Program PWSCF v.5.1.1 starts on 31Jul2015 at 3:32:29 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 Ga.rel-pbe-dnl-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 22 16 4 956 586 90 Max 23 17 5 962 606 101 Sum 1069 769 223 46061 28543 4523 bravais-lattice index = 14 lattice parameter (alat) = 8.0011 a.u. unit-cell volume = 725.3092 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 242.0000 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)= 8.001100 celldm(2)= 1.000000 celldm(3)= 1.635097 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 1.635097 ) 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 0.611585 ) PseudoPot. # 1 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. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Sb 5.00 121.76000 Sb( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.8175484 ) 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 ) ( -0.8175484 ) 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 ) ( -0.8175484 ) 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 ) ( -0.8175484 ) 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 ) ( -0.8175484 ) 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 ) ( -0.8175484 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1528961), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3057923), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1528961), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3057923), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1528961), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3057923), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1528961), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3057923), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1528961), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3057923), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1528961), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3057923), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1528961), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3057923), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1528961), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3057923), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1528961), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3057923), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1528961), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3057923), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 46061 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 28543 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 162, 44) NL pseudopotentials 0.17 Mb ( 81, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 962) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 162, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99341, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.8 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 1.33E-04, avg # of iterations = 3.6 total cpu time spent up to now is 54.5 secs total energy = -381.87258958 Ry Harris-Foulkes estimate = -381.87887674 Ry estimated scf accuracy < 0.05223988 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 59.4 secs total energy = -381.87115837 Ry Harris-Foulkes estimate = -381.87380352 Ry estimated scf accuracy < 0.02145422 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 1.1 total cpu time spent up to now is 64.0 secs total energy = -381.87173979 Ry Harris-Foulkes estimate = -381.87195753 Ry estimated scf accuracy < 0.00189671 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 4.4 total cpu time spent up to now is 70.5 secs total energy = -381.87205088 Ry Harris-Foulkes estimate = -381.87205474 Ry estimated scf accuracy < 0.00006973 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.7 total cpu time spent up to now is 76.1 secs total energy = -381.87204060 Ry Harris-Foulkes estimate = -381.87205934 Ry estimated scf accuracy < 0.00005776 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.1 secs total energy = -381.87205613 Ry Harris-Foulkes estimate = -381.87206293 Ry estimated scf accuracy < 0.00001947 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 1.2 total cpu time spent up to now is 86.6 secs total energy = -381.87205336 Ry Harris-Foulkes estimate = -381.87205689 Ry estimated scf accuracy < 0.00000603 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.5 total cpu time spent up to now is 92.1 secs total energy = -381.87205508 Ry Harris-Foulkes estimate = -381.87205540 Ry estimated scf accuracy < 0.00000086 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 97.4 secs total energy = -381.87205508 Ry Harris-Foulkes estimate = -381.87205516 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 2.2 total cpu time spent up to now is 103.1 secs total energy = -381.87205508 Ry Harris-Foulkes estimate = -381.87205510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 109.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3633 PWs) bands (ev): -8.6382 -8.6382 -8.6316 -8.6316 -8.6299 -8.6299 -8.6257 -8.6257 -8.2009 -8.2009 -8.1980 -8.1980 -8.1697 -8.1697 -8.1604 -8.1604 -8.1587 -8.1587 -8.1454 -8.1454 -5.2013 -5.2013 -3.3850 -3.3850 0.0320 0.0320 5.1960 5.1960 5.6055 5.6055 6.2671 6.2671 6.9714 6.9714 7.0077 7.0077 7.0859 7.0859 7.3835 7.3835 9.2154 9.2154 9.3483 9.3483 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 0.9963 0.9963 0.9483 0.9483 0.0554 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1529 ( 3598 PWs) bands (ev): -8.6367 -8.6367 -8.6309 -8.6309 -8.6307 -8.6307 -8.6265 -8.6265 -8.2009 -8.2009 -8.1987 -8.1987 -8.1680 -8.1680 -8.1615 -8.1615 -8.1567 -8.1567 -8.1472 -8.1472 -5.0272 -5.0272 -3.8217 -3.8217 0.8239 0.8239 4.6961 4.6961 5.3469 5.3469 5.7633 5.7633 6.3036 6.3036 6.7700 6.7700 7.1951 7.1951 8.3398 8.3398 9.5162 9.5162 9.6447 9.6447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3058 ( 3616 PWs) bands (ev): -8.6337 -8.6337 -8.6337 -8.6337 -8.6286 -8.6286 -8.6286 -8.6286 -8.2002 -8.2002 -8.2002 -8.2002 -8.1646 -8.1646 -8.1646 -8.1646 -8.1520 -8.1520 -8.1520 -8.1520 -4.5278 -4.5278 -4.5278 -4.5278 2.5704 2.5704 2.5704 2.5704 5.7623 5.7623 5.7623 5.7623 6.2000 6.2000 6.2000 6.2000 7.7335 7.7335 7.7335 7.7335 10.1291 10.1291 10.1291 10.1291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3569 PWs) bands (ev): -8.6485 -8.6346 -8.6319 -8.6318 -8.6312 -8.6277 -8.6237 -8.6204 -8.2152 -8.1994 -8.1970 -8.1861 -8.1732 -8.1653 -8.1603 -8.1601 -8.1596 -8.1577 -8.1459 -8.1457 -5.0476 -5.0475 -3.2491 -3.2462 0.0595 0.1005 4.0507 4.1950 5.0399 5.0480 5.1862 5.1887 6.2146 6.3120 6.7093 6.7248 7.9151 7.9198 8.4164 8.4525 9.4112 9.4543 9.6694 9.6791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1529 ( 3590 PWs) bands (ev): -8.6461 -8.6347 -8.6341 -8.6335 -8.6281 -8.6274 -8.6243 -8.6215 -8.2128 -8.1998 -8.1985 -8.1899 -8.1697 -8.1647 -8.1619 -8.1613 -8.1570 -8.1559 -8.1479 -8.1475 -4.8752 -4.8746 -3.6819 -3.6787 0.8134 0.8604 4.1304 4.2125 4.2482 4.4160 5.2489 5.2624 5.7108 5.9042 6.3027 6.3475 8.0108 8.1047 8.7277 8.8983 9.6486 9.6620 10.0229 10.0249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3058 ( 3600 PWs) bands (ev): -8.6401 -8.6401 -8.6344 -8.6344 -8.6259 -8.6259 -8.6243 -8.6243 -8.2065 -8.2065 -8.1952 -8.1952 -8.1649 -8.1649 -8.1632 -8.1632 -8.1523 -8.1523 -8.1517 -8.1517 -4.3810 -4.3810 -4.3789 -4.3789 2.4133 2.4133 2.4821 2.4821 4.8101 4.8101 5.0175 5.0175 5.6946 5.6946 5.7366 5.7366 8.4938 8.4938 8.6208 8.6208 10.1007 10.1007 10.1368 10.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3587 PWs) bands (ev): -8.6564 -8.6394 -8.6329 -8.6324 -8.6312 -8.6260 -8.6206 -8.6132 -8.2244 -8.2040 -8.1951 -8.1775 -8.1742 -8.1660 -8.1616 -8.1581 -8.1574 -8.1551 -8.1476 -8.1459 -4.6038 -4.6028 -2.8752 -2.8735 0.0197 0.1159 2.7089 2.8757 3.2496 3.3198 4.5078 4.5291 5.4809 5.6420 6.0945 6.1237 7.8449 7.9157 8.8369 8.8487 10.1397 10.1811 10.3123 10.3413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1529 ( 3580 PWs) bands (ev): -8.6532 -8.6388 -8.6365 -8.6351 -8.6270 -8.6246 -8.6212 -8.6153 -8.2203 -8.2013 -8.1995 -8.1849 -8.1685 -8.1652 -8.1620 -8.1601 -8.1561 -8.1531 -8.1490 -8.1469 -4.4362 -4.4361 -3.2884 -3.2846 0.5927 0.6863 2.6977 2.7165 3.0682 3.2682 4.6731 4.6846 5.4062 5.4356 5.8128 5.8175 7.6695 7.6849 8.7177 8.7841 9.6283 9.6311 10.7909 10.8113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3058 ( 3576 PWs) bands (ev): -8.6451 -8.6451 -8.6372 -8.6372 -8.6227 -8.6227 -8.6206 -8.6206 -8.2100 -8.2100 -8.1941 -8.1941 -8.1639 -8.1639 -8.1630 -8.1630 -8.1526 -8.1526 -8.1498 -8.1498 -3.9595 -3.9595 -3.9568 -3.9568 1.6605 1.6605 1.7306 1.7306 4.1370 4.1370 4.3211 4.3211 5.1385 5.1385 5.1700 5.1700 8.2315 8.2315 8.3022 8.3022 10.3173 10.3173 10.3794 10.3794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3562 PWs) bands (ev): -8.6586 -8.6476 -8.6328 -8.6325 -8.6294 -8.6258 -8.6171 -8.6113 -8.2256 -8.2117 -8.1910 -8.1797 -8.1725 -8.1688 -8.1592 -8.1557 -8.1542 -8.1539 -8.1477 -8.1446 -3.9496 -3.9474 -2.4874 -2.4830 -0.3149 -0.2168 1.6640 1.7076 2.3609 2.5243 4.0687 4.0917 4.6452 4.7636 5.6452 5.6592 7.6003 7.6330 8.7389 8.7456 10.2361 10.2915 10.5082 10.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1529 ( 3565 PWs) bands (ev): -8.6551 -8.6455 -8.6373 -8.6359 -8.6259 -8.6237 -8.6183 -8.6138 -8.2207 -8.2077 -8.1963 -8.1863 -8.1683 -8.1673 -8.1606 -8.1593 -8.1530 -8.1512 -8.1483 -8.1452 -3.7966 -3.7956 -2.8016 -2.8011 -0.0718 -0.0038 1.2398 1.2529 2.9505 3.0918 4.2424 4.2562 4.9671 5.0228 5.3835 5.3914 7.4700 7.5088 8.1200 8.1585 9.5024 9.5130 11.0037 11.0814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3058 ( 3568 PWs) bands (ev): -8.6465 -8.6465 -8.6407 -8.6407 -8.6208 -8.6208 -8.6198 -8.6198 -8.2087 -8.2087 -8.1977 -8.1977 -8.1638 -8.1638 -8.1637 -8.1637 -8.1506 -8.1506 -8.1477 -8.1477 -3.3695 -3.3695 -3.3681 -3.3681 0.5059 0.5059 0.5318 0.5318 4.2553 4.2553 4.3612 4.3612 4.7462 4.7462 4.7732 4.7732 7.7608 7.7608 7.8071 7.8071 9.4267 9.4267 9.4445 9.4445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3558 PWs) bands (ev): -8.6551 -8.6551 -8.6327 -8.6327 -8.6272 -8.6272 -8.6136 -8.6136 -8.2202 -8.2202 -8.1854 -8.1854 -8.1709 -8.1709 -8.1560 -8.1560 -8.1538 -8.1538 -8.1452 -8.1452 -3.4817 -3.4817 -2.4842 -2.4842 -0.3293 -0.3293 0.8780 0.8780 2.5796 2.5796 3.9219 3.9219 4.2352 4.2352 5.4925 5.4925 7.4982 7.4982 8.6541 8.6541 10.2074 10.2074 10.4974 10.4974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1529 ( 3552 PWs) bands (ev): -8.6519 -8.6519 -8.6367 -8.6367 -8.6244 -8.6244 -8.6156 -8.6156 -8.2154 -8.2154 -8.1912 -8.1912 -8.1684 -8.1684 -8.1594 -8.1594 -8.1513 -8.1513 -8.1456 -8.1456 -3.3523 -3.3523 -2.6373 -2.6373 -0.3478 -0.3478 0.4972 0.4972 3.2143 3.2143 4.0984 4.0984 4.6852 4.6852 5.2078 5.2078 7.6245 7.6245 7.7479 7.7479 9.7368 9.7368 10.3841 10.3841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3058 ( 3540 PWs) bands (ev): -8.6444 -8.6444 -8.6444 -8.6444 -8.6199 -8.6199 -8.6199 -8.6199 -8.2037 -8.2037 -8.2037 -8.2037 -8.1640 -8.1640 -8.1640 -8.1640 -8.1479 -8.1479 -8.1479 -8.1479 -3.0115 -3.0115 -3.0115 -3.0115 -0.0819 -0.0819 -0.0819 -0.0819 4.3799 4.3799 4.3799 4.3799 4.6802 4.6802 4.6802 4.6802 7.5999 7.5999 7.5999 7.5999 9.0180 9.0180 9.0180 9.0180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3575 PWs) bands (ev): -8.6549 -8.6378 -8.6350 -8.6316 -8.6301 -8.6258 -8.6204 -8.6152 -8.2240 -8.2005 -8.1964 -8.1786 -8.1739 -8.1649 -8.1623 -8.1593 -8.1572 -8.1563 -8.1467 -8.1465 -4.7481 -4.7474 -2.9917 -2.9889 0.0633 0.1445 3.0848 3.2665 3.7709 3.8184 4.4131 4.4170 5.7284 5.8087 6.1224 6.1448 8.5397 8.7158 8.8241 8.9147 9.4997 9.5539 10.2780 10.3425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1529 ( 3593 PWs) bands (ev): -8.6519 -8.6392 -8.6361 -8.6327 -8.6281 -8.6249 -8.6210 -8.6169 -8.2200 -8.2004 -8.1987 -8.1853 -8.1686 -8.1644 -8.1625 -8.1603 -8.1558 -8.1554 -8.1480 -8.1478 -4.5788 -4.5784 -3.4132 -3.4092 0.7098 0.7955 3.1565 3.1915 3.3810 3.5691 4.5532 4.5746 5.4504 5.5241 5.7981 5.7998 8.4313 8.4789 8.8318 8.9149 10.2041 10.2064 10.3338 10.3575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3058 ( 3576 PWs) bands (ev): -8.6448 -8.6448 -8.6356 -8.6356 -8.6239 -8.6239 -8.6208 -8.6208 -8.2102 -8.2102 -8.1932 -8.1932 -8.1645 -8.1645 -8.1621 -8.1621 -8.1536 -8.1536 -8.1500 -8.1500 -4.0956 -4.0956 -4.0927 -4.0927 1.9575 1.9575 2.0448 2.0448 4.2603 4.2603 4.4844 4.4844 4.9957 4.9957 5.1182 5.1182 8.9822 8.9822 9.2451 9.2451 9.8568 9.8568 9.9359 9.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3574 PWs) bands (ev): -8.6590 -8.6445 -8.6403 -8.6301 -8.6257 -8.6245 -8.6174 -8.6117 -8.2315 -8.2024 -8.1951 -8.1759 -8.1733 -8.1671 -8.1616 -8.1566 -8.1554 -8.1543 -8.1475 -8.1457 -4.1884 -4.1864 -2.5867 -2.5844 -0.1534 -0.0415 2.2661 2.3095 2.4867 2.6863 3.6413 3.6675 5.0008 5.0959 5.3480 5.3838 8.5413 8.6684 9.3731 9.4990 9.7480 9.8121 10.6561 10.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1529 ( 3573 PWs) bands (ev): -8.6558 -8.6448 -8.6405 -8.6307 -8.6270 -8.6225 -8.6178 -8.6141 -8.2259 -8.2008 -8.1995 -8.1838 -8.1677 -8.1660 -8.1618 -8.1584 -8.1550 -8.1535 -8.1478 -8.1462 -4.0283 -4.0277 -2.9550 -2.9530 0.2253 0.3130 1.8109 1.8171 2.9802 3.1669 3.8152 3.8753 4.8559 4.8684 5.3952 5.4281 8.1382 8.1941 9.0542 9.1499 9.9990 10.0355 10.4540 10.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3058 ( 3578 PWs) bands (ev): -8.6491 -8.6491 -8.6369 -8.6369 -8.6228 -8.6228 -8.6178 -8.6178 -8.2128 -8.2128 -8.1933 -8.1933 -8.1646 -8.1646 -8.1612 -8.1612 -8.1538 -8.1538 -8.1475 -8.1475 -3.5772 -3.5772 -3.5744 -3.5744 0.9636 0.9636 1.0267 1.0267 4.0219 4.0219 4.2580 4.2580 4.4815 4.4815 4.6238 4.6238 8.5967 8.5967 8.7404 8.7404 10.0067 10.0067 10.0550 10.0550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3572 PWs) bands (ev): -8.6582 -8.6526 -8.6431 -8.6281 -8.6248 -8.6221 -8.6148 -8.6121 -8.2346 -8.2046 -8.1931 -8.1782 -8.1731 -8.1687 -8.1583 -8.1554 -8.1543 -8.1534 -8.1468 -8.1444 -3.5297 -3.5276 -2.4412 -2.4373 -0.3199 -0.2493 1.0546 1.0955 2.5128 2.6388 3.3522 3.4870 4.2846 4.3517 4.8942 4.9208 8.4369 8.5384 9.2844 9.3518 9.5241 9.6127 11.1028 11.1653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1529 ( 3567 PWs) bands (ev): -8.6556 -8.6502 -8.6440 -8.6297 -8.6246 -8.6219 -8.6158 -8.6139 -8.2279 -8.2026 -8.1982 -8.1855 -8.1684 -8.1670 -8.1599 -8.1585 -8.1531 -8.1517 -8.1468 -8.1447 -3.3955 -3.3943 -2.6238 -2.6228 -0.2767 -0.2311 0.6723 0.6890 3.0038 3.1445 3.6316 3.8184 4.4438 4.4533 4.8970 4.9279 8.2042 8.3039 8.6702 8.7523 9.9973 10.1047 10.2313 10.2755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3058 ( 3566 PWs) bands (ev): -8.6510 -8.6510 -8.6383 -8.6383 -8.6226 -8.6226 -8.6162 -8.6162 -8.2127 -8.2127 -8.1953 -8.1953 -8.1647 -8.1647 -8.1618 -8.1618 -8.1515 -8.1515 -8.1461 -8.1461 -3.0382 -3.0382 -3.0359 -3.0359 0.0471 0.0471 0.0960 0.0960 3.7020 3.7020 3.9013 3.9013 4.6678 4.6678 4.8231 4.8231 8.0960 8.0960 8.1920 8.1920 9.5838 9.5838 9.6411 9.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3572 PWs) bands (ev): -8.6597 -8.6500 -8.6489 -8.6278 -8.6236 -8.6186 -8.6138 -8.6117 -8.2405 -8.1968 -8.1961 -8.1785 -8.1713 -8.1682 -8.1593 -8.1558 -8.1546 -8.1539 -8.1459 -8.1455 -3.5722 -3.5694 -2.4044 -2.3988 -0.2708 -0.1706 1.2635 1.3228 2.6027 2.6911 2.8545 2.9805 4.2665 4.2987 4.5318 4.5906 8.8210 8.8303 9.9480 10.2678 10.4275 10.4663 10.9154 10.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1529 ( 3579 PWs) bands (ev): -8.6573 -8.6511 -8.6459 -8.6263 -8.6258 -8.6205 -8.6140 -8.6134 -8.2332 -8.2021 -8.1956 -8.1846 -8.1673 -8.1664 -8.1596 -8.1572 -8.1549 -8.1541 -8.1458 -8.1456 -3.4342 -3.4327 -2.6148 -2.6135 -0.1724 -0.1055 0.8743 0.8957 2.8270 2.8611 3.4331 3.5702 4.0018 4.0108 4.9334 4.9833 8.6914 8.7853 9.4774 9.4776 10.0534 10.2435 11.0749 11.1215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3058 ( 3570 PWs) bands (ev): -8.6537 -8.6537 -8.6360 -8.6360 -8.6234 -8.6234 -8.6141 -8.6141 -8.2166 -8.2166 -8.1920 -8.1920 -8.1647 -8.1647 -8.1591 -8.1591 -8.1549 -8.1549 -8.1456 -8.1456 -3.0631 -3.0631 -3.0599 -3.0599 0.2054 0.2054 0.2867 0.2867 3.2385 3.2385 3.4538 3.4538 4.6948 4.6948 4.8112 4.8112 8.4929 8.4929 8.5893 8.5893 10.8868 10.8868 10.9664 10.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3564 PWs) bands (ev): -8.6569 -8.6559 -8.6515 -8.6260 -8.6240 -8.6151 -8.6125 -8.6121 -8.2441 -8.1973 -8.1922 -8.1817 -8.1708 -8.1686 -8.1574 -8.1556 -8.1542 -8.1541 -8.1459 -8.1445 -3.0735 -3.0720 -2.5870 -2.5859 -0.0184 0.0371 0.6078 0.6331 2.2823 2.3469 3.2248 3.4036 3.8318 3.8704 4.0936 4.1443 8.5230 8.5436 10.2424 10.5081 10.7097 10.8770 11.9508 11.9686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1529 ( 3576 PWs) bands (ev): -8.6566 -8.6546 -8.6485 -8.6256 -8.6237 -8.6207 -8.6127 -8.6122 -8.2360 -8.2027 -8.1931 -8.1866 -8.1672 -8.1665 -8.1583 -8.1572 -8.1545 -8.1540 -8.1455 -8.1446 -2.9791 -2.9782 -2.6180 -2.6173 -0.1683 -0.1315 0.2860 0.2966 2.4863 2.5235 3.6473 3.6500 3.8766 4.0130 4.4879 4.5479 8.9677 9.0452 9.3979 9.4358 9.7167 9.8457 10.9287 10.9440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3058 ( 3574 PWs) bands (ev): -8.6555 -8.6555 -8.6359 -8.6359 -8.6235 -8.6235 -8.6124 -8.6124 -8.2180 -8.2180 -8.1921 -8.1921 -8.1644 -8.1644 -8.1590 -8.1590 -8.1546 -8.1546 -8.1449 -8.1449 -2.7699 -2.7699 -2.7650 -2.7650 -0.1796 -0.1796 -0.0884 -0.0884 2.9061 2.9061 3.1201 3.1201 4.8756 4.8756 4.9805 4.9805 8.2685 8.2685 8.3405 8.3405 10.8787 10.8787 10.9777 10.9777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0473 ev ! total energy = -381.87205509 Ry Harris-Foulkes estimate = -381.87205509 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.71764075 Ry hartree contribution = 156.90364399 Ry xc contribution = -111.67370463 Ry ewald contribution = -175.38435024 Ry smearing contrib. (-TS) = -0.00000346 Ry convergence has been achieved in 11 iterations Writing output data file GaSb.save init_run : 5.52s CPU 17.37s WALL ( 1 calls) electrons : 66.66s CPU 68.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 3.09s WALL ( 1 calls) potinit : 0.44s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 54.06s CPU 54.49s WALL ( 12 calls) sum_band : 9.29s CPU 9.55s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.94s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.72s WALL ( 12 calls) newd : 2.64s CPU 2.92s WALL ( 12 calls) mix_rho : 0.49s CPU 1.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.20s WALL ( 750 calls) cegterg : 50.89s CPU 51.17s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.27s WALL ( 360 calls) addusdens : 0.74s CPU 0.75s WALL ( 12 calls) Called by *egterg: h_psi : 31.50s CPU 32.74s WALL ( 1282 calls) s_psi : 3.90s CPU 3.94s WALL ( 1282 calls) g_psi : 0.06s CPU 0.05s WALL ( 892 calls) cdiaghg : 9.28s CPU 9.16s WALL ( 1222 calls) cegterg:over : 3.33s CPU 3.04s WALL ( 892 calls) cegterg:upda : 0.28s CPU 0.60s WALL ( 892 calls) cegterg:last : 0.20s CPU 0.32s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 24.52s CPU 24.92s WALL ( 1282 calls) h_psi:vnl : 6.95s CPU 7.75s WALL ( 1282 calls) add_vuspsi : 2.44s CPU 2.91s WALL ( 1282 calls) General routines calbec : 6.26s CPU 6.42s WALL ( 1642 calls) fft : 0.53s CPU 1.76s WALL ( 366 calls) ffts : 0.04s CPU 0.08s WALL ( 96 calls) fftw : 28.10s CPU 28.49s WALL ( 184200 calls) interpolate : 0.21s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 18.17s CPU 17.83s WALL ( 184662 calls) PWSCF : 1m19.63s CPU 1m53.86s WALL This run was terminated on: 3:34:21 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=