Program PWSCF v.5.1.1 starts on 19Oct2015 at 0:34:55 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 2401 2401 346 Max 42 42 12 2407 2407 352 Sum 1981 1981 559 115419 115419 16683 bravais-lattice index = 14 lattice parameter (alat) = 8.3734 a.u. unit-cell volume = 821.2240 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.373376 celldm(2)= 1.000000 celldm(3)= 1.615211 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 1.615211 ) 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 0.619114 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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: /home/autes/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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8076055 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1547785), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3095571), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1547785), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3095571), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1547785), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3095571), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1547785), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3095571), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1547785), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3095571), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1547785), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3095571), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1547785), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3095571), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1547785), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3095571), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 115419 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 628, 48) NL pseudopotentials 0.79 Mb ( 314, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2404) G-vector shells 0.01 Mb ( 1147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 628, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 39.98278, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 45.7 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 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 = 7.51E-05, avg # of iterations = 4.6 total cpu time spent up to now is 75.6 secs total energy = -366.35450393 Ry Harris-Foulkes estimate = -366.35741600 Ry estimated scf accuracy < 0.02638928 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.3 secs total energy = -366.35486450 Ry Harris-Foulkes estimate = -366.35534324 Ry estimated scf accuracy < 0.01005400 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.2 total cpu time spent up to now is 94.9 secs total energy = -366.35539139 Ry Harris-Foulkes estimate = -366.35525167 Ry estimated scf accuracy < 0.00146344 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.8 total cpu time spent up to now is 107.8 secs total energy = -366.35554323 Ry Harris-Foulkes estimate = -366.35564009 Ry estimated scf accuracy < 0.00020384 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 124.7 secs total energy = -366.35556828 Ry Harris-Foulkes estimate = -366.35566326 Ry estimated scf accuracy < 0.00020485 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 136.2 secs total energy = -366.35560301 Ry Harris-Foulkes estimate = -366.35560258 Ry estimated scf accuracy < 0.00000167 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 4.0 total cpu time spent up to now is 154.0 secs total energy = -366.35560361 Ry Harris-Foulkes estimate = -366.35560428 Ry estimated scf accuracy < 0.00000140 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.0 secs total energy = -366.35560390 Ry Harris-Foulkes estimate = -366.35560391 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 3.2 total cpu time spent up to now is 180.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14485 PWs) bands (ev): -40.5987 -40.5987 -40.5978 -40.5978 -4.3917 -4.3917 -3.2856 -3.2856 -1.1727 -1.1727 -1.1503 -1.1503 -1.1299 -1.1299 -0.9817 -0.9817 -0.8770 -0.8770 -0.8258 -0.8258 -0.7505 -0.7505 -0.7443 -0.7443 -0.7021 -0.7021 -0.5104 -0.5104 1.0058 1.0058 5.3659 5.3659 5.7510 5.7510 6.2266 6.2266 6.8336 6.8336 7.0176 7.0176 7.1885 7.1885 7.5814 7.5814 8.6974 8.6974 8.7526 8.7526 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 0.9981 0.9981 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1548 ( 14546 PWs) bands (ev): -40.5986 -40.5986 -40.5979 -40.5979 -4.2632 -4.2632 -3.4916 -3.4916 -1.1700 -1.1700 -1.1542 -1.1542 -1.1235 -1.1235 -1.0244 -1.0244 -0.8741 -0.8741 -0.8338 -0.8338 -0.7466 -0.7466 -0.7378 -0.7378 -0.7080 -0.7080 -0.6519 -0.6519 1.7278 1.7278 5.1277 5.1277 5.4967 5.4967 5.8889 5.8889 6.2465 6.2465 6.6564 6.6564 7.3585 7.3585 8.4216 8.4216 8.7997 8.7997 8.8410 8.8410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3096 ( 14588 PWs) bands (ev): -40.5983 -40.5983 -40.5983 -40.5983 -3.9147 -3.9147 -3.9147 -3.9147 -1.1628 -1.1628 -1.1628 -1.1628 -1.0931 -1.0931 -1.0931 -1.0931 -0.8593 -0.8593 -0.8593 -0.8593 -0.7302 -0.7302 -0.7302 -0.7302 -0.7225 -0.7225 -0.7225 -0.7225 3.2664 3.2664 3.2664 3.2664 5.8398 5.8398 5.8398 5.8398 6.2505 6.2505 6.2505 6.2505 7.8532 7.8532 7.8532 7.8532 9.2129 9.2131 9.2137 9.2142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 14535 PWs) bands (ev): -40.5987 -40.5987 -40.5978 -40.5978 -4.2469 -4.2469 -3.1856 -3.1800 -1.1658 -1.1637 -1.1413 -1.1392 -1.1359 -1.1164 -1.0202 -0.9376 -0.8732 -0.8598 -0.8272 -0.8142 -0.7537 -0.7462 -0.7458 -0.7427 -0.7074 -0.7062 -0.5205 -0.4668 1.0863 1.1349 4.0891 4.1985 4.9969 4.9972 5.2274 5.2352 6.3243 6.3245 6.7113 6.7138 7.6925 7.7353 8.3639 8.4083 9.1352 9.1511 9.1651 9.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1548 ( 14543 PWs) bands (ev): -40.5985 -40.5985 -40.5979 -40.5979 -4.1213 -4.1210 -3.3786 -3.3748 -1.1630 -1.1606 -1.1457 -1.1426 -1.1316 -1.1082 -1.0540 -0.9875 -0.8695 -0.8584 -0.8310 -0.8223 -0.7531 -0.7432 -0.7376 -0.7337 -0.7181 -0.7134 -0.6518 -0.6096 1.7524 1.8076 4.2692 4.3317 4.5525 4.5539 5.1987 5.2017 5.7738 5.9303 6.2294 6.2553 7.8423 7.8832 8.5721 8.6443 9.3344 9.3553 9.3818 9.3975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3096 ( 14518 PWs) bands (ev): -40.5982 -40.5982 -40.5982 -40.5982 -3.7830 -3.7830 -3.7815 -3.7815 -1.1551 -1.1551 -1.1520 -1.1520 -1.1080 -1.1080 -1.0709 -1.0709 -0.8540 -0.8540 -0.8458 -0.8458 -0.7451 -0.7451 -0.7315 -0.7315 -0.7150 -0.7150 -0.7038 -0.7038 3.1042 3.1042 3.1828 3.1828 4.8371 4.8371 5.0167 5.0167 5.6324 5.6324 5.6626 5.6626 8.2252 8.2252 8.2714 8.2714 9.7048 9.7050 9.7895 9.7895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 14519 PWs) bands (ev): -40.5986 -40.5986 -40.5977 -40.5977 -3.8550 -3.8543 -2.9613 -2.9509 -1.1515 -1.1495 -1.1150 -1.1086 -1.1010 -1.0963 -1.0477 -0.8990 -0.8446 -0.8295 -0.8052 -0.7994 -0.7536 -0.7398 -0.7363 -0.7336 -0.7113 -0.7045 -0.4787 -0.3903 1.1544 1.2878 2.7126 2.8551 3.3788 3.4598 4.3024 4.3196 5.5329 5.6203 6.0186 6.0343 7.5428 7.5749 8.2275 8.2290 9.2876 9.3599 9.4780 9.4801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1548 ( 14491 PWs) bands (ev): -40.5985 -40.5985 -40.5978 -40.5978 -3.7407 -3.7406 -3.1092 -3.1020 -1.1484 -1.1446 -1.1251 -1.1058 -1.1019 -1.0846 -1.0694 -0.9436 -0.8407 -0.8325 -0.8095 -0.8019 -0.7540 -0.7364 -0.7308 -0.7239 -0.7198 -0.7076 -0.6057 -0.5318 1.5172 1.6252 2.8856 2.9115 3.2177 3.4091 4.4742 4.4844 5.4521 5.4628 5.7497 5.7561 7.5176 7.5209 8.0525 8.0691 8.8449 8.8495 10.0324 10.0418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3096 ( 14498 PWs) bands (ev): -40.5981 -40.5981 -40.5981 -40.5981 -3.4429 -3.4429 -3.4405 -3.4405 -1.1389 -1.1389 -1.1257 -1.1257 -1.0957 -1.0957 -1.0341 -1.0341 -0.8259 -0.8259 -0.8238 -0.8238 -0.7470 -0.7470 -0.7269 -0.7269 -0.6940 -0.6940 -0.6662 -0.6662 2.1851 2.1851 2.2421 2.2421 4.3750 4.3750 4.5112 4.5112 4.9753 4.9753 5.0002 5.0002 7.8160 7.8160 7.8312 7.8312 9.5376 9.5376 9.6018 9.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 14468 PWs) bands (ev): -40.5985 -40.5985 -40.5976 -40.5976 -3.4052 -3.4034 -2.8344 -2.8265 -1.1456 -1.1441 -1.0866 -1.0725 -1.0672 -1.0509 -0.9937 -0.9029 -0.8179 -0.8125 -0.7843 -0.7706 -0.7338 -0.7311 -0.7126 -0.7053 -0.6724 -0.6477 -0.4615 -0.3821 0.9648 1.0511 1.9484 1.9754 2.6732 2.7865 3.8789 3.8903 4.7071 4.7606 5.6312 5.6372 7.3073 7.3146 7.8859 7.8869 9.3069 9.3074 9.5795 9.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1548 ( 14478 PWs) bands (ev): -40.5984 -40.5984 -40.5978 -40.5978 -3.3185 -3.3174 -2.9101 -2.9044 -1.1414 -1.1406 -1.1057 -1.0941 -1.0422 -1.0378 -0.9991 -0.9275 -0.8181 -0.8174 -0.7933 -0.7821 -0.7316 -0.7304 -0.7127 -0.7017 -0.6527 -0.6381 -0.5106 -0.4465 0.9078 0.9548 1.6177 1.6272 3.3582 3.4396 4.0639 4.0731 5.0127 5.0387 5.3287 5.3309 7.3962 7.4089 7.5474 7.5557 8.8686 8.9023 9.9646 9.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3096 ( 14498 PWs) bands (ev): -40.5981 -40.5981 -40.5981 -40.5981 -3.1093 -3.1093 -3.1078 -3.1078 -1.1281 -1.1281 -1.1248 -1.1248 -1.0165 -1.0165 -0.9899 -0.9899 -0.8129 -0.8129 -0.8052 -0.8052 -0.7221 -0.7221 -0.7149 -0.7149 -0.5951 -0.5951 -0.5730 -0.5730 1.1205 1.1205 1.1346 1.1346 4.4558 4.4558 4.4857 4.4857 4.7670 4.7670 4.7739 4.7739 7.6327 7.6327 7.6362 7.6362 8.4695 8.4695 8.4922 8.4922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 14505 PWs) bands (ev): -40.5986 -40.5986 -40.5977 -40.5977 -3.9766 -3.9761 -3.0219 -3.0124 -1.1528 -1.1507 -1.1271 -1.1256 -1.1093 -1.1052 -1.0406 -0.9068 -0.8549 -0.8359 -0.8103 -0.8070 -0.7539 -0.7517 -0.7370 -0.7361 -0.7120 -0.7053 -0.4944 -0.4134 1.1798 1.2887 3.1191 3.2882 3.7939 3.7971 4.3370 4.3629 5.5482 5.5657 6.0345 6.0790 8.3526 8.4185 8.5810 8.6833 9.3011 9.3436 9.4214 9.4741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1548 ( 14515 PWs) bands (ev): -40.5985 -40.5985 -40.5978 -40.5978 -3.8579 -3.8578 -3.1855 -3.1790 -1.1482 -1.1476 -1.1302 -1.1232 -1.1178 -1.0918 -1.0672 -0.9555 -0.8507 -0.8375 -0.8121 -0.8112 -0.7521 -0.7517 -0.7319 -0.7273 -0.7188 -0.7119 -0.6233 -0.5569 1.6727 1.7790 3.4067 3.4495 3.4653 3.6275 4.3175 4.3411 5.2715 5.2857 5.8785 5.9170 8.2415 8.2476 8.5039 8.5421 9.6098 9.6268 9.7499 9.7682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3096 ( 14510 PWs) bands (ev): -40.5982 -40.5982 -40.5982 -40.5982 -3.5451 -3.5451 -3.5425 -3.5425 -1.1394 -1.1394 -1.1325 -1.1325 -1.1088 -1.1088 -1.0462 -1.0462 -0.8358 -0.8358 -0.8268 -0.8268 -0.7520 -0.7520 -0.7283 -0.7283 -0.7057 -0.7057 -0.6765 -0.6765 2.5590 2.5590 2.6453 2.6453 4.3503 4.3503 4.5537 4.5537 4.8342 4.8342 4.9422 4.9422 8.6629 8.6629 8.7788 8.7788 9.5328 9.5328 9.6031 9.6031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 14476 PWs) bands (ev): -40.5986 -40.5986 -40.5977 -40.5977 -3.5322 -3.5303 -2.8532 -2.8417 -1.1458 -1.1341 -1.1011 -1.0910 -1.0726 -1.0614 -1.0318 -0.8888 -0.8227 -0.8074 -0.7941 -0.7678 -0.7490 -0.7386 -0.7260 -0.7180 -0.7078 -0.6761 -0.4255 -0.3401 1.0605 1.1920 2.5078 2.5304 2.7137 2.9187 3.4140 3.4653 4.7715 4.7974 5.0945 5.1415 8.3277 8.3981 8.7119 8.7420 9.1724 9.2847 10.0015 10.0911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1548 ( 14493 PWs) bands (ev): -40.5984 -40.5984 -40.5978 -40.5978 -3.4353 -3.4344 -2.9511 -2.9430 -1.1408 -1.1310 -1.1089 -1.0940 -1.0714 -1.0641 -1.0304 -0.9219 -0.8179 -0.8120 -0.7981 -0.7754 -0.7495 -0.7382 -0.7241 -0.7122 -0.6957 -0.6746 -0.5273 -0.4543 1.1656 1.2458 2.1633 2.1672 3.2119 3.3603 3.6223 3.7317 4.5053 4.5110 5.4812 5.5142 8.0534 8.1132 8.5420 8.6040 9.2093 9.2575 9.6713 9.6987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3096 ( 14486 PWs) bands (ev): -40.5981 -40.5981 -40.5981 -40.5981 -3.1958 -3.1958 -3.1912 -3.1912 -1.1258 -1.1258 -1.1172 -1.1172 -1.0656 -1.0656 -0.9942 -0.9942 -0.8126 -0.8126 -0.7963 -0.7963 -0.7440 -0.7440 -0.7184 -0.7184 -0.6534 -0.6534 -0.6007 -0.6007 1.5405 1.5405 1.6014 1.6014 3.7812 3.7812 3.9498 3.9498 4.8268 4.8268 4.9637 4.9637 8.2914 8.2914 8.3540 8.3540 9.2664 9.2664 9.3116 9.3116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 14504 PWs) bands (ev): -40.5985 -40.5985 -40.5976 -40.5976 -3.2345 -3.2332 -2.8414 -2.8373 -1.1421 -1.1319 -1.0853 -1.0815 -1.0684 -1.0193 -0.9641 -0.9031 -0.8112 -0.8060 -0.7735 -0.7623 -0.7285 -0.7264 -0.7189 -0.7004 -0.6057 -0.6017 -0.4629 -0.4459 1.1294 1.1567 1.7294 1.7376 2.6970 2.8450 3.2945 3.4910 4.3368 4.4110 4.6272 4.6767 8.2737 8.3378 8.4811 8.5222 9.1935 9.2710 10.3588 10.3616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1548 ( 14483 PWs) bands (ev): -40.5984 -40.5984 -40.5978 -40.5978 -3.1665 -3.1657 -2.8842 -2.8812 -1.1372 -1.1289 -1.0975 -1.0955 -1.0512 -1.0160 -0.9712 -0.9244 -0.8087 -0.8058 -0.7813 -0.7719 -0.7336 -0.7268 -0.7182 -0.7021 -0.5907 -0.5805 -0.4717 -0.4543 0.9419 0.9597 1.4075 1.4116 3.0530 3.1527 3.8530 3.9975 4.1681 4.2039 5.0565 5.0766 8.1733 8.2455 8.4100 8.4695 9.0458 9.0966 9.7785 9.7917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3096 ( 14480 PWs) bands (ev): -40.5981 -40.5981 -40.5981 -40.5981 -3.0153 -3.0153 -3.0092 -3.0092 -1.1240 -1.1240 -1.1130 -1.1130 -1.0242 -1.0242 -0.9635 -0.9635 -0.8021 -0.8021 -0.7909 -0.7909 -0.7287 -0.7287 -0.7130 -0.7130 -0.5514 -0.5514 -0.4953 -0.4953 0.9625 0.9625 1.0133 1.0133 3.5387 3.5387 3.6905 3.6905 5.0373 5.0373 5.1631 5.1631 7.9395 7.9395 7.9753 7.9753 8.9620 8.9620 9.0137 9.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 14484 PWs) bands (ev): -40.5985 -40.5985 -40.5976 -40.5976 -3.1500 -3.1458 -2.8656 -2.8565 -1.1352 -1.1228 -1.0904 -1.0841 -1.0681 -1.0219 -0.9598 -0.9010 -0.8040 -0.7950 -0.7695 -0.7438 -0.7422 -0.7251 -0.7119 -0.7114 -0.6311 -0.5834 -0.4431 -0.3837 1.2259 1.3263 1.8748 1.9374 2.4372 2.4807 3.2952 3.4016 3.7640 3.7891 4.2434 4.3111 8.1699 8.1757 9.8828 10.0927 10.2067 10.2844 11.0361 11.0413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1548 ( 14500 PWs) bands (ev): -40.5984 -40.5984 -40.5978 -40.5978 -3.0940 -3.0911 -2.8895 -2.8828 -1.1305 -1.1197 -1.0926 -1.0892 -1.0632 -1.0286 -0.9653 -0.9224 -0.7979 -0.7923 -0.7729 -0.7496 -0.7423 -0.7390 -0.7149 -0.7139 -0.5978 -0.5701 -0.4505 -0.4044 1.0548 1.1103 1.5328 1.5550 2.5844 2.6014 3.4901 3.4958 4.0330 4.1331 4.8793 4.9231 8.6524 8.6927 8.7177 8.7632 9.4534 9.5582 10.6496 10.6829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3096 ( 14512 PWs) bands (ev): -40.5981 -40.5981 -40.5981 -40.5981 -2.9785 -2.9785 -2.9695 -2.9695 -1.1200 -1.1200 -1.0961 -1.0961 -1.0469 -1.0469 -0.9569 -0.9569 -0.7917 -0.7917 -0.7687 -0.7687 -0.7442 -0.7442 -0.7168 -0.7168 -0.5439 -0.5439 -0.4649 -0.4649 1.0546 1.0546 1.1556 1.1556 2.9069 2.9069 3.0928 3.0928 5.1817 5.1817 5.2827 5.2827 8.0091 8.0091 8.0466 8.0466 9.9608 9.9608 10.0119 10.0119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1030 ev ! total energy = -366.35560391 Ry Harris-Foulkes estimate = -366.35560392 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.05267415 Ry hartree contribution = 133.64347704 Ry xc contribution = -126.23448834 Ry ewald contribution = -172.71191819 Ry smearing contrib. (-TS) = -0.00000028 Ry convergence has been achieved in 9 iterations Writing output data file LiZnSb.save init_run : 9.75s CPU 20.47s WALL ( 1 calls) electrons : 131.96s CPU 134.89s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 5.74s WALL ( 1 calls) potinit : 0.33s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 109.84s CPU 110.83s WALL ( 10 calls) sum_band : 17.89s CPU 18.15s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.98s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.35s CPU 0.59s WALL ( 10 calls) newd : 4.04s CPU 4.22s WALL ( 10 calls) mix_rho : 0.37s CPU 1.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.60s WALL ( 504 calls) cegterg : 102.17s CPU 103.00s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.11s WALL ( 240 calls) addusdens : 1.59s CPU 1.59s WALL ( 10 calls) Called by *egterg: h_psi : 72.88s CPU 73.74s WALL ( 933 calls) s_psi : 6.67s CPU 6.70s WALL ( 933 calls) g_psi : 0.18s CPU 0.20s WALL ( 669 calls) cdiaghg : 11.20s CPU 11.08s WALL ( 885 calls) cegterg:over : 6.66s CPU 6.44s WALL ( 669 calls) cegterg:upda : 2.37s CPU 2.60s WALL ( 669 calls) cegterg:last : 1.07s CPU 1.16s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 58.75s CPU 59.21s WALL ( 933 calls) h_psi:vnl : 13.92s CPU 14.26s WALL ( 933 calls) add_vuspsi : 5.32s CPU 5.69s WALL ( 933 calls) General routines calbec : 11.50s CPU 11.33s WALL ( 1173 calls) fft : 0.64s CPU 1.51s WALL ( 192 calls) fftw : 66.73s CPU 67.10s WALL ( 152048 calls) Parallel routines fft_scatter : 38.93s CPU 39.10s WALL ( 152240 calls) PWSCF : 2m33.94s CPU 3m29.75s WALL This run was terminated on: 0:38:24 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=