Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 1:45 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 14 7 2 2142 807 126 Max 15 8 3 2187 852 157 Sum 1045 559 163 155693 59999 9813 bravais-lattice index = 14 lattice parameter (alat) = 7.9557 a.u. unit-cell volume = 2449.7540 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 242.0000 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)= 7.955746 celldm(2)= 1.000000 celldm(3)= 5.617577 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 5.617577 ) 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 0.178013 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0593376), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0593376), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0593376), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0593376), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0593376), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0593376), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0593376), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0593376), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0593376), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0593376), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 155693 G-vectors FFT dimensions: ( 40, 40, 225) Smooth grid: 59999 G-vectors FFT dimensions: ( 30, 30, 162) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 202, 80) NL pseudopotentials 0.60 Mb ( 101, 388) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2144) G-vector shells 0.01 Mb ( 1079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 202, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.95 Mb ( 388, 2, 80) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 65.99544, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.8 secs total energy = -291.27898541 Ry Harris-Foulkes estimate = -291.36345837 Ry estimated scf accuracy < 0.13786682 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 5.4 total cpu time spent up to now is 24.0 secs total energy = -291.06441802 Ry Harris-Foulkes estimate = -291.54345703 Ry estimated scf accuracy < 2.48487038 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 6.2 total cpu time spent up to now is 31.6 secs total energy = -291.11981356 Ry Harris-Foulkes estimate = -291.47188236 Ry estimated scf accuracy < 4.55238013 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 5.4 total cpu time spent up to now is 38.7 secs total energy = -291.28857749 Ry Harris-Foulkes estimate = -291.39618077 Ry estimated scf accuracy < 0.89828661 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.5 total cpu time spent up to now is 44.5 secs total energy = -291.33940804 Ry Harris-Foulkes estimate = -291.35375271 Ry estimated scf accuracy < 0.05049764 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-05, avg # of iterations = 2.6 total cpu time spent up to now is 49.4 secs total energy = -291.34641153 Ry Harris-Foulkes estimate = -291.34766471 Ry estimated scf accuracy < 0.00580129 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 4.2 total cpu time spent up to now is 55.5 secs total energy = -291.34720918 Ry Harris-Foulkes estimate = -291.34731350 Ry estimated scf accuracy < 0.00096832 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -291.34724329 Ry Harris-Foulkes estimate = -291.34726881 Ry estimated scf accuracy < 0.00035462 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -291.34725839 Ry Harris-Foulkes estimate = -291.34726251 Ry estimated scf accuracy < 0.00004958 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 4.1 total cpu time spent up to now is 70.5 secs total energy = -291.34726828 Ry Harris-Foulkes estimate = -291.34727110 Ry estimated scf accuracy < 0.00000991 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 75.2 secs total energy = -291.34726918 Ry Harris-Foulkes estimate = -291.34726943 Ry estimated scf accuracy < 0.00000077 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 4.4 total cpu time spent up to now is 82.4 secs total energy = -291.34726937 Ry Harris-Foulkes estimate = -291.34726968 Ry estimated scf accuracy < 0.00000114 Ry iteration # 13 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.3 total cpu time spent up to now is 87.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7431 PWs) bands (ev): -6.7246 -6.7246 -6.5468 -6.5468 -6.2681 -6.2681 -5.7460 -5.7460 -5.4132 -5.4132 -4.7603 -4.7603 -4.7127 -4.7127 -2.2991 -2.2991 -2.2556 -2.2556 -1.0382 -1.0382 -0.2992 -0.2992 0.6473 0.6473 3.3866 3.3866 4.1151 4.1151 4.1517 4.1517 4.4791 4.4791 4.5934 4.5934 4.8838 4.8838 4.9444 4.9444 4.9505 4.9505 5.0233 5.0233 5.0848 5.0848 5.1453 5.1453 5.2962 5.2962 5.3542 5.3542 5.4731 5.4731 5.6548 5.6548 5.8323 5.8323 5.8475 5.8475 5.9408 5.9408 5.9957 5.9957 6.6626 6.6626 6.7854 6.7854 6.8975 6.8975 6.9558 6.9558 7.4268 7.4268 7.5228 7.5228 7.5425 7.5425 7.6896 7.6896 7.7223 7.7223 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 0.9983 0.9983 0.1325 0.1325 0.0021 0.0021 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 0.0593 ( 7472 PWs) bands (ev): -6.7213 -6.7213 -6.5593 -6.5593 -6.2411 -6.2411 -5.8150 -5.8150 -5.2678 -5.2678 -5.0030 -5.0030 -4.5542 -4.5542 -2.5086 -2.5086 -1.9676 -1.9676 -1.2125 -1.2125 -0.1560 -0.1560 0.5801 0.5801 3.4918 3.4918 3.8642 3.8642 4.2848 4.2848 4.5054 4.5054 4.5621 4.5621 4.8543 4.8543 4.8838 4.8838 5.0529 5.0529 5.0840 5.0840 5.1471 5.1471 5.1543 5.1543 5.2304 5.2304 5.4072 5.4072 5.4600 5.4600 5.5362 5.5362 5.7065 5.7065 5.8381 5.8381 6.0642 6.0642 6.1154 6.1154 6.4890 6.4890 6.7384 6.7384 7.0630 7.0630 7.0663 7.0663 7.3221 7.3221 7.4115 7.4115 7.4732 7.4732 7.6754 7.6754 7.9915 7.9915 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 0.9999 0.9999 0.0000 0.0000 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 0.1925-0.0000 ( 7451 PWs) bands (ev): -6.4622 -6.4622 -6.2884 -6.2884 -6.0168 -6.0168 -5.5118 -5.5118 -5.2080 -5.2080 -4.6017 -4.6017 -4.5500 -4.5500 -2.2225 -2.2225 -2.1716 -2.1716 -1.2294 -1.2294 -0.6562 -0.6562 0.0486 0.0486 2.8675 2.8675 3.1043 3.1043 3.1969 3.1969 3.3928 3.3928 3.6652 3.6652 3.7561 3.7561 3.9101 3.9101 4.1179 4.1179 4.2439 4.2439 4.3953 4.3953 4.6988 4.6988 4.9266 4.9266 5.0930 5.0930 5.2629 5.2629 5.3420 5.3420 5.5588 5.5588 5.6718 5.6718 5.8253 5.8253 6.1034 6.1034 6.3429 6.3429 6.8199 6.8199 7.2392 7.2392 7.5479 7.5479 7.6571 7.6571 7.7858 7.7858 8.2036 8.2036 8.3183 8.3183 8.4064 8.4064 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 0.9785 0.9785 0.0000 0.0000 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 0.1925 0.0593 ( 7465 PWs) bands (ev): -6.4589 -6.4589 -6.3007 -6.3007 -5.9899 -5.9899 -5.5819 -5.5819 -5.0617 -5.0617 -4.8290 -4.8290 -4.4090 -4.4090 -2.3962 -2.3962 -1.9256 -1.9256 -1.3653 -1.3653 -0.5809 -0.5809 0.0293 0.0293 2.8826 2.8826 3.0399 3.0399 3.2214 3.2214 3.4750 3.4750 3.5699 3.5699 3.7781 3.7781 3.9445 3.9445 4.1244 4.1244 4.2696 4.2696 4.3871 4.3871 4.6587 4.6587 4.8465 4.8465 5.0804 5.0804 5.2123 5.2123 5.4655 5.4655 5.5826 5.5826 5.7494 5.7494 5.8875 5.8875 6.1032 6.1032 6.1699 6.1699 6.7725 6.7725 7.2340 7.2340 7.6220 7.6220 7.7025 7.7025 7.9144 7.9144 8.0381 8.0381 8.3321 8.3321 8.4404 8.4404 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 0.9993 0.9993 0.0000 0.0000 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 0.3849-0.0000 ( 7498 PWs) bands (ev): -5.7244 -5.7244 -5.5666 -5.5666 -5.3221 -5.3221 -4.9078 -4.9078 -4.6974 -4.6974 -4.3187 -4.3187 -4.2070 -4.2070 -2.4402 -2.4402 -2.1958 -2.1958 -1.9888 -1.9888 -1.6348 -1.6348 -0.9843 -0.9843 1.3515 1.3515 1.6007 1.6007 2.0720 2.0720 2.5539 2.5539 2.7563 2.7563 3.0499 3.0499 3.2596 3.2596 3.4102 3.4102 3.5102 3.5102 3.6239 3.6239 3.8417 3.8417 3.9118 3.9118 4.3353 4.3353 4.5574 4.5574 4.7096 4.7096 5.0666 5.0666 5.3042 5.3042 5.3984 5.3984 5.7559 5.7559 5.8613 5.8613 6.4468 6.4468 7.3099 7.3099 7.5148 7.5148 7.7823 7.7823 7.8394 7.8394 8.2493 8.2493 8.6340 8.6340 8.7160 8.7160 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 0.0000 0.0000 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 0.3849 0.0593 ( 7480 PWs) bands (ev): -5.7217 -5.7217 -5.5769 -5.5769 -5.2979 -5.2979 -4.9721 -4.9721 -4.5724 -4.5724 -4.4467 -4.4467 -4.1558 -4.1558 -2.4173 -2.4173 -2.2483 -2.2483 -1.9547 -1.9547 -1.6378 -1.6378 -0.9863 -0.9863 1.3652 1.3652 1.5728 1.5728 2.0814 2.0814 2.5564 2.5564 2.8700 2.8700 2.9768 2.9768 3.2359 3.2359 3.3113 3.3113 3.5457 3.5457 3.6179 3.6179 3.7722 3.7722 4.0640 4.0640 4.2845 4.2845 4.5753 4.5753 4.8055 4.8055 5.1072 5.1072 5.1950 5.1950 5.3869 5.3869 5.6321 5.6321 6.0089 6.0089 6.3197 6.3197 7.4120 7.4120 7.6610 7.6610 7.7709 7.7709 8.0007 8.0007 8.1217 8.1217 8.2928 8.2928 8.7238 8.7238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7508 PWs) bands (ev): -4.9659 -4.9659 -4.8018 -4.8018 -4.6888 -4.6888 -4.5236 -4.5236 -4.4920 -4.4920 -4.2888 -4.2888 -4.2576 -4.2576 -2.9590 -2.9590 -2.7655 -2.7655 -2.4857 -2.4857 -2.1154 -2.1154 -1.2927 -1.2927 0.7866 0.7866 1.0522 1.0522 1.6157 1.6157 2.2797 2.2797 2.6074 2.6074 2.6824 2.6824 2.9325 2.9325 3.0190 3.0190 3.1431 3.1431 3.3214 3.3214 3.5107 3.5107 3.8555 3.8555 4.1363 4.1363 4.2733 4.2733 4.6032 4.6032 4.7066 4.7066 4.8402 4.8402 5.3991 5.3991 5.4045 5.4045 5.9319 5.9319 5.9391 5.9391 7.4357 7.4357 7.5256 7.5256 7.7379 7.7379 7.8813 7.8813 7.8936 7.8936 8.0397 8.0397 8.7673 8.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0593 ( 7510 PWs) bands (ev): -4.9659 -4.9659 -4.8018 -4.8018 -4.6890 -4.6890 -4.5225 -4.5225 -4.4927 -4.4927 -4.2928 -4.2928 -4.2537 -4.2537 -2.9707 -2.9707 -2.7345 -2.7345 -2.5139 -2.5139 -2.1053 -2.1053 -1.2942 -1.2942 0.8244 0.8244 0.9744 0.9744 1.7269 1.7269 2.3241 2.3241 2.3738 2.3738 2.5967 2.5967 3.0022 3.0022 3.1035 3.1035 3.1904 3.1904 3.4657 3.4657 3.5996 3.5996 3.7057 3.7057 4.0814 4.0814 4.2590 4.2590 4.4439 4.4439 4.6874 4.6874 4.9488 4.9488 5.3138 5.3138 5.5461 5.5461 5.7763 5.7763 6.3466 6.3466 7.1362 7.1362 7.1867 7.1867 7.5086 7.5086 7.8927 7.8927 8.3628 8.3628 8.5908 8.5908 8.6515 8.6515 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 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 7467 PWs) bands (ev): -5.9588 -5.9588 -5.7946 -5.7946 -5.5404 -5.5404 -5.0814 -5.0814 -4.8476 -4.8476 -4.3473 -4.3473 -4.2984 -4.2984 -2.2341 -2.2341 -2.1236 -2.1236 -1.6956 -1.6956 -1.4222 -1.4222 -0.8175 -0.8175 2.1129 2.1129 2.2061 2.2061 2.2740 2.2740 2.3651 2.3651 2.7941 2.7941 2.9799 2.9799 3.0651 3.0651 3.2560 3.2560 3.4466 3.4466 3.7865 3.7865 4.0728 4.0728 4.1926 4.1926 4.3580 4.3580 4.8282 4.8282 4.9049 4.9049 5.2698 5.2698 5.5968 5.5968 5.6451 5.6451 6.0135 6.0135 6.0957 6.0957 6.2900 6.2900 7.5960 7.5960 7.6870 7.6870 7.8534 7.8534 7.9243 7.9243 8.3588 8.3588 8.4202 8.4202 8.8645 8.8645 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 0.0000 0.0000 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 = 0.1667 0.2887 0.0593 ( 7466 PWs) bands (ev): -5.9560 -5.9560 -5.8052 -5.8052 -5.5169 -5.5169 -5.1463 -5.1463 -4.7282 -4.7282 -4.5106 -4.5106 -4.2029 -4.2029 -2.2933 -2.2933 -2.0334 -2.0334 -1.7433 -1.7433 -1.4073 -1.4073 -0.8182 -0.8182 2.0837 2.0837 2.2156 2.2156 2.2960 2.2960 2.4366 2.4366 2.6507 2.6507 2.9513 2.9513 3.1319 3.1319 3.2999 3.2999 3.4865 3.4865 3.7463 3.7463 4.0042 4.0042 4.2998 4.2998 4.4051 4.4051 4.6051 4.6051 5.0091 5.0091 5.3660 5.3660 5.4295 5.4295 5.7148 5.7148 5.9335 5.9335 6.1727 6.1727 6.3907 6.3907 7.3940 7.3940 7.6577 7.6577 7.8501 7.8501 8.1169 8.1169 8.2897 8.2897 8.5241 8.5241 8.7398 8.7398 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 7499 PWs) bands (ev): -5.1050 -5.1050 -4.9639 -4.9639 -4.7652 -4.7652 -4.4828 -4.4828 -4.3983 -4.3983 -4.1620 -4.1620 -4.1169 -4.1169 -2.7477 -2.7477 -2.5667 -2.5667 -2.4690 -2.4690 -2.2891 -2.2891 -1.4884 -1.4884 1.1639 1.1639 1.2713 1.2713 1.9572 1.9572 2.0370 2.0370 2.2314 2.2314 2.4378 2.4378 2.5015 2.5015 2.5859 2.5859 2.7000 2.7000 3.3095 3.3095 3.5184 3.5184 3.7410 3.7410 3.8487 3.8487 4.1009 4.1009 4.4403 4.4403 4.8862 4.8862 5.1688 5.1688 5.4418 5.4418 5.5630 5.5630 5.9639 5.9639 6.2187 6.2187 7.3089 7.3089 7.5367 7.5367 7.8834 7.8834 8.0527 8.0527 8.4035 8.4035 8.7253 8.7253 9.0976 9.0976 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 0.0000 0.0000 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 = 0.1667 0.4811 0.0593 ( 7496 PWs) bands (ev): -5.1041 -5.1041 -4.9676 -4.9676 -4.7563 -4.7563 -4.5092 -4.5092 -4.3710 -4.3710 -4.1752 -4.1752 -4.1107 -4.1107 -2.7497 -2.7497 -2.5596 -2.5596 -2.4749 -2.4749 -2.2883 -2.2883 -1.4884 -1.4884 1.1248 1.1248 1.3396 1.3396 1.9287 1.9287 2.0051 2.0051 2.1707 2.1707 2.3920 2.3920 2.5682 2.5682 2.7128 2.7128 2.7927 2.7927 3.1590 3.1590 3.4460 3.4460 3.5814 3.5814 4.0213 4.0213 4.3230 4.3230 4.4939 4.4939 4.5929 4.5929 5.1813 5.1813 5.4154 5.4154 5.7708 5.7708 5.8539 5.8539 6.2211 6.2211 7.3251 7.3251 7.4484 7.4484 7.9437 7.9437 8.0616 8.0616 8.4636 8.4636 8.6555 8.6555 9.1545 9.1545 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 0.0000 0.0000 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 0.5774-0.0000 ( 7527 PWs) bands (ev): -4.6544 -4.6544 -4.4676 -4.4676 -4.4605 -4.4605 -4.1258 -4.1258 -4.1153 -4.1153 -4.0875 -4.0875 -4.0776 -4.0776 -2.9087 -2.9087 -2.9072 -2.9072 -2.8626 -2.8626 -2.8607 -2.8607 -1.7874 -1.7874 1.4149 1.4149 1.5552 1.5552 1.5601 1.5601 1.7928 1.7928 1.8167 1.8167 1.8614 1.8614 2.2212 2.2212 2.2371 2.2371 2.3046 2.3046 3.1000 3.1000 3.1972 3.1972 3.4225 3.4225 3.5864 3.5864 3.9519 3.9519 4.0089 4.0089 5.0333 5.0333 5.3815 5.3815 5.4713 5.4713 5.5198 5.5198 5.6248 5.6248 5.6319 5.6319 7.8000 7.8000 7.8840 7.8840 7.9465 7.9465 8.1804 8.1804 8.2991 8.2991 8.4352 8.4352 9.7967 9.7967 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 0.0000 0.0000 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 0.5774 0.0593 ( 7536 PWs) bands (ev): -4.6544 -4.6544 -4.4676 -4.4676 -4.4605 -4.4605 -4.1258 -4.1258 -4.1153 -4.1153 -4.0875 -4.0875 -4.0775 -4.0775 -2.9086 -2.9086 -2.9072 -2.9072 -2.8626 -2.8626 -2.8607 -2.8607 -1.7874 -1.7874 1.4334 1.4334 1.5920 1.5920 1.5999 1.5999 1.7120 1.7120 1.7309 1.7309 1.7864 1.7864 2.3167 2.3167 2.3340 2.3340 2.4872 2.4872 2.8502 2.8502 3.0691 3.0691 3.1707 3.1707 4.0112 4.0112 4.1578 4.1578 4.2050 4.2050 4.6129 4.6129 5.0239 5.0239 5.0425 5.0425 5.7956 5.7956 5.9981 5.9981 6.0273 6.0273 7.4052 7.4052 7.5739 7.5739 7.6317 7.6317 8.5820 8.5820 8.7561 8.7561 8.8512 8.8512 9.5294 9.5297 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 0.0000 0.0000 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 0.1925-0.0593 ( 7465 PWs) bands (ev): -6.4591 -6.4591 -6.3002 -6.3002 -5.9912 -5.9912 -5.5786 -5.5786 -5.0746 -5.0746 -4.8128 -4.8128 -4.4158 -4.4158 -2.3766 -2.3766 -1.9705 -1.9705 -1.3186 -1.3186 -0.6139 -0.6139 0.0424 0.0424 2.8866 2.8866 3.0241 3.0241 3.2884 3.2884 3.3808 3.3808 3.6291 3.6291 3.7841 3.7841 3.8723 3.8723 4.1018 4.1018 4.3048 4.3048 4.3946 4.3946 4.7239 4.7239 4.8711 4.8711 5.1206 5.1206 5.2233 5.2233 5.4026 5.4026 5.5624 5.5624 5.6141 5.6141 5.7468 5.7468 6.2970 6.2970 6.4226 6.4226 6.5493 6.5493 7.3650 7.3650 7.4620 7.4620 7.7324 7.7324 7.9225 7.9225 7.9985 7.9985 8.2376 8.2376 8.6165 8.6165 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 0.0000 0.0000 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 0.3849-0.0593 ( 7480 PWs) bands (ev): -5.7227 -5.7227 -5.5729 -5.5729 -5.3090 -5.3090 -4.9406 -4.9406 -4.6564 -4.6564 -4.3474 -4.3474 -4.1957 -4.1957 -2.4253 -2.4253 -2.2099 -2.2099 -1.9999 -1.9999 -1.6210 -1.6210 -0.9870 -0.9870 1.3905 1.3905 1.5151 1.5151 2.2094 2.2094 2.5521 2.5521 2.6111 2.6111 3.0449 3.0449 3.2867 3.2867 3.3598 3.3598 3.4751 3.4751 3.7532 3.7532 3.9282 3.9282 4.0320 4.0320 4.1761 4.1761 4.3871 4.3871 4.7958 4.7958 5.0863 5.0863 5.2913 5.2913 5.4682 5.4682 5.6119 5.6119 5.9015 5.9015 6.6384 6.6384 7.1656 7.1656 7.4438 7.4438 7.6318 7.6318 7.9747 7.9747 8.4747 8.4747 8.5470 8.5470 8.7632 8.7632 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 0.0000 0.0000 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 =-0.1667 0.4811-0.0593 ( 7496 PWs) bands (ev): -5.1046 -5.1046 -4.9655 -4.9655 -4.7624 -4.7624 -4.4859 -4.4859 -4.3986 -4.3986 -4.1522 -4.1522 -4.1249 -4.1249 -2.7462 -2.7462 -2.5763 -2.5763 -2.4577 -2.4577 -2.2924 -2.2924 -1.4884 -1.4884 1.1164 1.1164 1.3648 1.3648 1.8863 1.8863 2.0035 2.0035 2.1504 2.1504 2.4183 2.4183 2.5665 2.5665 2.7497 2.7497 2.8895 2.8895 3.0749 3.0749 3.4043 3.4043 3.6056 3.6056 3.9721 3.9721 4.0965 4.0965 4.7506 4.7506 4.9106 4.9106 5.0139 5.0139 5.3488 5.3488 5.5541 5.5541 5.9700 5.9700 6.1577 6.1577 7.4660 7.4660 7.5960 7.5960 7.8612 7.8612 8.0890 8.0890 8.3801 8.3801 8.5743 8.5743 9.0191 9.0191 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 0.0000 0.0000 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 6.8719 ev ! total energy = -291.34726950 Ry Harris-Foulkes estimate = -291.34726950 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 45.93718294 Ry hartree contribution = 9.46032444 Ry xc contribution = -171.58864729 Ry ewald contribution = -175.15610968 Ry smearing contrib. (-TS) = -0.00001991 Ry convergence has been achieved in 13 iterations Writing output data file GeSb4Te7.save init_run : 2.60s CPU 2.72s WALL ( 1 calls) electrons : 81.14s CPU 82.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 1.67s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.55s CPU 68.30s WALL ( 14 calls) sum_band : 11.50s CPU 11.61s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 2.04s CPU 2.09s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 493 calls) cegterg : 65.03s CPU 65.71s WALL ( 238 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.97s WALL ( 238 calls) addusdens : 0.91s CPU 0.91s WALL ( 14 calls) Called by *egterg: h_psi : 40.91s CPU 41.64s WALL ( 1110 calls) s_psi : 3.82s CPU 3.76s WALL ( 1110 calls) g_psi : 0.05s CPU 0.04s WALL ( 855 calls) cdiaghg : 16.06s CPU 16.24s WALL ( 1076 calls) cegterg:over : 2.07s CPU 2.12s WALL ( 855 calls) cegterg:upda : 1.55s CPU 1.39s WALL ( 855 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 243 calls) cdiaghg:chol : 0.77s CPU 0.74s WALL ( 1076 calls) cdiaghg:inve : 0.43s CPU 0.48s WALL ( 1076 calls) cdiaghg:para : 0.90s CPU 0.95s WALL ( 2152 calls) Called by h_psi: h_psi:vloc : 32.37s CPU 32.99s WALL ( 1110 calls) h_psi:vnl : 8.50s CPU 8.61s WALL ( 1110 calls) add_vuspsi : 4.50s CPU 4.58s WALL ( 1110 calls) General routines calbec : 5.43s CPU 5.47s WALL ( 1348 calls) fft : 0.20s CPU 0.20s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 36.76s CPU 37.36s WALL ( 248576 calls) interpolate : 0.07s CPU 0.08s WALL ( 112 calls) Parallel routines fft_scatter : 25.41s CPU 25.72s WALL ( 249116 calls) PWSCF : 1m28.50s CPU 1m30.58s WALL This run was terminated on: 23: 3:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=