Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:20 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 72 45 12 3812 1907 277 Max 73 46 13 3816 1935 283 Sum 5193 3301 917 274605 138439 20141 bravais-lattice index = 14 lattice parameter (alat) = 15.7736 a.u. unit-cell volume = 3507.8298 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 44.0000 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)= 15.773631 celldm(2)= 1.000000 celldm(3)= 1.066485 celldm(4)= 0.265535 celldm(5)= 0.265535 celldm(6)= -0.331442 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.331442 0.943476 0.000000 ) a(3) = ( 0.283189 0.399640 0.947355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.351299 -0.447121 ) b(2) = ( 0.000000 1.059911 -0.447121 ) b(3) = ( 0.000000 0.000000 1.055570 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3518567), wk = 0.0740741 k( 3) = ( 0.0000000 0.3533036 -0.1490404), wk = 0.0740741 k( 4) = ( 0.0000000 0.3533036 0.2028163), wk = 0.0740741 k( 5) = ( 0.0000000 0.3533036 -0.5008972), wk = 0.0740741 k( 6) = ( 0.3333333 0.1170997 -0.1490404), wk = 0.0740741 k( 7) = ( 0.3333333 0.1170997 0.2028163), wk = 0.0740741 k( 8) = ( 0.3333333 0.1170997 -0.5008972), wk = 0.0740741 k( 9) = ( 0.3333333 0.4704034 -0.2980808), wk = 0.0740741 k( 10) = ( 0.3333333 0.4704034 0.0537759), wk = 0.0740741 k( 11) = ( 0.3333333 0.4704034 -0.6499376), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2362039 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2362039 0.3518567), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2362039 -0.3518567), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 274605 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 138439 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 496, 118) NL pseudopotentials 1.80 Mb ( 248, 476) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3814) G-vector shells 0.03 Mb ( 3712) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 496, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.71 Mb ( 476, 2, 118) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 97.88459, renormalised to 98.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 7.0 total cpu time spent up to now is 37.7 secs total energy = -547.53817845 Ry Harris-Foulkes estimate = -547.66715956 Ry estimated scf accuracy < 0.26594176 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 4.7 total cpu time spent up to now is 52.2 secs total energy = -547.56682590 Ry Harris-Foulkes estimate = -547.62957963 Ry estimated scf accuracy < 0.11040945 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.6 total cpu time spent up to now is 66.1 secs total energy = -547.59014068 Ry Harris-Foulkes estimate = -547.62026870 Ry estimated scf accuracy < 0.07568170 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 2.6 total cpu time spent up to now is 77.8 secs total energy = -547.60565291 Ry Harris-Foulkes estimate = -547.60623121 Ry estimated scf accuracy < 0.00283045 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 9.0 total cpu time spent up to now is 97.1 secs total energy = -547.60615632 Ry Harris-Foulkes estimate = -547.60619250 Ry estimated scf accuracy < 0.00010519 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 109.7 secs total energy = -547.60619165 Ry Harris-Foulkes estimate = -547.60619795 Ry estimated scf accuracy < 0.00002091 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 121.5 secs total energy = -547.60619840 Ry Harris-Foulkes estimate = -547.60619768 Ry estimated scf accuracy < 0.00000124 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 134.3 secs total energy = -547.60619888 Ry Harris-Foulkes estimate = -547.60619892 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.1 total cpu time spent up to now is 145.3 secs total energy = -547.60619894 Ry Harris-Foulkes estimate = -547.60619893 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 157.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17325 PWs) bands (ev): -26.5776 -26.5776 -26.5685 -26.5685 -26.4992 -26.4992 -26.4970 -26.4970 -26.2687 -26.2687 -26.2678 -26.2678 -10.2859 -10.2859 -10.2566 -10.2566 -10.2128 -10.2128 -10.1986 -10.1986 -10.0397 -10.0397 -10.0250 -10.0250 -9.9986 -9.9986 -9.9768 -9.9768 -9.9738 -9.9738 -9.9616 -9.9616 -9.9519 -9.9519 -9.9229 -9.9229 -9.9213 -9.9213 -9.9036 -9.9036 -9.7200 -9.7200 -9.7125 -9.7125 -9.6981 -9.6981 -9.6768 -9.6768 -7.6792 -7.6792 -7.0445 -7.0445 -6.2224 -6.2224 -6.2192 -6.2192 -6.1825 -6.1825 -6.1756 -6.1756 -3.6459 -3.6459 -1.7740 -1.7740 0.3129 0.3129 0.3637 0.3637 0.6423 0.6423 0.6854 0.6854 1.0170 1.0170 1.8779 1.8779 2.0873 2.0873 2.1934 2.1934 2.2697 2.2697 2.3801 2.3801 2.4231 2.4231 2.6773 2.6773 2.8333 2.8333 2.9554 2.9554 3.1669 3.1669 3.2725 3.2725 3.3837 3.3837 5.8705 5.8705 6.2974 6.2974 6.4182 6.4182 6.6443 6.6443 6.9297 6.9297 7.2162 7.2162 7.5645 7.5645 7.5769 7.5769 7.7674 7.7675 7.8888 7.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3519 ( 17299 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4991 -26.4991 -26.4970 -26.4970 -26.2688 -26.2688 -26.2677 -26.2677 -10.2843 -10.2843 -10.2557 -10.2557 -10.2152 -10.2152 -10.1960 -10.1960 -10.0410 -10.0410 -10.0183 -10.0183 -10.0020 -10.0020 -9.9824 -9.9824 -9.9719 -9.9719 -9.9608 -9.9608 -9.9498 -9.9498 -9.9329 -9.9329 -9.9117 -9.9117 -9.9092 -9.9092 -9.7212 -9.7212 -9.7118 -9.7118 -9.7017 -9.7017 -9.6762 -9.6762 -7.6131 -7.6131 -7.1079 -7.1079 -6.2374 -6.2374 -6.2211 -6.2211 -6.1993 -6.1993 -6.1663 -6.1663 -3.5247 -3.5247 -1.9269 -1.9269 0.2878 0.2878 0.3157 0.3157 0.5315 0.5315 0.7117 0.7117 1.0603 1.0603 1.9253 1.9253 2.1291 2.1291 2.2425 2.2425 2.3974 2.3974 2.4101 2.4101 2.5693 2.5693 2.7099 2.7099 2.8737 2.8737 3.0819 3.0819 3.1442 3.1442 3.1955 3.1955 3.2830 3.2830 5.7137 5.7137 6.0173 6.0173 6.4715 6.4715 6.5141 6.5141 6.9352 6.9352 6.9836 6.9836 7.3435 7.3435 7.4611 7.4611 7.8607 7.8607 7.8985 7.8986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3533-0.1490 ( 17278 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4990 -26.4990 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2842 -10.2842 -10.2547 -10.2547 -10.2127 -10.2127 -10.2011 -10.2011 -10.0383 -10.0383 -10.0167 -10.0167 -9.9996 -9.9996 -9.9870 -9.9870 -9.9749 -9.9749 -9.9604 -9.9604 -9.9497 -9.9497 -9.9295 -9.9295 -9.9150 -9.9150 -9.9078 -9.9078 -9.7174 -9.7174 -9.7142 -9.7142 -9.6959 -9.6959 -9.6848 -9.6848 -7.6024 -7.6024 -7.0984 -7.0984 -6.2795 -6.2795 -6.2554 -6.2554 -6.1802 -6.1802 -6.1369 -6.1369 -3.5222 -3.5222 -1.8984 -1.8984 0.2188 0.2188 0.4084 0.4084 0.4741 0.4741 0.8723 0.8723 1.2224 1.2224 1.7845 1.7845 1.9297 1.9297 2.1219 2.1219 2.3044 2.3044 2.4630 2.4630 2.5679 2.5679 2.6830 2.6830 2.8577 2.8577 2.9969 2.9969 3.0965 3.0965 3.2323 3.2323 3.3964 3.3964 5.7808 5.7808 6.2568 6.2568 6.3902 6.3902 6.7055 6.7055 6.9546 6.9546 7.3064 7.3064 7.3322 7.3322 7.4912 7.4912 7.6487 7.6487 7.7956 7.7956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3533 0.2028 ( 17295 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4991 -26.4991 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2866 -10.2866 -10.2549 -10.2549 -10.2129 -10.2129 -10.2016 -10.2016 -10.0414 -10.0414 -10.0220 -10.0220 -9.9958 -9.9958 -9.9847 -9.9847 -9.9713 -9.9713 -9.9630 -9.9630 -9.9452 -9.9452 -9.9297 -9.9297 -9.9161 -9.9161 -9.9078 -9.9078 -9.7168 -9.7168 -9.7136 -9.7136 -9.6962 -9.6962 -9.6849 -9.6849 -7.6012 -7.6012 -7.0771 -7.0771 -6.3153 -6.3153 -6.2473 -6.2473 -6.1733 -6.1733 -6.1454 -6.1454 -3.5049 -3.5049 -1.9357 -1.9357 0.2574 0.2574 0.3917 0.3917 0.5449 0.5449 0.7877 0.7877 1.2001 1.2001 1.9235 1.9235 2.0100 2.0100 2.1653 2.1653 2.2880 2.2880 2.4259 2.4259 2.5565 2.5565 2.6457 2.6457 2.8917 2.8917 2.9495 2.9495 3.0537 3.0537 3.2146 3.2146 3.2951 3.2951 5.7519 5.7519 6.2871 6.2871 6.4446 6.4446 6.7444 6.7444 6.7942 6.7942 7.2300 7.2300 7.4102 7.4102 7.5262 7.5262 7.6720 7.6720 7.7979 7.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3533-0.5009 ( 17300 PWs) bands (ev): -26.5775 -26.5775 -26.5686 -26.5686 -26.4990 -26.4990 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2845 -10.2845 -10.2543 -10.2543 -10.2145 -10.2145 -10.1997 -10.1997 -10.0400 -10.0400 -10.0184 -10.0184 -10.0016 -10.0016 -9.9827 -9.9827 -9.9726 -9.9726 -9.9602 -9.9602 -9.9472 -9.9472 -9.9339 -9.9339 -9.9170 -9.9170 -9.9069 -9.9069 -9.7207 -9.7207 -9.7109 -9.7109 -9.6986 -9.6986 -9.6833 -9.6833 -7.5651 -7.5651 -7.1206 -7.1206 -6.3192 -6.3192 -6.2574 -6.2574 -6.1645 -6.1645 -6.1395 -6.1395 -3.4505 -3.4505 -1.9904 -1.9904 0.2284 0.2284 0.3704 0.3704 0.4481 0.4481 0.8381 0.8381 1.2658 1.2658 1.7929 1.7929 2.0249 2.0249 2.2402 2.2402 2.3331 2.3331 2.4157 2.4157 2.5444 2.5444 2.6689 2.6689 2.9072 2.9072 2.9866 2.9866 3.1800 3.1800 3.2426 3.2426 3.3576 3.3576 5.5213 5.5213 6.2241 6.2241 6.4226 6.4226 6.5667 6.5667 6.9899 6.9899 7.0437 7.0437 7.2113 7.2113 7.6053 7.6053 7.7266 7.7266 7.7864 7.7864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1171-0.1490 ( 17278 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4990 -26.4990 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2842 -10.2842 -10.2547 -10.2547 -10.2127 -10.2127 -10.2011 -10.2011 -10.0383 -10.0383 -10.0167 -10.0167 -9.9996 -9.9996 -9.9870 -9.9870 -9.9749 -9.9749 -9.9604 -9.9604 -9.9497 -9.9497 -9.9295 -9.9295 -9.9150 -9.9150 -9.9078 -9.9078 -9.7174 -9.7174 -9.7142 -9.7142 -9.6959 -9.6959 -9.6848 -9.6848 -7.6024 -7.6024 -7.0984 -7.0984 -6.2795 -6.2795 -6.2554 -6.2554 -6.1802 -6.1802 -6.1369 -6.1369 -3.5222 -3.5222 -1.8984 -1.8984 0.2188 0.2188 0.4084 0.4084 0.4741 0.4741 0.8723 0.8723 1.2224 1.2224 1.7845 1.7845 1.9297 1.9297 2.1219 2.1219 2.3044 2.3044 2.4630 2.4630 2.5679 2.5679 2.6830 2.6830 2.8577 2.8577 2.9969 2.9969 3.0965 3.0965 3.2323 3.2323 3.3964 3.3964 5.7808 5.7808 6.2568 6.2568 6.3902 6.3902 6.7055 6.7055 6.9546 6.9546 7.3064 7.3064 7.3322 7.3322 7.4912 7.4912 7.6487 7.6487 7.7955 7.7956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1171 0.2028 ( 17295 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4991 -26.4991 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2866 -10.2866 -10.2549 -10.2549 -10.2129 -10.2129 -10.2016 -10.2016 -10.0414 -10.0414 -10.0220 -10.0220 -9.9958 -9.9958 -9.9847 -9.9847 -9.9713 -9.9713 -9.9630 -9.9630 -9.9452 -9.9452 -9.9297 -9.9297 -9.9161 -9.9161 -9.9078 -9.9078 -9.7168 -9.7168 -9.7136 -9.7136 -9.6962 -9.6962 -9.6849 -9.6849 -7.6012 -7.6012 -7.0771 -7.0771 -6.3153 -6.3153 -6.2473 -6.2473 -6.1733 -6.1733 -6.1454 -6.1454 -3.5049 -3.5049 -1.9357 -1.9357 0.2574 0.2574 0.3917 0.3917 0.5449 0.5449 0.7877 0.7877 1.2001 1.2001 1.9235 1.9235 2.0100 2.0100 2.1653 2.1653 2.2880 2.2880 2.4259 2.4259 2.5565 2.5565 2.6457 2.6457 2.8917 2.8917 2.9495 2.9495 3.0537 3.0537 3.2146 3.2146 3.2951 3.2951 5.7519 5.7519 6.2871 6.2871 6.4446 6.4446 6.7444 6.7444 6.7942 6.7942 7.2300 7.2300 7.4102 7.4102 7.5262 7.5262 7.6720 7.6720 7.7979 7.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1171-0.5009 ( 17300 PWs) bands (ev): -26.5775 -26.5775 -26.5686 -26.5686 -26.4990 -26.4990 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2845 -10.2845 -10.2543 -10.2543 -10.2145 -10.2145 -10.1997 -10.1997 -10.0400 -10.0400 -10.0184 -10.0184 -10.0016 -10.0016 -9.9827 -9.9827 -9.9726 -9.9726 -9.9602 -9.9602 -9.9472 -9.9472 -9.9339 -9.9339 -9.9170 -9.9170 -9.9069 -9.9069 -9.7207 -9.7207 -9.7109 -9.7109 -9.6986 -9.6986 -9.6833 -9.6833 -7.5651 -7.5651 -7.1206 -7.1206 -6.3192 -6.3192 -6.2574 -6.2574 -6.1645 -6.1645 -6.1395 -6.1395 -3.4505 -3.4505 -1.9904 -1.9904 0.2284 0.2284 0.3704 0.3704 0.4481 0.4481 0.8381 0.8381 1.2658 1.2658 1.7929 1.7929 2.0249 2.0249 2.2402 2.2402 2.3331 2.3331 2.4157 2.4157 2.5444 2.5444 2.6689 2.6689 2.9072 2.9072 2.9866 2.9866 3.1800 3.1800 3.2426 3.2426 3.3576 3.3576 5.5213 5.5213 6.2241 6.2241 6.4226 6.4226 6.5667 6.5667 6.9899 6.9899 7.0437 7.0437 7.2113 7.2113 7.6053 7.6053 7.7266 7.7266 7.7864 7.7864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4704-0.2981 ( 17285 PWs) bands (ev): -26.5774 -26.5774 -26.5686 -26.5686 -26.4989 -26.4989 -26.4972 -26.4972 -26.2685 -26.2685 -26.2680 -26.2680 -10.2842 -10.2842 -10.2534 -10.2534 -10.2121 -10.2121 -10.2030 -10.2030 -10.0400 -10.0400 -10.0134 -10.0134 -10.0031 -10.0031 -9.9877 -9.9877 -9.9727 -9.9727 -9.9612 -9.9612 -9.9452 -9.9452 -9.9336 -9.9336 -9.9189 -9.9189 -9.9046 -9.9046 -9.7188 -9.7188 -9.7155 -9.7155 -9.6964 -9.6964 -9.6843 -9.6843 -7.5599 -7.5599 -7.1174 -7.1174 -6.3203 -6.3203 -6.2913 -6.2913 -6.1436 -6.1436 -6.1353 -6.1353 -3.4598 -3.4598 -1.9341 -1.9341 0.1677 0.1677 0.3275 0.3275 0.4641 0.4641 0.9313 0.9313 1.2764 1.2764 1.8038 1.8038 1.8729 1.8729 2.1473 2.1473 2.3343 2.3343 2.4181 2.4181 2.5490 2.5490 2.7691 2.7691 2.8650 2.8650 2.9968 2.9968 3.1133 3.1133 3.2851 3.2851 3.4830 3.4830 5.7114 5.7114 6.1247 6.1247 6.2259 6.2259 6.3401 6.3401 7.0030 7.0030 7.2183 7.2183 7.3906 7.3907 7.5948 7.5948 7.6184 7.6184 7.6307 7.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4704 0.0538 ( 17251 PWs) bands (ev): -26.5774 -26.5774 -26.5685 -26.5685 -26.4990 -26.4990 -26.4971 -26.4971 -26.2685 -26.2685 -26.2680 -26.2680 -10.2838 -10.2838 -10.2553 -10.2553 -10.2099 -10.2099 -10.2064 -10.2064 -10.0379 -10.0379 -10.0258 -10.0258 -9.9992 -9.9992 -9.9825 -9.9825 -9.9740 -9.9740 -9.9601 -9.9601 -9.9467 -9.9467 -9.9305 -9.9305 -9.9155 -9.9155 -9.9088 -9.9088 -9.7212 -9.7212 -9.7104 -9.7104 -9.6974 -9.6974 -9.6833 -9.6833 -7.5584 -7.5584 -7.0921 -7.0921 -6.3182 -6.3182 -6.2437 -6.2437 -6.2171 -6.2171 -6.1458 -6.1458 -3.5018 -3.5018 -1.8747 -1.8747 0.3060 0.3060 0.4724 0.4724 0.5573 0.5573 0.8244 0.8244 1.1221 1.1221 1.7364 1.7364 1.8734 1.8734 2.1052 2.1052 2.3681 2.3681 2.5018 2.5018 2.5640 2.5640 2.5777 2.5777 2.6776 2.6776 3.0005 3.0005 3.0861 3.0861 3.2055 3.2055 3.3998 3.3998 5.7179 5.7179 6.5011 6.5011 6.5873 6.5873 6.7267 6.7267 7.1021 7.1021 7.1933 7.1933 7.4738 7.4738 7.6006 7.6006 7.7893 7.7893 7.8137 7.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4704-0.6499 ( 17263 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4989 -26.4989 -26.4972 -26.4972 -26.2685 -26.2685 -26.2680 -26.2680 -10.2867 -10.2867 -10.2536 -10.2536 -10.2123 -10.2123 -10.2035 -10.2035 -10.0436 -10.0436 -10.0213 -10.0213 -9.9931 -9.9931 -9.9850 -9.9850 -9.9731 -9.9731 -9.9630 -9.9630 -9.9421 -9.9421 -9.9323 -9.9323 -9.9182 -9.9182 -9.9065 -9.9065 -9.7182 -9.7182 -9.7151 -9.7151 -9.6965 -9.6965 -9.6846 -9.6846 -7.5596 -7.5596 -7.0937 -7.0937 -6.3310 -6.3310 -6.3199 -6.3199 -6.1438 -6.1438 -6.1256 -6.1256 -3.4464 -3.4464 -1.9612 -1.9612 0.1946 0.1946 0.3497 0.3497 0.4546 0.4546 0.8854 0.8854 1.2251 1.2251 1.8861 1.8861 2.0494 2.0494 2.2212 2.2212 2.3196 2.3196 2.4050 2.4050 2.5299 2.5299 2.6363 2.6363 2.8438 2.8438 3.0640 3.0640 3.1469 3.1469 3.1999 3.1999 3.3635 3.3635 5.6415 5.6415 6.1939 6.1939 6.2377 6.2377 6.5951 6.5951 6.8073 6.8073 7.0584 7.0584 7.1438 7.1438 7.4813 7.4813 7.8426 7.8426 7.8914 7.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2362 0.0000 ( 17301 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4989 -26.4989 -26.4972 -26.4972 -26.2687 -26.2687 -26.2678 -26.2678 -10.2859 -10.2859 -10.2548 -10.2548 -10.2123 -10.2123 -10.2008 -10.2008 -10.0444 -10.0444 -10.0151 -10.0151 -10.0052 -10.0052 -9.9810 -9.9810 -9.9672 -9.9672 -9.9604 -9.9604 -9.9485 -9.9485 -9.9330 -9.9330 -9.9209 -9.9209 -9.9023 -9.9023 -9.7213 -9.7213 -9.7160 -9.7160 -9.6983 -9.6983 -9.6782 -9.6782 -7.6010 -7.6010 -7.0802 -7.0802 -6.3353 -6.3353 -6.2207 -6.2207 -6.2016 -6.2016 -6.1155 -6.1155 -3.5272 -3.5272 -1.8434 -1.8434 0.1970 0.1970 0.3275 0.3275 0.4604 0.4604 0.7521 0.7521 1.2285 1.2285 1.8807 1.8807 1.9491 1.9491 2.2077 2.2077 2.3040 2.3040 2.4833 2.4833 2.5703 2.5703 2.7141 2.7141 2.9136 2.9136 3.0206 3.0206 3.0637 3.0637 3.1839 3.1839 3.5454 3.5454 5.8024 5.8024 5.9736 5.9736 6.3157 6.3157 6.3665 6.3665 6.7252 6.7252 7.0941 7.0941 7.1644 7.1644 7.6191 7.6191 7.8067 7.8067 7.8223 7.8223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2362 0.3519 ( 17271 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4990 -26.4990 -26.4972 -26.4972 -26.2687 -26.2687 -26.2677 -26.2677 -10.2834 -10.2834 -10.2562 -10.2562 -10.2123 -10.2123 -10.2017 -10.2017 -10.0407 -10.0407 -10.0244 -10.0244 -9.9974 -9.9974 -9.9852 -9.9852 -9.9722 -9.9722 -9.9597 -9.9597 -9.9481 -9.9481 -9.9319 -9.9319 -9.9136 -9.9136 -9.9090 -9.9090 -9.7223 -9.7223 -9.7127 -9.7127 -9.7002 -9.7002 -9.6776 -9.6776 -7.5648 -7.5648 -7.0987 -7.0987 -6.2849 -6.2849 -6.2396 -6.2396 -6.2115 -6.2115 -6.1706 -6.1706 -3.5112 -3.5112 -1.8445 -1.8445 0.3152 0.3152 0.3551 0.3551 0.5481 0.5481 0.7332 0.7332 1.0700 1.0700 1.8240 1.8240 1.9904 1.9904 2.2102 2.2102 2.3386 2.3386 2.4225 2.4225 2.5327 2.5327 2.6677 2.6677 2.7957 2.7957 3.0437 3.0437 3.1102 3.1102 3.1750 3.1750 3.4063 3.4063 5.9583 5.9583 6.0873 6.0873 6.3091 6.3091 6.6702 6.6702 7.1007 7.1007 7.1654 7.1654 7.3175 7.3175 7.5195 7.5195 7.6389 7.6389 7.8951 7.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2362-0.3519 ( 17271 PWs) bands (ev): -26.5775 -26.5775 -26.5685 -26.5685 -26.4990 -26.4990 -26.4972 -26.4972 -26.2687 -26.2687 -26.2677 -26.2677 -10.2834 -10.2834 -10.2562 -10.2562 -10.2123 -10.2123 -10.2017 -10.2017 -10.0407 -10.0407 -10.0244 -10.0244 -9.9974 -9.9974 -9.9852 -9.9852 -9.9722 -9.9722 -9.9597 -9.9597 -9.9481 -9.9481 -9.9319 -9.9319 -9.9136 -9.9136 -9.9090 -9.9090 -9.7223 -9.7223 -9.7127 -9.7127 -9.7002 -9.7002 -9.6776 -9.6776 -7.5648 -7.5648 -7.0987 -7.0987 -6.2849 -6.2849 -6.2396 -6.2396 -6.2115 -6.2115 -6.1706 -6.1706 -3.5112 -3.5112 -1.8445 -1.8445 0.3152 0.3152 0.3551 0.3551 0.5481 0.5481 0.7332 0.7332 1.0700 1.0700 1.8240 1.8240 1.9904 1.9904 2.2102 2.2102 2.3386 2.3386 2.4225 2.4225 2.5327 2.5327 2.6677 2.6677 2.7957 2.7957 3.0437 3.0437 3.1102 3.1102 3.1750 3.1750 3.4063 3.4063 5.9583 5.9583 6.0873 6.0873 6.3091 6.3091 6.6702 6.6702 7.1007 7.1007 7.1654 7.1654 7.3175 7.3175 7.5195 7.5195 7.6389 7.6389 7.8951 7.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6885 ev ! total energy = -547.60619895 Ry Harris-Foulkes estimate = -547.60619895 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.09075250 Ry hartree contribution = 108.05639837 Ry xc contribution = -179.76208556 Ry ewald contribution = -318.80975926 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K3SiTe3.save init_run : 5.08s CPU 5.37s WALL ( 1 calls) electrons : 143.76s CPU 146.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 4.28s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 122.01s CPU 123.03s WALL ( 11 calls) sum_band : 18.57s CPU 19.71s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.16s WALL ( 11 calls) newd : 2.99s CPU 4.04s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 322 calls) cegterg : 115.86s CPU 116.84s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.61s WALL ( 154 calls) addusdens : 1.61s CPU 2.58s WALL ( 11 calls) Called by *egterg: h_psi : 71.12s CPU 71.97s WALL ( 817 calls) s_psi : 6.63s CPU 6.63s WALL ( 817 calls) g_psi : 0.09s CPU 0.10s WALL ( 649 calls) cdiaghg : 29.66s CPU 29.77s WALL ( 789 calls) cegterg:over : 4.61s CPU 4.65s WALL ( 649 calls) cegterg:upda : 3.42s CPU 3.42s WALL ( 649 calls) cegterg:last : 1.30s CPU 1.28s WALL ( 154 calls) cdiaghg:chol : 1.15s CPU 1.11s WALL ( 789 calls) cdiaghg:inve : 0.72s CPU 0.87s WALL ( 789 calls) cdiaghg:para : 2.08s CPU 2.01s WALL ( 1578 calls) Called by h_psi: h_psi:vloc : 56.87s CPU 57.64s WALL ( 817 calls) h_psi:vnl : 14.17s CPU 14.19s WALL ( 817 calls) add_vuspsi : 7.26s CPU 7.25s WALL ( 817 calls) General routines calbec : 9.32s CPU 9.38s WALL ( 971 calls) fft : 0.52s CPU 0.55s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 64.70s CPU 65.61s WALL ( 235300 calls) interpolate : 0.17s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 45.36s CPU 46.19s WALL ( 235723 calls) PWSCF : 2m37.94s CPU 2m45.53s WALL This run was terminated on: 5:46: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=