404), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500850 -0.3794563), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5001700 0.2207445), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5001700 0.4898286), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5001700 -0.3174237), wk = 0.0156250 k( 11) = ( 0.2500000 0.0065202 -0.1103722), wk = 0.0312500 k( 12) = ( 0.2500000 0.0065202 0.1587118), wk = 0.0312500 k( 13) = ( 0.2500000 0.0065202 -0.6485404), wk = 0.0312500 k( 14) = ( 0.2500000 0.0065202 -0.3794563), wk = 0.0312500 k( 15) = ( 0.2500000 0.2566052 -0.2207445), wk = 0.0312500 k( 16) = ( 0.2500000 0.2566052 0.0483396), wk = 0.0312500 k( 17) = ( 0.2500000 0.2566052 -0.7589127), wk = 0.0312500 k( 18) = ( 0.2500000 0.2566052 -0.4898286), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4936499 0.1103722), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4936499 0.3794563), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4936499 -0.4277959), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4936499 -0.1587118), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2435649 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2435649 0.2690841), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2435649 -0.5381682), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2435649 -0.2690841), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0130403 0.2207445), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0130403 0.4898286), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0130403 -0.3174237), wk = 0.0156250 k( 30) = ( -0.5000000 0.2370447 0.1103722), wk = 0.0312500 k( 31) = ( -0.5000000 0.2370447 0.3794563), wk = 0.0312500 k( 32) = ( -0.5000000 0.2370447 -0.4277959), wk = 0.0312500 k( 33) = ( -0.5000000 0.2370447 -0.1587118), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5132103 0.4414890), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5132103 0.7105731), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5132103 -0.0966792), wk = 0.0156250 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 122255 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 55429 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 200, 62) NL pseudopotentials 0.42 Mb ( 100, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1697) G-vector shells 0.01 Mb ( 1668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 200, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.51 Mb ( 272, 2, 62) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.96104, renormalised to 52.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 23.5 secs total energy = -241.21866033 Ry Harris-Foulkes estimate = -241.67373665 Ry estimated scf accuracy < 0.64174717 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.0 secs total energy = -241.38926016 Ry Harris-Foulkes estimate = -241.73285379 Ry estimated scf accuracy < 0.71596147 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 41.8 secs total energy = -241.53636117 Ry Harris-Foulkes estimate = -241.53886102 Ry estimated scf accuracy < 0.00706878 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 4.9 total cpu time spent up to now is 54.4 secs total energy = -241.53903091 Ry Harris-Foulkes estimate = -241.53936491 Ry estimated scf accuracy < 0.00112357 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 4.2 total cpu time spent up to now is 65.2 secs total energy = -241.53925225 Ry Harris-Foulkes estimate = -241.53928651 Ry estimated scf accuracy < 0.00008875 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 negative rho (up, down): 2.198E-06 0.000E+00 total cpu time spent up to now is 74.6 secs total energy = -241.53928019 Ry Harris-Foulkes estimate = -241.53927508 Ry estimated scf accuracy < 0.00000513 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 3.0 negative rho (up, down): 6.117E-06 0.000E+00 total cpu time spent up to now is 84.6 secs total energy = -241.53928544 Ry Harris-Foulkes estimate = -241.53928306 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.6 negative rho (up, down): 1.826E-05 0.000E+00 total cpu time spent up to now is 94.1 secs total energy = -241.53928726 Ry Harris-Foulkes estimate = -241.53928631 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 3.0 negative rho (up, down): 2.680E-05 0.000E+00 total cpu time spent up to now is 104.7 secs total energy = -241.53928890 Ry Harris-Foulkes estimate = -241.53928873 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 negative rho (up, down): 3.015E-05 0.000E+00 total cpu time spent up to now is 115.4 secs total energy = -241.53928936 Ry Harris-Foulkes estimate = -241.53928931 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-11, avg # of iterations = 3.0 negative rho (up, down): 3.017E-05 0.000E+00 total cpu time spent up to now is 125.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6895 PWs) bands (ev): -25.1444 -25.1444 -25.1347 -25.1347 -9.3995 -9.3995 -8.8986 -8.8986 -8.8667 -8.8667 -8.6584 -8.6584 -8.6295 -8.6295 -8.6057 -8.6057 -8.5869 -8.5869 -7.6875 -7.6875 -7.6780 -7.6780 -7.5686 -7.5686 -4.6034 -4.6034 -2.8087 -2.8087 -0.4991 -0.4991 0.0098 0.0098 0.6058 0.6058 0.6927 0.6927 0.9522 0.9522 2.5170 2.5170 2.5585 2.5585 2.5736 2.5736 2.8141 2.8141 3.0525 3.0525 3.1196 3.1196 3.6010 3.6010 6.3378 6.3378 7.8423 7.8423 8.1955 8.1955 8.4466 8.4466 8.5983 8.5984 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 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 0.2691 ( 6912 PWs) bands (ev): -25.1430 -25.1430 -25.1362 -25.1362 -9.3138 -9.3138 -8.9020 -8.9020 -8.8350 -8.8350 -8.6718 -8.6718 -8.6124 -8.6124 -8.5882 -8.5882 -8.5569 -8.5569 -8.1975 -8.1975 -7.5894 -7.5894 -7.4301 -7.4301 -4.2615 -4.2615 -2.9786 -2.9786 -0.3325 -0.3325 -0.0123 -0.0123 0.1499 0.1499 1.1220 1.1220 1.2391 1.2391 1.6888 1.6888 2.5509 2.5509 2.7500 2.7500 2.8377 2.8377 2.9057 2.9057 3.3933 3.3933 3.5461 3.5461 6.4913 6.4913 7.6373 7.6373 7.9995 7.9995 8.2385 8.2385 8.4237 8.4237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5382 ( 6928 PWs) bands (ev): -25.1396 -25.1396 -25.1396 -25.1396 -9.0513 -9.0513 -9.0513 -9.0513 -8.7931 -8.7931 -8.7931 -8.7931 -8.5947 -8.5947 -8.5947 -8.5947 -8.4484 -8.4484 -8.4484 -8.4484 -7.5175 -7.5175 -7.5173 -7.5173 -3.5511 -3.5511 -3.5511 -3.5511 -0.1257 -0.1257 -0.1256 -0.1256 0.5458 0.5458 0.5459 0.5459 1.5429 1.5429 1.5429 1.5429 2.6997 2.6997 2.6998 2.6998 2.7919 2.7919 2.7920 2.7920 3.2877 3.2877 3.2877 3.2877 7.4456 7.4456 7.4456 7.4456 7.7850 7.7850 7.7851 7.7851 8.5113 8.5113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.1104 ( 6921 PWs) bands (ev): -25.1435 -25.1435 -25.1356 -25.1356 -9.4605 -9.4605 -8.9222 -8.9222 -8.8287 -8.8287 -8.6887 -8.6887 -8.6260 -8.6260 -8.5836 -8.5836 -8.5295 -8.5295 -7.7116 -7.7116 -7.6327 -7.6327 -7.5586 -7.5586 -4.6981 -4.6981 -2.8803 -2.8803 -0.4659 -0.4659 0.0747 0.0747 0.6627 0.6627 0.9733 0.9733 1.1661 1.1661 2.3175 2.3175 2.4783 2.4783 2.5303 2.5303 2.7956 2.7956 2.9362 2.9362 3.2914 3.2914 3.6630 3.6630 6.2145 6.2145 7.2015 7.2015 7.7490 7.7490 8.0726 8.0726 8.2876 8.2876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501 0.1587 ( 6911 PWs) bands (ev): -25.1432 -25.1432 -25.1359 -25.1359 -9.3083 -9.3083 -8.9246 -8.9246 -8.8635 -8.8635 -8.6962 -8.6962 -8.6567 -8.6567 -8.5919 -8.5919 -8.5656 -8.5656 -8.0892 -8.0892 -7.5295 -7.5295 -7.4131 -7.4131 -4.3648 -4.3648 -3.1093 -3.1093 -0.2747 -0.2747 0.0520 0.0520 0.3599 0.3599 1.1815 1.1815 1.4155 1.4155 1.7997 1.7997 2.4609 2.4609 2.6410 2.6410 2.7303 2.7303 2.8303 2.8303 3.4034 3.4034 3.6900 3.6900 6.4711 6.4711 6.9800 6.9800 7.7310 7.7310 7.9459 7.9459 8.3119 8.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.6485 ( 6930 PWs) bands (ev): -25.1410 -25.1410 -25.1381 -25.1381 -9.1266 -9.1266 -9.0009 -9.0009 -8.8447 -8.8447 -8.7440 -8.7440 -8.6390 -8.6390 -8.5977 -8.5977 -8.4960 -8.4960 -8.3733 -8.3733 -7.5116 -7.5116 -7.4223 -7.4223 -3.6782 -3.6782 -3.6394 -3.6394 -0.1347 -0.1347 0.2194 0.2194 0.4517 0.4517 0.5836 0.5836 1.5486 1.5486 1.8380 1.8380 2.5455 2.5455 2.6514 2.6514 2.7804 2.7804 2.8445 2.8445 3.3246 3.3246 3.3437 3.3437 6.7216 6.7216 7.3538 7.3538 7.5422 7.5422 7.7447 7.7447 8.1896 8.1896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2501-0.3795 ( 6912 PWs) bands (ev): -25.1415 -25.1415 -25.1376 -25.1376 -9.3778 -9.3778 -8.9366 -8.9366 -8.8100 -8.8100 -8.6993 -8.6993 -8.6117 -8.6117 -8.5826 -8.5826 -8.4664 -8.4664 -8.1392 -8.1392 -7.6295 -7.6295 -7.4138 -7.4138 -4.3503 -4.3503 -3.0647 -3.0647 -0.2799 -0.2799 0.0325 0.0325 0.4597 0.4597 1.0622 1.0622 1.4696 1.4696 1.8201 1.8201 2.3733 2.3733 2.6710 2.6710 2.7930 2.7930 2.9363 2.9363 3.3064 3.3064 3.5413 3.5413 6.5004 6.5004 7.0541 7.0541 7.7446 7.7446 7.9888 7.9888 8.1659 8.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002 0.2207 ( 6932 PWs) bands (ev): -25.1423 -25.1423 -25.1368 -25.1368 -9.5127 -9.5127 -8.9490 -8.9490 -8.7969 -8.7969 -8.7116 -8.7116 -8.6088 -8.6088 -8.5829 -8.5829 -8.4586 -8.4586 -7.7049 -7.7049 -7.6853 -7.6853 -7.4959 -7.4959 -4.7834 -4.7834 -2.9424 -2.9424 -0.4388 -0.4388 0.1083 0.1083 0.7041 0.7041 1.1535 1.1535 1.5317 1.5317 2.2426 2.2426 2.3413 2.3413 2.5340 2.5340 2.8122 2.8122 2.8284 2.8284 3.4235 3.4235 3.7696 3.7696 5.9119 5.9119 6.5525 6.5525 6.9217 6.9217 7.9833 7.9833 8.1667 8.1668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002 0.4898 ( 6924 PWs) bands (ev): -25.1420 -25.1420 -25.1371 -25.1371 -9.3763 -9.3763 -8.9641 -8.9641 -8.8351 -8.8351 -8.7070 -8.7070 -8.6426 -8.6426 -8.5872 -8.5872 -8.4877 -8.4877 -8.0405 -8.0405 -7.5873 -7.5873 -7.3817 -7.3817 -4.4447 -4.4447 -3.1840 -3.1840 -0.2304 -0.2304 0.0714 0.0714 0.6565 0.6565 1.1623 1.1623 1.5427 1.5427 2.0738 2.0738 2.2579 2.2579 2.5848 2.5848 2.7659 2.7659 2.8134 2.8134 3.3314 3.3314 3.7739 3.7739 5.9218 5.9218 6.7336 6.7336 7.1285 7.1285 7.8531 7.8531 8.1367 8.1367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.3174 ( 6920 PWs) bands (ev): -25.1415 -25.1415 -25.1375 -25.1375 -9.1785 -9.1785 -8.9697 -8.9697 -8.8192 -8.8192 -8.7770 -8.7770 -8.6702 -8.6702 -8.5922 -8.5922 -8.5509 -8.5509 -8.3013 -8.3013 -7.5041 -7.5041 -7.3387 -7.3387 -3.7967 -3.7967 -3.7166 -3.7166 -0.1097 -0.1097 0.4239 0.4239 0.4439 0.4439 0.6079 0.6079 1.6101 1.6101 2.0930 2.0930 2.5009 2.5009 2.6546 2.6546 2.7056 2.7056 2.8767 2.8767 3.4160 3.4160 3.4382 3.4382 5.8583 5.8583 7.0061 7.0061 7.3827 7.3827 7.4952 7.4952 7.8481 7.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0065-0.1104 ( 6921 PWs) bands (ev): -25.1435 -25.1435 -25.1356 -25.1356 -9.4605 -9.4605 -8.9222 -8.9222 -8.8287 -8.8287 -8.6887 -8.6887 -8.6260 -8.6260 -8.5836 -8.5836 -8.5295 -8.5295 -7.7116 -7.7116 -7.6326 -7.6326 -7.5587 -7.5587 -4.6981 -4.6981 -2.8803 -2.8803 -0.4659 -0.4659 0.0747 0.0747 0.6626 0.6626 0.9733 0.9733 1.1662 1.1662 2.3176 2.3176 2.4783 2.4783 2.5302 2.5302 2.7957 2.7957 2.9362 2.9362 3.2915 3.2915 3.6630 3.6630 6.2145 6.2145 7.2016 7.2016 7.7490 7.7490 8.0726 8.0726 8.2876 8.2876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0065 0.1587 ( 6911 PWs) bands (ev): -25.1432 -25.1432 -25.1359 -25.1359 -9.3083 -9.3083 -8.9246 -8.9246 -8.8635 -8.8635 -8.6962 -8.6962 -8.6567 -8.6567 -8.5919 -8.5919 -8.5656 -8.5656 -8.0892 -8.0892 -7.5294 -7.5294 -7.4132 -7.4132 -4.3648 -4.3648 -3.1093 -3.1093 -0.2747 -0.2747 0.0519 0.0519 0.3599 0.3599 1.1815 1.1815 1.4156 1.4156 1.7997 1.7997 2.4609 2.4609 2.6410 2.6410 2.7303 2.7303 2.8304 2.8304 3.4034 3.4034 3.6900 3.6900 6.4711 6.4711 6.9800 6.9800 7.7310 7.7310 7.9459 7.9459 8.3119 8.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0065-0.6485 ( 6930 PWs) bands (ev): -25.1410 -25.1410 -25.1381 -25.1381 -9.1267 -9.1267 -9.0008 -9.0008 -8.8447 -8.8447 -8.7440 -8.7440 -8.6390 -8.6390 -8.5977 -8.5977 -8.4959 -8.4959 -8.3734 -8.3734 -7.5114 -7.5114 -7.4224 -7.4224 -3.6782 -3.6782 -3.6394 -3.6394 -0.1348 -0.1348 0.2194 0.2194 0.4517 0.4517 0.5836 0.5836 1.5486 1.5486 1.8381 1.8381 2.5455 2.5455 2.6514 2.6514 2.7804 2.7804 2.8446 2.8446 3.3246 3.3246 3.3437 3.3437 6.7216 6.7216 7.3539 7.3539 7.5422 7.5422 7.7447 7.7447 8.1897 8.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0065-0.3795 ( 6912 PWs) bands (ev): -25.1415 -25.1415 -25.1376 -25.1376 -9.3778 -9.3778 -8.9366 -8.9366 -8.8100 -8.8100 -8.6993 -8.6993 -8.6117 -8.6117 -8.5826 -8.5826 -8.4664 -8.4664 -8.1392 -8.1392 -7.6294 -7.6294 -7.4139 -7.4139 -4.3503 -4.3503 -3.0647 -3.0647 -0.2799 -0.2799 0.0325 0.0325 0.4597 0.4597 1.0622 1.0622 1.4696 1.4696 1.8201 1.8201 2.3733 2.3733 2.6710 2.6710 2.7930 2.7930 2.9363 2.9363 3.3064 3.3064 3.5413 3.5413 6.5004 6.5004 7.0541 7.0541 7.7446 7.7446 7.9888 7.9888 8.1659 8.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2566-0.2207 ( 6916 PWs) bands (ev): -25.1423 -25.1423 -25.1367 -25.1367 -9.5081 -9.5081 -8.9276 -8.9276 -8.8340 -8.8340 -8.6777 -8.6777 -8.6487 -8.6487 -8.5868 -8.5868 -8.4514 -8.4514 -7.6918 -7.6918 -7.6438 -7.6438 -7.5337 -7.5337 -4.7928 -4.7928 -2.9501 -2.9501 -0.4297 -0.4297 0.2021 0.2021 0.8479 0.8479 1.1563 1.1563 1.2911 1.2911 2.1320 2.1320 2.4174 2.4174 2.4568 2.4568 2.8206 2.8206 2.8832 2.8832 3.3991 3.3991 3.7153 3.7153 6.1005 6.1005 6.9371 6.9371 7.3032 7.3032 7.5522 7.5522 7.7767 7.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2566 0.0483 ( 6923 PWs) bands (ev): -25.1429 -25.1429 -25.1361 -25.1361 -9.3565 -9.3565 -8.9485 -8.9485 -8.8865 -8.8865 -8.7125 -8.7125 -8.6460 -8.6460 -8.6096 -8.6096 -8.4772 -8.4772 -8.0002 -8.0002 -7.5361 -7.5361 -7.4249 -7.4249 -4.4655 -4.4655 -3.1951 -3.1951 -0.2307 -0.2307 0.3383 0.3383 0.4114 0.4114 1.2270 1.2270 1.5007 1.5007 2.1452 2.1452 2.2435 2.2435 2.4374 2.4374 2.6498 2.6498 2.7830 2.7830 3.3605 3.3605 3.7885 3.7885 6.5194 6.5194 6.9146 6.9146 6.9689 6.9689 7.7887 7.7887 8.0052 8.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2566-0.7589 ( 6921 PWs) bands (ev): -25.1416 -25.1416 -25.1375 -25.1375 -9.0998 -9.0998 -9.0161 -9.0161 -8.9259 -8.9259 -8.7640 -8.7640 -8.6527 -8.6527 -8.6150 -8.6150 -8.4483 -8.4483 -8.3428 -8.3428 -7.4227 -7.4227 -7.4133 -7.4133 -3.7671 -3.7671 -3.7627 -3.7627 0.0865 0.0865 0.3292 0.3292 0.4591 0.4591 0.5536 0.5536 1.6438 1.6438 2.0889 2.0889 2.4134 2.4134 2.4607 2.4607 2.8592 2.8592 2.8904 2.8904 3.2407 3.2407 3.5210 3.5210 6.5278 6.5278 6.7418 6.7418 7.3230 7.3230 7.5397 7.5397 7.9665 7.9665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2566-0.4898 ( 6908 PWs) bands (ev): -25.1400 -25.1400 -25.1390 -25.1390 -9.3719 -9.3719 -8.9494 -8.9494 -8.8705 -8.8705 -8.7088 -8.7088 -8.6235 -8.6235 -8.6050 -8.6050 -8.4440 -8.4440 -8.0854 -8.0854 -7.5428 -7.5428 -7.4155 -7.4155 -4.4399 -4.4399 -3.1904 -3.1904 -0.1781 -0.1781 0.1618 0.1618 0.6807 0.6807 1.1522 1.1522 1.5703 1.5703 1.8461 1.8461 2.1951 2.1951 2.4506 2.4506 2.9475 2.9475 2.9926 2.9926 3.2968 3.2968 3.5949 3.5949 6.4439 6.4439 6.6736 6.6736 7.1944 7.1944 7.6534 7.6534 7.8806 7.8806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4936 0.1104 ( 6924 PWs) bands (ev): -25.1415 -25.1415 -25.1374 -25.1374 -9.4942 -9.4942 -8.9533 -8.9533 -8.8665 -8.8665 -8.7242 -8.7242 -8.6433 -8.6433 -8.5960 -8.5960 -8.4471 -8.4471 -7.6345 -7.6345 -7.5830 -7.5830 -7.5001 -7.5001 -4.8825 -4.8825 -3.0766 -3.0766 -0.3736 -0.3736 0.3927 0.3927 0.9335 0.9335 1.1206 1.1206 1.6453 1.6453 2.0544 2.0544 2.3781 2.3781 2.4420 2.4420 2.8534 2.8534 2.8678 2.8678 3.4404 3.4404 3.8903 3.8903 5.7992 5.7992 6.3544 6.3544 6.7483 6.7483 7.0167 7.0167 7.5254 7.5254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4936 0.3795 ( 6935 PWs) bands (ev): -25.1415 -25.1415 -25.1375 -25.1375 -9.4066 -9.4066 -8.9755 -8.9755 -8.8511 -8.8511 -8.7334 -8.7334 -8.6528 -8.6528 -8.5970 -8.5970 -8.4118 -8.4118 -8.0021 -8.0021 -7.5676 -7.5676 -7.3637 -7.3637 -4.5507 -4.5507 -3.2625 -3.2625 -0.2116 -0.2116 0.3906 0.3906 0.7213 0.7213 1.2139 1.2139 1.5240 1.5240 1.9928 1.9928 2.5091 2.5091 2.6046 2.6046 2.6832 2.6832 2.7405 2.7405 3.3230 3.3230 3.8323 3.8323 5.8172 5.8172 6.6101 6.6101 6.8488 6.8488 7.0559 7.0559 7.6724 7.6724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4936-0.4278 ( 6913 PWs) bands (ev): -25.1409 -25.1409 -25.1380 -25.1380 -9.1686 -9.1686 -9.0564 -9.0564 -8.8899 -8.8899 -8.7897 -8.7897 -8.6506 -8.6506 -8.6115 -8.6115 -8.3903 -8.3903 -8.2808 -8.2808 -7.4544 -7.4544 -7.3693 -7.3693 -3.8741 -3.8741 -3.8308 -3.8308 0.2243 0.2243 0.4571 0.4571 0.4862 0.4862 0.6666 0.6666 1.6669 1.6669 1.9610 1.9610 2.5502 2.5502 2.7003 2.7003 2.7854 2.7854 2.8429 2.8429 3.2718 3.2718 3.5514 3.5514 5.7524 5.7524 6.5428 6.5428 7.0615 7.0615 7.3820 7.3820 7.5647 7.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4936-0.1587 ( 6914 PWs) bands (ev): -25.1410 -25.1410 -25.1379 -25.1379 -9.3536 -9.3536 -8.9606 -8.9606 -8.9099 -8.9099 -8.7467 -8.7467 -8.6462 -8.6462 -8.6102 -8.6102 -8.4486 -8.4486 -8.0375 -8.0375 -7.4813 -7.4813 -7.3566 -7.3566 -4.5392 -4.5392 -3.3005 -3.3005 -0.1669 -0.1669 0.3122 0.3122 0.7940 0.7940 1.2764 1.2764 1.4784 1.4784 1.8941 1.8941 2.3588 2.3588 2.5633 2.5633 2.8531 2.8531 2.9787 2.9787 3.3634 3.3634 3.7785 3.7785 5.7497 5.7497 6.4094 6.4094 6.8725 6.8725 7.0356 7.0356 7.6739 7.6739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2436-0.0000 ( 6907 PWs) bands (ev): -25.1430 -25.1430 -25.1361 -25.1361 -9.4411 -9.4411 -8.9405 -8.9405 -8.8856 -8.8856 -8.7124 -8.7124 -8.6553 -8.6553 -8.5963 -8.5963 -8.5018 -8.5018 -7.6242 -7.6242 -7.6022 -7.6022 -7.5197 -7.5197 -4.7972 -4.7972 -3.0179 -3.0179 -0.4048 -0.4048 0.3265 0.3265 0.8577 0.8577 0.9587 0.9587 1.3159 1.3159 2.2369 2.2369 2.3784 2.3784 2.4755 2.4755 2.8216 2.8216 2.9578 2.9578 3.3126 3.3126 3.7547 3.7547 6.1618 6.1618 6.8634 6.8634 7.1982 7.1982 7.4631 7.4631 7.6940 7.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2436 0.2691 ( 6921 PWs) bands (ev): -25.1420 -25.1420 -25.1371 -25.1371 -9.3616 -9.3616 -8.9426 -8.9426 -8.8455 -8.8455 -8.7312 -8.7312 -8.6538 -8.6538 -8.5947 -8.5947 -8.4749 -8.4749 -8.0877 -8.0877 -7.5329 -7.5329 -7.3762 -7.3762 -4.4585 -4.4585 -3.1867 -3.1867 -0.2380 -0.2380 0.2720 0.2720 0.4987 0.4987 1.2671 1.2671 1.3964 1.3964 1.7890 1.7890 2.5088 2.5088 2.6306 2.6306 2.7774 2.7774 2.8965 2.8965 3.3480 3.3480 3.6379 3.6379 6.3375 6.3375 6.7714 6.7714 7.0136 7.0136 7.5964 7.5964 7.8740 7.8740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2436-0.5382 ( 6922 PWs) bands (ev): -25.1395 -25.1395 -25.1395 -25.1395 -9.1306 -9.1306 -9.1041 -9.1041 -8.8394 -8.8394 -8.7623 -8.7623 -8.6362 -8.6362 -8.5996 -8.5996 -8.3723 -8.3723 -8.3546 -8.3546 -7.4606 -7.4606 -7.4572 -7.4572 -3.7559 -3.7559 -3.7557 -3.7557 0.2023 0.2023 0.2261 0.2261 0.5450 0.5450 0.5718 0.5718 1.7097 1.7097 1.7159 1.7159 2.6533 2.6533 2.6567 2.6567 2.7594 2.7594 2.7707 2.7707 3.3220 3.3220 3.3226 3.3226 6.6056 6.6056 6.6764 6.6764 7.4658 7.4658 7.5882 7.5882 7.9576 7.9589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2436-0.2691 ( 6921 PWs) bands (ev): -25.1420 -25.1420 -25.1371 -25.1371 -9.3616 -9.3616 -8.9426 -8.9426 -8.8455 -8.8455 -8.7312 -8.7312 -8.6538 -8.6538 -8.5947 -8.5947 -8.4749 -8.4749 -8.0877 -8.0877 -7.5329 -7.5329 -7.3762 -7.3762 -4.4585 -4.4585 -3.1867 -3.1867 -0.2380 -0.2380 0.2720 0.2720 0.4987 0.4987 1.2670 1.2670 1.3964 1.3964 1.7891 1.7891 2.5088 2.5088 2.6305 2.6305 2.7775 2.7775 2.8964 2.8964 3.3481 3.3481 3.6379 3.6379 6.3375 6.3375 6.7714 6.7714 7.0136 7.0136 7.5964 7.5964 7.8741 7.8741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0130 0.2207 ( 6932 PWs) bands (ev): -25.1423 -25.1423 -25.1368 -25.1368 -9.5127 -9.5127 -8.9490 -8.9490 -8.7969 -8.7969 -8.7116 -8.7116 -8.6088 -8.6088 -8.5829 -8.5829 -8.4586 -8.4586 -7.7047 -7.7047 -7.6853 -7.6853 -7.4960 -7.4960 -4.7834 -4.7834 -2.9424 -2.9424 -0.4388 -0.4388 0.1083 0.1083 0.7040 0.7040 1.1535 1.1535 1.5317 1.5317 2.2427 2.2427 2.3412 2.3412 2.5340 2.5340 2.8122 2.8122 2.8285 2.8285 3.4236 3.4236 3.7696 3.7696 5.9119 5.9119 6.5525 6.5525 6.9217 6.9217 7.9833 7.9833 8.1667 8.1668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0130 0.4898 ( 6924 PWs) bands (ev): -25.1420 -25.1420 -25.1371 -25.1371 -9.3763 -9.3763 -8.9642 -8.9642 -8.8351 -8.8351 -8.7070 -8.7070 -8.6426 -8.6426 -8.5872 -8.5872 -8.4876 -8.4876 -8.0406 -8.0406 -7.5871 -7.5871 -7.3818 -7.3818 -4.4447 -4.4447 -3.1840 -3.1840 -0.2305 -0.2305 0.0714 0.0714 0.6565 0.6565 1.1623 1.1623 1.5427 1.5427 2.0738 2.0738 2.2579 2.2579 2.5849 2.5849 2.7659 2.7659 2.8135 2.8135 3.3314 3.3314 3.7740 3.7740 5.9218 5.9218 6.7336 6.7336 7.1285 7.1285 7.8530 7.8530 8.1367 8.1367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0130-0.3174 ( 6920 PWs) bands (ev): -25.1415 -25.1415 -25.1375 -25.1375 -9.1786 -9.1786 -8.9697 -8.9697 -8.8191 -8.8191 -8.7770 -8.7770 -8.6702 -8.6702 -8.5922 -8.5922 -8.5508 -8.5508 -8.3014 -8.3014 -7.5039 -7.5039 -7.3388 -7.3388 -3.7967 -3.7967 -3.7166 -3.7166 -0.1098 -0.1098 0.4238 0.4238 0.4440 0.4440 0.6079 0.6079 1.6101 1.6101 2.0930 2.0930 2.5008 2.5008 2.6546 2.6546 2.7057 2.7057 2.8768 2.8768 3.4160 3.4160 3.4381 3.4381 5.8584 5.8584 7.0061 7.0061 7.3827 7.3827 7.4952 7.4952 7.8480 7.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2370 0.1104 ( 6924 PWs) bands (ev): -25.1415 -25.1415 -25.1374 -25.1374 -9.4942 -9.4942 -8.9533 -8.9533 -8.8665 -8.8665 -8.7243 -8.7243 -8.6433 -8.6433 -8.5960 -8.5960 -8.4471 -8.4471 -7.6345 -7.6345 -7.5829 -7.5829 -7.5002 -7.5002 -4.8825 -4.8825 -3.0766 -3.0766 -0.3736 -0.3736 0.3926 0.3926 0.9335 0.9335 1.1206 1.1206 1.6454 1.6454 2.0544 2.0544 2.3781 2.3781 2.4420 2.4420 2.8535 2.8535 2.8678 2.8678 3.4404 3.4404 3.8903 3.8903 5.7992 5.7992 6.3544 6.3544 6.7483 6.7483 7.0167 7.0167 7.5253 7.5253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2370 0.3795 ( 6935 PWs) bands (ev): -25.1415 -25.1415 -25.1375 -25.1375 -9.4066 -9.4066 -8.9755 -8.9755 -8.8511 -8.8511 -8.7334 -8.7334 -8.6528 -8.6528 -8.5970 -8.5970 -8.4118 -8.4118 -8.0021 -8.0021 -7.5676 -7.5676 -7.3638 -7.3638 -4.5507 -4.5507 -3.2625 -3.2625 -0.2116 -0.2116 0.3906 0.3906 0.7213 0.7213 1.2139 1.2139 1.5240 1.5240 1.9928 1.9928 2.5090 2.5090 2.6047 2.6047 2.6832 2.6832 2.7406 2.7406 3.3230 3.3230 3.8323 3.8323 5.8172 5.8172 6.6101 6.6101 6.8488 6.8488 7.0559 7.0559 7.6723 7.6723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2370-0.4278 ( 6913 PWs) bands (ev): -25.1409 -25.1409 -25.1380 -25.1380 -9.1686 -9.1686 -9.0563 -9.0563 -8.8899 -8.8899 -8.7897 -8.7897 -8.6506 -8.6506 -8.6115 -8.6115 -8.3902 -8.3902 -8.2808 -8.2808 -7.4543 -7.4543 -7.3694 -7.3694 -3.8741 -3.8741 -3.8308 -3.8308 0.2242 0.2242 0.4571 0.4571 0.4861 0.4861 0.6666 0.6666 1.6668 1.6668 1.9610 1.9610 2.5502 2.5502 2.7003 2.7003 2.7854 2.7854 2.8430 2.8430 3.2718 3.2718 3.5514 3.5514 5.7524 5.7524 6.5427 6.5427 7.0616 7.0616 7.3820 7.3820 7.5647 7.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2370-0.1587 ( 6914 PWs) bands (ev): -25.1410 -25.1410 -25.1379 -25.1379 -9.3536 -9.3536 -8.9606 -8.9606 -8.9099 -8.9099 -8.7467 -8.7467 -8.6462 -8.6462 -8.6102 -8.6102 -8.4486 -8.4486 -8.0375 -8.0375 -7.4812 -7.4812 -7.3567 -7.3567 -4.5392 -4.5392 -3.3005 -3.3005 -0.1669 -0.1669 0.3122 0.3122 0.7940 0.7940 1.2764 1.2764 1.4784 1.4784 1.8941 1.8941 2.3587 2.3587 2.5634 2.5634 2.8531 2.8531 2.9788 2.9788 3.3634 3.3634 3.7785 3.7785 5.7497 5.7497 6.4094 6.4094 6.8725 6.8725 7.0356 7.0356 7.6739 7.6739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5132 0.4415 ( 6946 PWs) bands (ev): -25.1402 -25.1402 -25.1387 -25.1387 -9.4704 -9.4704 -8.9852 -8.9852 -8.9192 -8.9192 -8.7583 -8.7583 -8.6241 -8.6241 -8.6190 -8.6190 -8.4303 -8.4303 -7.5750 -7.5750 -7.5237 -7.5237 -7.4738 -7.4738 -4.9723 -4.9723 -3.1981 -3.1981 -0.3093 -0.3093 0.7139 0.7139 0.9093 0.9093 1.1849 1.1849 1.7979 1.7979 2.0013 2.0013 2.4016 2.4016 2.4605 2.4605 2.8668 2.8668 2.8712 2.8712 3.5023 3.5023 4.0900 4.0900 5.5910 5.5910 5.8283 5.8283 6.4898 6.4898 6.6047 6.6047 6.7423 6.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5132 0.7106 ( 6924 PWs) bands (ev): -25.1400 -25.1400 -25.1389 -25.1389 -9.3923 -9.3923 -8.9754 -8.9754 -8.8864 -8.8864 -8.7857 -8.7857 -8.6641 -8.6641 -8.6022 -8.6022 -8.3974 -8.3974 -7.9959 -7.9959 -7.4806 -7.4806 -7.3240 -7.3240 -4.6364 -4.6364 -3.3683 -3.3683 -0.1894 -0.1894 0.6425 0.6425 0.8216 0.8216 1.3077 1.3077 1.4635 1.4635 1.9315 1.9315 2.5707 2.5707 2.6417 2.6417 2.7955 2.7955 2.9162 2.9162 3.3675 3.3675 3.9291 3.9291 5.5909 5.5909 5.7543 5.7543 6.6476 6.6476 6.7965 6.7965 6.9752 6.9752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5132-0.0967 ( 6956 PWs) bands (ev): -25.1395 -25.1395 -25.1395 -25.1395 -9.1530 -9.1530 -9.1530 -9.1530 -8.8522 -8.8522 -8.8522 -8.8522 -8.6281 -8.6281 -8.6281 -8.6281 -8.2739 -8.2739 -8.2738 -8.2738 -7.4037 -7.4037 -7.4035 -7.4035 -3.9391 -3.9391 -3.9391 -3.9391 0.4784 0.4784 0.4784 0.4784 0.6616 0.6616 0.6616 0.6616 1.7720 1.7720 1.7720 1.7720 2.7103 2.7103 2.7103 2.7103 2.8004 2.8004 2.8005 2.8005 3.4985 3.4985 3.4986 3.4986 5.6558 5.6558 5.6558 5.6558 6.9936 6.9936 6.9936 6.9936 7.4736 7.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4009 ev ! total energy = -241.53928946 Ry Harris-Foulkes estimate = -241.53928942 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.85122487 Ry hartree contribution = 47.10197720 Ry xc contribution = -67.50170050 Ry ewald contribution = -165.28834129 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KSbS2.save init_run : 3.68s CPU 3.88s WALL ( 1 calls) electrons : 109.64s CPU 111.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.25s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 93.22s CPU 94.38s WALL ( 11 calls) sum_band : 14.70s CPU 14.88s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.67s CPU 1.70s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 828 calls) cegterg : 90.16s CPU 91.13s WALL ( 396 calls) Called by sum_band: sum_band:bec : 3.47s CPU 3.45s WALL ( 396 calls) addusdens : 0.95s CPU 0.96s WALL ( 11 calls) Called by *egterg: h_psi : 57.29s CPU 58.21s WALL ( 1688 calls) s_psi : 4.22s CPU 4.19s WALL ( 1688 calls) g_psi : 0.04s CPU 0.05s WALL ( 1256 calls) cdiaghg : 24.95s CPU 24.94s WALL ( 1652 calls) cegterg:over : 2.82s CPU 2.89s WALL ( 1256 calls) cegterg:upda : 1.54s CPU 1.59s WALL ( 1256 calls) cegterg:last : 0.57s CPU 0.56s WALL ( 396 calls) cdiaghg:chol : 1.04s CPU 0.99s WALL ( 1652 calls) cdiaghg:inve : 0.49s CPU 0.56s WALL ( 1652 calls) cdiaghg:para : 1.63s CPU 1.69s WALL ( 3304 calls) Called by h_psi: h_psi:vloc : 49.15s CPU 50.00s WALL ( 1688 calls) h_psi:vnl : 8.11s CPU 8.14s WALL ( 1688 calls) add_vuspsi : 4.34s CPU 4.30s WALL ( 1688 calls) General routines calbec : 5.04s CPU 5.11s WALL ( 2084 calls) fft : 0.21s CPU 0.22s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 56.19s CPU 57.23s WALL ( 331696 calls) interpolate : 0.10s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 41.35s CPU 41.68s WALL ( 332144 calls) PWSCF : 2m 0.55s CPU 2m13.15s WALL This run was terminated on: 6:55:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=