Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file 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 36 29 8 1540 1113 164 Max 37 30 9 1547 1142 171 Sum 2653 2149 595 111183 81105 11903 bravais-lattice index = 14 lattice parameter (alat) = 13.3057 a.u. unit-cell volume = 2057.1816 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 217.0000 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)= 13.305750 celldm(2)= 1.000000 celldm(3)= 1.008379 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.008379 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.991690 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 In 13.00 114.81800 In( 1.00) Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2479226), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4958451), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2479226), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4958451), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2479226), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4958451), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2479226), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4958451), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2479226), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4958451), wk = 0.0600000 k( 16) = ( -0.2000000 -0.3464102 0.2479226), wk = 0.0600000 k( 17) = ( -0.2000000 -0.5773503 0.2479226), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 111183 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 81105 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 282, 84) NL pseudopotentials 0.73 Mb ( 141, 340) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1547) G-vector shells 0.01 Mb ( 755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 282, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.87 Mb ( 340, 2, 84) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 69.99173, renormalised to 70.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 5.9 total cpu time spent up to now is 19.0 secs total energy = -474.55173014 Ry Harris-Foulkes estimate = -474.63709359 Ry estimated scf accuracy < 0.16921186 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 total cpu time spent up to now is 26.7 secs total energy = -474.55697402 Ry Harris-Foulkes estimate = -474.64433807 Ry estimated scf accuracy < 0.16992093 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 32.9 secs total energy = -474.59848570 Ry Harris-Foulkes estimate = -474.60651463 Ry estimated scf accuracy < 0.01932270 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.3 total cpu time spent up to now is 38.9 secs total energy = -474.60264593 Ry Harris-Foulkes estimate = -474.60348516 Ry estimated scf accuracy < 0.00161270 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 6.1 total cpu time spent up to now is 46.8 secs total energy = -474.60299698 Ry Harris-Foulkes estimate = -474.60318619 Ry estimated scf accuracy < 0.00039533 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.5 total cpu time spent up to now is 52.3 secs total energy = -474.60309017 Ry Harris-Foulkes estimate = -474.60309869 Ry estimated scf accuracy < 0.00002325 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 2.1 total cpu time spent up to now is 57.7 secs total energy = -474.60309515 Ry Harris-Foulkes estimate = -474.60309534 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 65.7 secs total energy = -474.60309558 Ry Harris-Foulkes estimate = -474.60309567 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.8 total cpu time spent up to now is 71.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10115 PWs) bands (ev): -8.9477 -8.9477 -8.9392 -8.9392 -8.9374 -8.9374 -8.9288 -8.9288 -8.1323 -8.1323 -8.1100 -8.1100 -8.1048 -8.1048 -8.0929 -8.0929 -8.0530 -8.0530 -8.0379 -8.0379 -6.5496 -6.5496 -5.4554 -5.4554 -4.4747 -4.4747 -4.4669 -4.4669 -4.4235 -4.4235 -4.4224 -4.4224 -2.4100 -2.4100 -0.1386 -0.1386 0.1149 0.1149 0.4337 0.4337 1.9392 1.9392 2.0418 2.0418 2.2314 2.2314 2.2930 2.2930 2.9926 2.9926 3.5406 3.5406 3.8577 3.8577 3.9016 3.9016 4.1756 4.1756 4.2107 4.2107 4.7807 4.7807 5.2946 5.2946 5.5561 5.5561 5.6160 5.6160 5.8708 5.8708 6.4726 6.4726 6.5854 6.5854 8.3196 8.3196 9.0775 9.0775 9.2403 9.2403 9.4142 9.4142 10.4025 10.4026 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 0.0000 0.0000 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 0.2479 ( 10120 PWs) bands (ev): -8.9480 -8.9480 -8.9393 -8.9393 -8.9374 -8.9374 -8.9287 -8.9287 -8.1327 -8.1327 -8.1102 -8.1102 -8.1047 -8.1047 -8.0930 -8.0930 -8.0528 -8.0528 -8.0380 -8.0380 -6.4636 -6.4636 -5.6089 -5.6089 -4.4739 -4.4739 -4.4668 -4.4668 -4.4132 -4.4132 -4.4127 -4.4127 -2.3398 -2.3398 -0.2894 -0.2894 0.4546 0.4546 0.4809 0.4809 1.7245 1.7245 1.9086 1.9086 1.9587 1.9587 2.1582 2.1582 2.8021 2.8021 3.6545 3.6545 4.1140 4.1140 4.1566 4.1566 4.2428 4.2428 4.6753 4.6753 4.7012 4.7012 5.1847 5.1847 5.4648 5.4648 5.5670 5.5670 6.0051 6.0051 6.9773 6.9773 7.2933 7.2933 8.2015 8.2015 8.8300 8.8300 8.9169 8.9169 9.4781 9.4781 9.9009 9.9011 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 0.0000 0.0000 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 0.0000-0.4958 ( 10132 PWs) bands (ev): -8.9482 -8.9482 -8.9394 -8.9394 -8.9374 -8.9374 -8.9287 -8.9287 -8.1331 -8.1331 -8.1103 -8.1103 -8.1047 -8.1047 -8.0931 -8.0931 -8.0527 -8.0527 -8.0380 -8.0380 -6.3386 -6.3386 -5.7971 -5.7971 -4.4727 -4.4727 -4.4658 -4.4658 -4.4043 -4.4043 -4.4026 -4.4026 -2.2689 -2.2689 -0.4256 -0.4256 0.5284 0.5284 0.9101 0.9101 1.5762 1.5762 1.7687 1.7687 1.7905 1.7905 2.0022 2.0022 2.6177 2.6177 3.1480 3.1480 4.2607 4.2607 4.3969 4.3969 4.4632 4.4632 4.8886 4.8886 5.1047 5.1047 5.4292 5.4292 5.5911 5.5911 5.6559 5.6559 6.1408 6.1408 7.5790 7.5790 7.7135 7.7135 7.9746 7.9746 8.5039 8.5039 8.5260 8.5260 9.1301 9.1301 9.2197 9.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 10118 PWs) bands (ev): -8.9498 -8.9498 -8.9425 -8.9425 -8.9345 -8.9345 -8.9275 -8.9275 -8.1346 -8.1346 -8.1170 -8.1170 -8.1006 -8.1006 -8.0896 -8.0896 -8.0513 -8.0513 -8.0388 -8.0388 -6.4398 -6.4398 -5.3560 -5.3560 -4.8051 -4.8051 -4.6586 -4.6586 -4.4149 -4.4149 -4.3742 -4.3742 -2.1696 -2.1696 -0.1363 -0.1363 0.2285 0.2285 0.4070 0.4070 1.8800 1.8800 2.2481 2.2481 2.4342 2.4342 2.6049 2.6049 3.0343 3.0343 3.3099 3.3099 3.6340 3.6340 3.8145 3.8145 4.1769 4.1769 4.3960 4.3960 4.7095 4.7095 4.8971 4.8971 5.1571 5.1571 5.4911 5.4911 5.7280 5.7280 6.7904 6.7904 7.4073 7.4073 8.7250 8.7250 8.8924 8.8924 9.1669 9.1669 9.1847 9.1847 10.2081 10.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2479 ( 10133 PWs) bands (ev): -8.9500 -8.9500 -8.9427 -8.9427 -8.9346 -8.9346 -8.9275 -8.9275 -8.1350 -8.1350 -8.1172 -8.1172 -8.1007 -8.1007 -8.0897 -8.0897 -8.0512 -8.0512 -8.0388 -8.0388 -6.3555 -6.3555 -5.5040 -5.5040 -4.7561 -4.7561 -4.6286 -4.6286 -4.4422 -4.4422 -4.4150 -4.4150 -2.1242 -2.1242 -0.2471 -0.2471 0.3938 0.3938 0.5418 0.5418 1.6560 1.6560 2.1540 2.1540 2.2799 2.2799 2.5342 2.5342 3.2161 3.2161 3.3713 3.3713 3.7517 3.7517 3.8807 3.8807 4.1720 4.1720 4.5060 4.5060 4.7637 4.7637 4.9142 4.9142 5.2618 5.2618 5.4400 5.4400 5.6910 5.6910 7.1340 7.1340 7.6822 7.6822 8.5340 8.5340 8.8126 8.8126 9.1882 9.1882 9.2758 9.2758 9.5261 9.5261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4958 ( 10158 PWs) bands (ev): -8.9502 -8.9502 -8.9428 -8.9428 -8.9346 -8.9346 -8.9275 -8.9275 -8.1355 -8.1355 -8.1175 -8.1175 -8.1007 -8.1007 -8.0898 -8.0898 -8.0512 -8.0512 -8.0387 -8.0387 -6.2345 -6.2345 -5.6847 -5.6847 -4.6807 -4.6807 -4.5996 -4.5996 -4.4770 -4.4770 -4.4740 -4.4740 -2.0818 -2.0818 -0.3435 -0.3435 0.3946 0.3946 0.9285 0.9285 1.5139 1.5139 1.9892 1.9892 2.1925 2.1925 2.4833 2.4833 3.1068 3.1068 3.2563 3.2563 3.7755 3.7755 4.0045 4.0045 4.3110 4.3110 4.6174 4.6174 4.8312 4.8312 5.1960 5.1960 5.3878 5.3878 5.4309 5.4309 5.7503 5.7503 7.4147 7.4147 7.8062 7.8062 8.3076 8.3076 8.7228 8.7228 8.8851 8.8851 9.0087 9.0087 9.4875 9.4875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10152 PWs) bands (ev): -8.9517 -8.9517 -8.9474 -8.9474 -8.9305 -8.9305 -8.9266 -8.9266 -8.1362 -8.1362 -8.1277 -8.1277 -8.0947 -8.0947 -8.0859 -8.0859 -8.0479 -8.0479 -8.0409 -8.0409 -6.1668 -6.1668 -5.3151 -5.3151 -5.1432 -5.1432 -4.7816 -4.7816 -4.5424 -4.5424 -4.4663 -4.4663 -1.8325 -1.8325 -0.0590 -0.0590 0.3427 0.3427 0.6377 0.6377 1.8612 1.8612 2.1945 2.1945 2.4113 2.4113 3.0130 3.0130 3.1050 3.1050 3.1989 3.1989 3.5330 3.5330 3.6864 3.6864 3.7941 3.7941 4.1261 4.1261 4.8994 4.8994 5.0805 5.0805 5.3506 5.3506 5.4976 5.4976 5.7466 5.7466 7.0913 7.0913 7.6409 7.6409 8.2387 8.2387 8.2688 8.2688 9.0342 9.0342 9.3473 9.3473 9.7759 9.7759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2479 ( 10143 PWs) bands (ev): -8.9519 -8.9519 -8.9477 -8.9477 -8.9305 -8.9305 -8.9266 -8.9266 -8.1367 -8.1367 -8.1283 -8.1283 -8.0949 -8.0949 -8.0858 -8.0858 -8.0478 -8.0478 -8.0408 -8.0408 -6.0895 -6.0895 -5.2708 -5.2708 -5.2276 -5.2276 -4.7632 -4.7632 -4.6362 -4.6362 -4.4979 -4.4979 -1.8164 -1.8164 -0.1222 -0.1222 0.3789 0.3789 0.7571 0.7571 1.7370 1.7370 2.4048 2.4048 2.5315 2.5315 2.9870 2.9870 3.1566 3.1566 3.3462 3.3462 3.6019 3.6019 3.7382 3.7382 3.9549 3.9549 4.0711 4.0711 4.5408 4.5408 4.8773 4.8773 5.1737 5.1737 5.4847 5.4847 5.7140 5.7140 6.9686 6.9686 7.7117 7.7117 8.3359 8.3359 8.5677 8.5677 8.7884 8.7884 9.1070 9.1070 9.5238 9.5238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4958 ( 10130 PWs) bands (ev): -8.9521 -8.9521 -8.9480 -8.9480 -8.9306 -8.9306 -8.9266 -8.9266 -8.1371 -8.1371 -8.1290 -8.1290 -8.0951 -8.0951 -8.0858 -8.0858 -8.0477 -8.0477 -8.0408 -8.0408 -5.9836 -5.9836 -5.4118 -5.4118 -5.1131 -5.1131 -4.8280 -4.8280 -4.6651 -4.6651 -4.5504 -4.5504 -1.8044 -1.8044 -0.1851 -0.1851 0.3972 0.3972 0.9155 0.9155 1.6778 1.6778 2.5911 2.5911 2.7502 2.7502 2.9185 2.9185 3.0845 3.0845 3.3846 3.3846 3.6044 3.6044 3.8912 3.8912 4.0375 4.0375 4.2781 4.2781 4.4592 4.4592 4.6186 4.6186 5.0464 5.0464 5.2376 5.2376 5.4056 5.4056 7.0579 7.0579 7.8236 7.8236 8.3018 8.3018 8.5934 8.5934 8.6898 8.6898 8.9257 8.9257 9.7651 9.7651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10144 PWs) bands (ev): -8.9532 -8.9532 -8.9433 -8.9433 -8.9338 -8.9338 -8.9255 -8.9255 -8.1386 -8.1386 -8.1205 -8.1205 -8.1016 -8.1016 -8.0833 -8.0833 -8.0487 -8.0487 -8.0404 -8.0404 -6.2418 -6.2418 -5.2053 -5.2053 -5.0786 -5.0786 -4.9321 -4.9321 -4.5119 -4.5119 -4.3821 -4.3821 -1.8839 -1.8839 -0.0528 -0.0528 0.4206 0.4206 0.4429 0.4429 1.8293 1.8293 2.2678 2.2678 2.4577 2.4577 2.7306 2.7306 3.1059 3.1059 3.2736 3.2736 3.4544 3.4544 3.7896 3.7896 4.1095 4.1095 4.1979 4.1979 4.6675 4.6675 5.0626 5.0626 5.3496 5.3496 5.4909 5.4909 5.7964 5.7964 7.1029 7.1029 7.5023 7.5023 8.1715 8.1715 8.4315 8.4315 9.0718 9.0718 9.2776 9.2776 9.6860 9.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2479 ( 10128 PWs) bands (ev): -8.9536 -8.9536 -8.9435 -8.9435 -8.9339 -8.9339 -8.9255 -8.9255 -8.1393 -8.1393 -8.1210 -8.1210 -8.1018 -8.1018 -8.0834 -8.0834 -8.0486 -8.0486 -8.0403 -8.0403 -6.1607 -6.1607 -5.3317 -5.3317 -5.0141 -5.0141 -4.8753 -4.8753 -4.5883 -4.5883 -4.4437 -4.4437 -1.9013 -1.9013 -0.0603 -0.0603 0.3326 0.3326 0.6265 0.6265 1.7727 1.7727 2.3245 2.3245 2.7143 2.7143 2.9259 2.9259 3.0728 3.0728 3.3867 3.3867 3.5792 3.5792 3.6690 3.6690 4.0057 4.0057 4.4942 4.4942 4.6675 4.6675 4.7568 4.7568 5.1014 5.1014 5.2591 5.2591 5.6119 5.6119 6.9090 6.9090 7.2443 7.2443 8.4607 8.4607 8.5976 8.5976 9.1076 9.1076 9.4516 9.4516 9.7556 9.7556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4958 ( 10138 PWs) bands (ev): -8.9538 -8.9538 -8.9437 -8.9437 -8.9340 -8.9340 -8.9255 -8.9255 -8.1397 -8.1397 -8.1214 -8.1214 -8.1020 -8.1020 -8.0834 -8.0834 -8.0485 -8.0485 -8.0403 -8.0403 -6.0505 -6.0505 -5.4880 -5.4880 -4.9333 -4.9333 -4.7779 -4.7779 -4.6909 -4.6909 -4.5503 -4.5503 -1.8279 -1.8279 -0.1723 -0.1723 0.3633 0.3633 0.9002 0.9002 1.5066 1.5066 2.4042 2.4042 2.7005 2.7005 3.0052 3.0052 3.1772 3.1772 3.3601 3.3601 3.5483 3.5483 3.7452 3.7452 4.0750 4.0750 4.3993 4.3993 4.5285 4.5285 4.7555 4.7555 5.1860 5.1860 5.3747 5.3747 5.5647 5.5647 7.0665 7.0665 7.4008 7.4008 8.4552 8.4552 8.6426 8.6426 8.8859 8.8859 8.9507 8.9507 9.5148 9.5149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 10138 PWs) bands (ev): -8.9557 -8.9557 -8.9427 -8.9427 -8.9344 -8.9344 -8.9240 -8.9240 -8.1418 -8.1418 -8.1207 -8.1207 -8.1036 -8.1036 -8.0791 -8.0791 -8.0459 -8.0459 -8.0425 -8.0425 -6.0379 -6.0379 -5.3678 -5.3678 -5.1028 -5.1028 -4.9943 -4.9943 -4.5746 -4.5746 -4.4540 -4.4540 -1.7097 -1.7097 0.0502 0.0502 0.4621 0.4621 0.6841 0.6841 1.8435 1.8435 2.0162 2.0162 2.1107 2.1107 2.6939 2.6939 2.8191 2.8191 3.5024 3.5024 3.6282 3.6282 3.9986 3.9986 4.1846 4.1846 4.3159 4.3159 4.7081 4.7081 5.1414 5.1414 5.3755 5.3755 5.7087 5.7087 5.9279 5.9279 7.0755 7.0755 7.3547 7.3547 7.7827 7.7827 7.8693 7.8693 8.8516 8.8516 9.1792 9.1792 9.5377 9.5377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2479 ( 10150 PWs) bands (ev): -8.9562 -8.9562 -8.9429 -8.9429 -8.9345 -8.9345 -8.9241 -8.9241 -8.1427 -8.1427 -8.1213 -8.1213 -8.1039 -8.1039 -8.0792 -8.0792 -8.0458 -8.0458 -8.0424 -8.0424 -5.9654 -5.9654 -5.2833 -5.2833 -5.1609 -5.1609 -4.9747 -4.9747 -4.6908 -4.6908 -4.5305 -4.5305 -1.7523 -1.7523 0.1015 0.1015 0.3895 0.3895 0.6439 0.6439 1.9748 1.9748 2.3008 2.3008 2.4968 2.4968 2.6752 2.6752 2.9553 2.9553 3.6583 3.6583 3.7178 3.7178 4.0448 4.0448 4.1830 4.1830 4.3313 4.3313 4.6047 4.6047 4.8434 4.8434 4.9398 4.9398 5.1231 5.1231 5.7587 5.7587 6.4907 6.4907 6.9419 6.9419 8.0452 8.0452 8.1872 8.1872 9.1427 9.1427 9.4103 9.4103 9.6592 9.6592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4958 ( 10146 PWs) bands (ev): -8.9564 -8.9564 -8.9431 -8.9431 -8.9346 -8.9346 -8.9240 -8.9240 -8.1431 -8.1431 -8.1217 -8.1217 -8.1040 -8.1040 -8.0791 -8.0791 -8.0457 -8.0457 -8.0424 -8.0424 -5.8718 -5.8718 -5.2870 -5.2870 -5.1545 -5.1545 -4.8879 -4.8879 -4.8533 -4.8533 -4.6449 -4.6449 -1.6550 -1.6550 -0.0216 -0.0216 0.4734 0.4734 0.7680 0.7680 1.7425 1.7425 2.1857 2.1857 2.5478 2.5478 3.1403 3.1403 3.4103 3.4103 3.5023 3.5023 3.7072 3.7072 3.9892 3.9892 4.0967 4.0967 4.2775 4.2775 4.4926 4.4926 4.6726 4.6726 4.9786 4.9786 5.1053 5.1053 5.5128 5.5128 6.6568 6.6568 7.1834 7.1834 8.1363 8.1363 8.2732 8.2732 8.8676 8.8676 9.1306 9.1306 9.5023 9.5023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2479 ( 10128 PWs) bands (ev): -8.9534 -8.9534 -8.9434 -8.9434 -8.9339 -8.9339 -8.9254 -8.9254 -8.1389 -8.1389 -8.1208 -8.1208 -8.1017 -8.1017 -8.0833 -8.0833 -8.0486 -8.0486 -8.0403 -8.0403 -6.1632 -6.1632 -5.3238 -5.3238 -5.0397 -5.0397 -4.8666 -4.8666 -4.5815 -4.5815 -4.4567 -4.4567 -1.8049 -1.8049 -0.1723 -0.1723 0.4545 0.4545 0.6788 0.6788 1.5291 1.5291 2.3397 2.3397 2.5020 2.5020 2.9447 2.9447 3.0394 3.0394 3.3151 3.3151 3.5794 3.5794 3.6799 3.6799 4.0565 4.0565 4.3199 4.3199 4.6267 4.6267 4.9999 4.9999 5.1601 5.1601 5.7086 5.7086 5.8333 5.8333 7.2597 7.2597 7.6761 7.6761 8.2046 8.2046 8.5162 8.5162 8.8267 8.8267 8.8840 8.8840 9.3849 9.3849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2479 ( 10150 PWs) bands (ev): -8.9559 -8.9559 -8.9428 -8.9428 -8.9344 -8.9344 -8.9240 -8.9240 -8.1421 -8.1421 -8.1211 -8.1211 -8.1037 -8.1037 -8.0791 -8.0791 -8.0458 -8.0458 -8.0424 -8.0424 -5.9678 -5.9678 -5.2892 -5.2892 -5.1627 -5.1627 -4.9877 -4.9877 -4.6877 -4.6877 -4.5325 -4.5325 -1.6045 -1.6045 -0.0723 -0.0723 0.5507 0.5507 0.8205 0.8205 1.6653 1.6653 1.9589 1.9589 2.0879 2.0879 3.0008 3.0008 3.0728 3.0728 3.5378 3.5378 3.6156 3.6156 3.9749 3.9749 4.0331 4.0331 4.2657 4.2657 4.6124 4.6124 5.0935 5.0935 5.4928 5.4928 5.7005 5.7005 5.8464 5.8464 7.0021 7.0021 7.4735 7.4735 7.8988 7.8988 8.0861 8.0861 8.6932 8.6932 8.7568 8.7568 9.1738 9.1738 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 0.0000 0.0000 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 6.3002 ev ! total energy = -474.60309562 Ry Harris-Foulkes estimate = -474.60309562 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.36758867 Ry hartree contribution = 112.08986023 Ry xc contribution = -204.34242172 Ry ewald contribution = -237.98294546 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InSiTe3.save init_run : 2.27s CPU 2.38s WALL ( 1 calls) electrons : 64.31s CPU 65.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.84s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.36s CPU 55.08s WALL ( 10 calls) sum_band : 8.60s CPU 8.69s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.40s CPU 1.42s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 357 calls) cegterg : 51.90s CPU 52.59s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 170 calls) addusdens : 0.65s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 33.24s CPU 33.81s WALL ( 832 calls) s_psi : 2.92s CPU 2.97s WALL ( 832 calls) g_psi : 0.04s CPU 0.04s WALL ( 645 calls) cdiaghg : 13.05s CPU 12.97s WALL ( 798 calls) cegterg:over : 1.80s CPU 1.79s WALL ( 645 calls) cegterg:upda : 1.16s CPU 1.23s WALL ( 645 calls) cegterg:last : 0.34s CPU 0.42s WALL ( 170 calls) cdiaghg:chol : 0.61s CPU 0.58s WALL ( 798 calls) cdiaghg:inve : 0.36s CPU 0.39s WALL ( 798 calls) cdiaghg:para : 0.79s CPU 0.79s WALL ( 1596 calls) Called by h_psi: h_psi:vloc : 26.83s CPU 27.34s WALL ( 832 calls) h_psi:vnl : 6.35s CPU 6.40s WALL ( 832 calls) add_vuspsi : 3.49s CPU 3.46s WALL ( 832 calls) General routines calbec : 3.88s CPU 3.98s WALL ( 1002 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 30.50s CPU 31.07s WALL ( 189752 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 19.43s CPU 19.83s WALL ( 190136 calls) PWSCF : 1m12.34s CPU 1m15.29s WALL This run was terminated on: 5:34:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=