Program PWSCF v.5.1.1 starts on 15Nov2015 at 6:27:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 60 50 14 1244 942 144 Max 61 51 15 1247 952 147 Sum 2905 2407 685 59791 45443 6987 bravais-lattice index = 14 lattice parameter (alat) = 13.2300 a.u. unit-cell volume = 953.5887 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 13.229972 celldm(2)= 1.000000 celldm(3)= 0.475503 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 0.475503 ) 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 2.103034 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 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 Zr 4.00 91.22400 Zr( 1.00) Co 9.00 58.93320 Co( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3004334), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6008668), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9013003), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3004334), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6008668), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9013003), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3004334), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6008668), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9013003), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3004334), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6008668), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9013003), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 59791 G-vectors FFT dimensions: ( 72, 72, 32) Smooth grid: 45443 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 254, 94) NL pseudopotentials 0.49 Mb ( 127, 252) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1246) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 254, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.72 Mb ( 252, 2, 94) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 77.98452, renormalised to 78.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 45.0 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs total energy = -769.36921920 Ry Harris-Foulkes estimate = -771.62025827 Ry estimated scf accuracy < 4.65143493 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 5.6 total cpu time spent up to now is 76.6 secs total energy = -768.22125828 Ry Harris-Foulkes estimate = -774.35512771 Ry estimated scf accuracy < 47.02259605 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 3.1 total cpu time spent up to now is 90.7 secs total energy = -771.18016238 Ry Harris-Foulkes estimate = -771.20774785 Ry estimated scf accuracy < 0.23521994 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.3 total cpu time spent up to now is 102.3 secs total energy = -771.18037017 Ry Harris-Foulkes estimate = -771.20932952 Ry estimated scf accuracy < 0.28073263 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.1 secs total energy = -771.15368828 Ry Harris-Foulkes estimate = -771.19353907 Ry estimated scf accuracy < 0.11483381 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.1 total cpu time spent up to now is 123.4 secs total energy = -771.17144423 Ry Harris-Foulkes estimate = -771.17454025 Ry estimated scf accuracy < 0.01706692 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 2.9 total cpu time spent up to now is 134.7 secs total energy = -771.17225959 Ry Harris-Foulkes estimate = -771.17312402 Ry estimated scf accuracy < 0.00314656 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 6.6 total cpu time spent up to now is 153.0 secs total energy = -771.17285285 Ry Harris-Foulkes estimate = -771.17287327 Ry estimated scf accuracy < 0.00030122 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 4.2 total cpu time spent up to now is 168.1 secs total energy = -771.17288708 Ry Harris-Foulkes estimate = -771.17292468 Ry estimated scf accuracy < 0.00021983 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.2 total cpu time spent up to now is 178.4 secs total energy = -771.17290040 Ry Harris-Foulkes estimate = -771.17293230 Ry estimated scf accuracy < 0.00037156 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 187.2 secs total energy = -771.17291632 Ry Harris-Foulkes estimate = -771.17291801 Ry estimated scf accuracy < 0.00001652 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 3.2 total cpu time spent up to now is 198.9 secs total energy = -771.17291799 Ry Harris-Foulkes estimate = -771.17291816 Ry estimated scf accuracy < 0.00000068 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-10, avg # of iterations = 5.0 total cpu time spent up to now is 221.1 secs total energy = -771.17291821 Ry Harris-Foulkes estimate = -771.17291847 Ry estimated scf accuracy < 0.00000138 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 232.1 secs total energy = -771.17291832 Ry Harris-Foulkes estimate = -771.17291833 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 3.6 total cpu time spent up to now is 246.1 secs total energy = -771.17291830 Ry Harris-Foulkes estimate = -771.17291836 Ry estimated scf accuracy < 0.00000022 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.2 total cpu time spent up to now is 257.5 secs total energy = -771.17291833 Ry Harris-Foulkes estimate = -771.17291833 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.6 total cpu time spent up to now is 268.0 secs total energy = -771.17291833 Ry Harris-Foulkes estimate = -771.17291833 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.1 total cpu time spent up to now is 276.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5673 PWs) bands (ev): -3.2940 -3.2940 -3.2834 -3.2834 -3.2745 -3.2745 -3.2579 -3.2579 -3.2565 -3.2565 -3.2559 -3.2559 -2.8535 -2.8535 -2.8404 -2.8404 -2.8247 -2.8247 -2.8193 -2.8193 -2.8176 -2.8176 -2.7859 -2.7859 -2.7826 -2.7826 -2.7753 -2.7753 -2.7605 -2.7605 1.6403 1.6403 4.6808 4.6808 4.7099 4.7099 6.0570 6.0570 7.3236 7.3236 7.3336 7.3336 8.1290 8.1290 8.2450 8.2450 8.9673 8.9673 9.0248 9.0248 9.3425 9.3425 9.3941 9.3941 9.4077 9.4077 9.7019 9.7019 9.9861 9.9861 10.0470 10.0470 10.0871 10.0871 10.0996 10.0996 10.2551 10.2551 10.3144 10.3144 10.3845 10.3845 10.4828 10.4828 11.4362 11.4362 11.5189 11.5189 12.0547 12.0547 12.4706 12.4706 12.5213 12.5213 12.5912 12.5912 13.2849 13.2849 13.3718 13.3718 13.6080 13.6080 13.6242 13.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3004 ( 5702 PWs) bands (ev): -3.2884 -3.2884 -3.2832 -3.2786 -3.2723 -3.2723 -3.2614 -3.2586 -3.2586 -3.2555 -3.2521 -3.2521 -2.8518 -2.8518 -2.8367 -2.8318 -2.8251 -2.8251 -2.8184 -2.8184 -2.8134 -2.8134 -2.7872 -2.7858 -2.7850 -2.7850 -2.7760 -2.7712 -2.7613 -2.7613 1.9411 1.9411 4.8074 4.8084 4.8330 4.8330 6.3331 6.3331 7.5688 7.5815 7.5853 7.5853 8.1428 8.1428 8.3921 8.3921 9.0403 9.0408 9.0986 9.0986 9.2643 9.2643 9.2953 9.2981 9.3577 9.3577 9.5664 9.5664 9.8632 9.9082 9.9082 9.9458 10.0640 10.0689 10.0689 10.0740 10.2564 10.3136 10.3136 10.3163 10.4566 10.5188 10.5770 10.5770 11.5459 11.5894 11.6007 11.6007 11.8923 11.8923 12.5943 12.5943 12.6340 12.6474 12.6834 12.6834 12.8541 12.8541 13.0097 13.0101 13.0101 13.0338 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6009 ( 5684 PWs) bands (ev): -3.2816 -3.2807 -3.2807 -3.2743 -3.2689 -3.2689 -3.2643 -3.2570 -3.2570 -3.2559 -3.2499 -3.2499 -2.8548 -2.8548 -2.8293 -2.8293 -2.8246 -2.8208 -2.8117 -2.8117 -2.8059 -2.8059 -2.7952 -2.7922 -2.7756 -2.7756 -2.7619 -2.7619 -2.7606 -2.7554 2.8050 2.8050 5.1315 5.1326 5.1445 5.1445 7.0414 7.0414 7.9172 7.9172 8.0086 8.0123 8.0248 8.0248 8.1847 8.1847 9.0843 9.1042 9.1042 9.1261 9.2180 9.2180 9.3359 9.3567 9.3883 9.3883 9.6413 9.6413 9.6651 9.6755 9.8175 9.8175 9.9636 9.9912 10.0363 10.0363 10.3032 10.3266 10.4115 10.4115 10.5613 10.5779 10.5779 10.6185 11.1165 11.1165 11.5308 11.5404 11.5404 11.5655 11.9668 11.9668 12.3694 12.3694 12.6755 12.6897 12.6899 12.6899 13.0201 13.0242 13.0242 13.0410 13.7477 13.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9013 ( 5690 PWs) bands (ev): -3.2796 -3.2769 -3.2769 -3.2764 -3.2706 -3.2706 -3.2640 -3.2604 -3.2547 -3.2547 -3.2496 -3.2496 -2.8610 -2.8610 -2.8372 -2.8372 -2.8210 -2.8207 -2.8118 -2.8118 -2.7953 -2.7931 -2.7928 -2.7928 -2.7613 -2.7613 -2.7567 -2.7567 -2.7416 -2.7395 4.0241 4.0241 5.4420 5.4420 5.4452 5.4468 6.6303 6.6303 7.6203 7.6203 7.8492 7.8492 8.2823 8.2900 8.3145 8.3145 9.0407 9.0734 9.0734 9.0918 9.2508 9.3111 9.3121 9.3121 9.3967 9.4068 9.4068 9.4204 9.5449 9.5449 10.0396 10.0477 10.0803 10.0803 10.1089 10.1170 10.2098 10.2098 10.5139 10.5139 10.8586 10.8586 10.9089 10.9372 10.9559 10.9559 11.0901 11.0901 11.4102 11.4291 11.4291 11.4563 11.8128 11.8128 12.9327 12.9327 12.9469 12.9652 13.1963 13.2106 13.2119 13.2119 13.7122 13.7284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0008 0.0008 0.0001 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 0.2887-0.0000 ( 5682 PWs) bands (ev): -3.2936 -3.2933 -3.2857 -3.2853 -3.2748 -3.2747 -3.2604 -3.2590 -3.2583 -3.2573 -3.2523 -3.2523 -2.8546 -2.8544 -2.8419 -2.8414 -2.8263 -2.8249 -2.8213 -2.8207 -2.8176 -2.8168 -2.7853 -2.7853 -2.7812 -2.7811 -2.7716 -2.7712 -2.7596 -2.7595 1.8672 1.8673 4.0782 4.0881 4.5137 4.5290 6.2312 6.2420 7.0545 7.0566 7.9848 7.9883 8.3102 8.3166 8.4897 8.4947 8.7015 8.7030 8.9295 8.9358 9.4451 9.4506 9.4800 9.4864 9.5150 9.5170 9.8210 9.8324 9.9900 10.0063 10.0221 10.0304 10.0780 10.0797 10.1022 10.1357 10.2046 10.2159 10.2615 10.2689 10.3221 10.3246 10.5740 10.5897 11.2319 11.2477 11.5211 11.5331 12.1502 12.1536 12.3070 12.3325 12.3655 12.3854 12.6823 12.6848 12.9818 12.9843 13.5469 13.5757 13.7006 13.7069 13.7095 13.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3004 ( 5695 PWs) bands (ev): -3.2885 -3.2878 -3.2845 -3.2797 -3.2725 -3.2722 -3.2611 -3.2585 -3.2575 -3.2572 -3.2524 -3.2511 -2.8532 -2.8528 -2.8361 -2.8344 -2.8251 -2.8238 -2.8205 -2.8186 -2.8136 -2.8130 -2.7872 -2.7865 -2.7841 -2.7837 -2.7723 -2.7700 -2.7600 -2.7597 2.1538 2.1540 4.2754 4.2847 4.6632 4.6769 6.5267 6.5397 7.2453 7.2525 8.1235 8.1318 8.4279 8.4314 8.6045 8.6098 8.8517 8.8637 8.9837 8.9941 9.3099 9.3306 9.3626 9.3979 9.5192 9.5397 9.7044 9.7562 9.8187 9.8643 9.9007 9.9145 9.9970 10.0011 10.0408 10.0592 10.1967 10.2294 10.2653 10.2884 10.4903 10.5039 10.6779 10.6957 11.1205 11.1512 11.4363 11.4519 11.8541 11.8755 12.3228 12.3439 12.3744 12.4064 12.7128 12.7506 12.8724 12.8939 13.0718 13.0842 13.2163 13.2420 13.7760 13.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6009 ( 5687 PWs) bands (ev): -3.2815 -3.2805 -3.2796 -3.2743 -3.2705 -3.2703 -3.2626 -3.2583 -3.2570 -3.2563 -3.2508 -3.2489 -2.8541 -2.8541 -2.8320 -2.8304 -2.8233 -2.8231 -2.8118 -2.8118 -2.8047 -2.8046 -2.7948 -2.7931 -2.7769 -2.7768 -2.7600 -2.7596 -2.7591 -2.7564 2.9661 2.9665 4.7917 4.7981 5.0483 5.0568 7.2625 7.2770 7.5972 7.6080 8.1649 8.1724 8.3116 8.3131 8.5266 8.5375 8.9630 8.9706 9.0433 9.0512 9.2549 9.2795 9.3387 9.3493 9.4371 9.4597 9.5936 9.6110 9.6685 9.6720 9.8067 9.8137 9.9709 10.0119 10.0579 10.0963 10.1567 10.1799 10.2578 10.2659 10.5713 10.5851 10.7248 10.7717 10.9635 10.9793 11.0498 11.0738 11.3699 11.3930 12.0987 12.1052 12.1591 12.1729 12.6120 12.6159 12.8047 12.8278 13.2457 13.2767 13.3120 13.3363 13.5739 13.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0608 0.0117 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 0.2887 0.9013 ( 5697 PWs) bands (ev): -3.2796 -3.2773 -3.2764 -3.2762 -3.2731 -3.2720 -3.2609 -3.2584 -3.2570 -3.2568 -3.2492 -3.2485 -2.8580 -2.8579 -2.8400 -2.8391 -2.8236 -2.8224 -2.8122 -2.8118 -2.7966 -2.7951 -2.7919 -2.7915 -2.7592 -2.7584 -2.7575 -2.7568 -2.7415 -2.7404 4.0449 4.0453 5.3750 5.3770 5.4364 5.4389 6.8660 6.8665 7.6153 7.6171 7.9826 7.9878 8.2190 8.2252 8.2571 8.2715 8.9723 8.9826 9.1001 9.1201 9.2133 9.2163 9.3604 9.3849 9.4157 9.4245 9.5108 9.5236 9.6087 9.6283 10.0073 10.0178 10.0489 10.0821 10.1434 10.1823 10.2345 10.2546 10.4423 10.4709 10.5326 10.5731 10.7371 10.7635 10.8916 10.9139 10.9471 10.9866 11.2738 11.2977 11.3407 11.3475 11.6008 11.6060 12.8376 12.8480 13.0062 13.0180 13.3119 13.3199 13.3882 13.4162 13.4944 13.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9287 0.3564 0.2511 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 ( 5672 PWs) bands (ev): -3.2928 -3.2928 -3.2877 -3.2877 -3.2748 -3.2748 -3.2608 -3.2608 -3.2574 -3.2574 -3.2509 -3.2509 -2.8557 -2.8557 -2.8429 -2.8429 -2.8252 -2.8252 -2.8226 -2.8226 -2.8171 -2.8171 -2.7847 -2.7847 -2.7799 -2.7799 -2.7677 -2.7677 -2.7586 -2.7586 2.2279 2.2279 3.4267 3.4267 4.3917 4.3917 6.2416 6.2416 7.3425 7.3425 8.0043 8.0043 8.4323 8.4323 8.4604 8.4604 8.9025 8.9025 8.9690 8.9690 9.5908 9.5908 9.6466 9.6466 9.7738 9.7738 9.7800 9.7800 9.8153 9.8153 9.8417 9.8417 9.9240 9.9240 10.0773 10.0773 10.1313 10.1313 10.2597 10.2597 10.6253 10.6253 10.8919 10.8919 10.9382 10.9382 11.5874 11.5874 12.0650 12.0650 12.1619 12.1619 12.2704 12.2704 12.6562 12.6562 12.8866 12.8866 13.3481 13.3481 14.0099 14.0099 14.1172 14.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3004 ( 5686 PWs) bands (ev): -3.2887 -3.2871 -3.2854 -3.2814 -3.2725 -3.2722 -3.2611 -3.2595 -3.2568 -3.2553 -3.2538 -3.2508 -2.8546 -2.8538 -2.8360 -2.8354 -2.8258 -2.8233 -2.8217 -2.8183 -2.8138 -2.8130 -2.7879 -2.7852 -2.7841 -2.7832 -2.7689 -2.7688 -2.7586 -2.7581 2.4814 2.4819 3.6934 3.6955 4.5502 4.5570 6.5072 6.5216 7.6015 7.6035 8.0748 8.0884 8.5739 8.5747 8.6606 8.6642 8.9070 8.9273 9.1933 9.2086 9.3966 9.4197 9.4392 9.4524 9.6248 9.6259 9.6429 9.6670 9.7156 9.7241 9.8329 9.8344 9.9047 9.9488 10.0848 10.0960 10.1982 10.2340 10.2803 10.2847 10.4658 10.5238 10.7009 10.7064 10.9631 10.9729 11.3465 11.3552 11.6965 11.7260 12.1992 12.2170 12.2635 12.2722 12.6501 12.6757 12.8123 12.8447 13.1531 13.1587 13.6164 13.6650 13.9241 13.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2652 0.1594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6009 ( 5716 PWs) bands (ev): -3.2816 -3.2803 -3.2786 -3.2744 -3.2717 -3.2714 -3.2612 -3.2605 -3.2570 -3.2561 -3.2518 -3.2485 -2.8535 -2.8534 -2.8342 -2.8311 -2.8261 -2.8219 -2.8122 -2.8121 -2.8040 -2.8032 -2.7944 -2.7942 -2.7784 -2.7783 -2.7591 -2.7588 -2.7563 -2.7561 3.1873 3.1882 4.4245 4.4283 4.9729 4.9814 7.1305 7.1462 8.1579 8.1586 8.2815 8.2824 8.4973 8.5034 8.5930 8.6066 8.8181 8.8278 8.8482 8.8552 9.1699 9.1852 9.3440 9.3785 9.6057 9.6177 9.6354 9.6520 9.7302 9.7403 9.8493 9.8835 9.9131 9.9409 10.0210 10.0493 10.0495 10.0774 10.1933 10.2102 10.3573 10.3652 10.6710 10.7057 10.7862 10.7869 10.8765 10.9003 11.4206 11.4424 12.0650 12.0746 12.1762 12.2054 12.5884 12.6075 12.8579 12.8845 13.2251 13.2543 13.5098 13.5269 13.6800 13.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0003 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 0.9013 ( 5714 PWs) bands (ev): -3.2796 -3.2775 -3.2775 -3.2762 -3.2731 -3.2725 -3.2603 -3.2595 -3.2577 -3.2558 -3.2496 -3.2480 -2.8544 -2.8543 -2.8431 -2.8418 -2.8263 -2.8232 -2.8123 -2.8119 -2.7981 -2.7973 -2.7908 -2.7906 -2.7605 -2.7599 -2.7543 -2.7539 -2.7414 -2.7413 4.0617 4.0625 5.3302 5.3336 5.4282 5.4321 7.1762 7.1779 7.6538 7.6601 7.9288 7.9307 8.1923 8.1979 8.2043 8.2121 8.7551 8.7679 9.0990 9.1178 9.3316 9.3425 9.4150 9.4302 9.5982 9.6059 9.6502 9.6708 9.7589 9.7778 9.8599 9.8655 9.8996 9.9043 10.1688 10.1761 10.2874 10.3165 10.3429 10.3924 10.4111 10.4356 10.5707 10.5719 10.7190 10.7480 10.9770 10.9895 11.0142 11.0213 11.4111 11.4392 11.4639 11.4647 12.5434 12.5567 12.8906 12.9095 13.1314 13.1363 13.3536 13.3811 13.9496 13.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5663 PWs) bands (ev): -3.2928 -3.2928 -3.2877 -3.2877 -3.2746 -3.2746 -3.2603 -3.2603 -3.2579 -3.2579 -3.2508 -3.2508 -2.8558 -2.8558 -2.8429 -2.8429 -2.8255 -2.8255 -2.8215 -2.8215 -2.8176 -2.8176 -2.7846 -2.7846 -2.7796 -2.7796 -2.7680 -2.7680 -2.7586 -2.7586 2.2056 2.2056 3.6747 3.6747 4.0300 4.0300 6.7995 6.7995 6.9730 6.9730 7.9171 7.9171 8.3760 8.3760 8.5088 8.5088 8.8400 8.8400 9.0460 9.0460 9.5698 9.5698 9.5928 9.5928 9.6952 9.6952 9.7686 9.7686 9.8667 9.8667 9.8818 9.8818 10.0040 10.0040 10.1002 10.1002 10.1567 10.1567 10.2961 10.2961 10.3705 10.3705 10.8970 10.8970 11.1696 11.1696 11.4882 11.4882 12.1117 12.1117 12.1427 12.1427 12.3274 12.3274 12.6911 12.6911 12.8745 12.8745 13.3252 13.3252 13.9657 13.9657 14.1175 14.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3004 ( 5684 PWs) bands (ev): -3.2882 -3.2875 -3.2856 -3.2815 -3.2724 -3.2722 -3.2606 -3.2596 -3.2565 -3.2562 -3.2529 -3.2514 -2.8544 -2.8540 -2.8361 -2.8353 -2.8258 -2.8244 -2.8200 -2.8187 -2.8135 -2.8134 -2.7879 -2.7856 -2.7836 -2.7832 -2.7689 -2.7686 -2.7587 -2.7582 2.4630 2.4634 3.9152 3.9154 4.2435 4.2442 7.0565 7.0617 7.1511 7.1529 8.0752 8.0806 8.4940 8.5007 8.6753 8.6782 9.0174 9.0321 9.0926 9.1002 9.3754 9.3951 9.4543 9.4580 9.6088 9.6147 9.7231 9.7332 9.7723 9.7827 9.8763 9.8931 9.9427 9.9534 10.0345 10.0445 10.0931 10.1269 10.2683 10.2699 10.4081 10.4220 10.8129 10.8265 10.9819 10.9942 11.3097 11.3278 11.7559 11.7685 12.1745 12.1830 12.3096 12.3181 12.7694 12.7716 12.7924 12.7976 13.0522 13.0581 13.5543 13.5691 13.8957 13.9001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8431 0.5869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6009 ( 5709 PWs) bands (ev): -3.2816 -3.2799 -3.2790 -3.2743 -3.2717 -3.2716 -3.2610 -3.2586 -3.2585 -3.2567 -3.2508 -3.2492 -2.8534 -2.8534 -2.8332 -2.8315 -2.8263 -2.8224 -2.8123 -2.8121 -2.8035 -2.8032 -2.7945 -2.7944 -2.7783 -2.7781 -2.7586 -2.7584 -2.7569 -2.7564 3.1786 3.1792 4.5653 4.5655 4.8027 4.8040 7.4884 7.4908 7.6982 7.7035 8.2087 8.2117 8.4902 8.4937 8.6892 8.6927 8.8126 8.8233 9.0506 9.0740 9.1651 9.1741 9.3816 9.3914 9.5405 9.5538 9.6388 9.6427 9.7297 9.7315 9.8978 9.9096 9.9639 9.9731 10.0018 10.0396 10.0944 10.0952 10.1543 10.1828 10.3393 10.3403 10.6367 10.6475 10.7634 10.7734 10.9213 10.9538 11.3358 11.3416 12.0479 12.0625 12.0771 12.0953 12.7803 12.7811 12.8425 12.8538 13.2539 13.2639 13.5478 13.5557 13.6532 13.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4418 0.3407 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 = 0.2500 0.4330 0.9013 ( 5720 PWs) bands (ev): -3.2792 -3.2781 -3.2775 -3.2755 -3.2735 -3.2726 -3.2602 -3.2598 -3.2577 -3.2559 -3.2490 -3.2484 -2.8545 -2.8545 -2.8426 -2.8416 -2.8264 -2.8236 -2.8122 -2.8118 -2.7978 -2.7970 -2.7912 -2.7912 -2.7602 -2.7599 -2.7544 -2.7542 -2.7414 -2.7413 4.0608 4.0612 5.3526 5.3532 5.4086 5.4096 7.1878 7.1905 7.6752 7.6793 7.9991 7.9998 8.0617 8.0636 8.1421 8.1467 8.8344 8.8405 9.2077 9.2253 9.3862 9.3956 9.4261 9.4290 9.4514 9.4626 9.5995 9.6292 9.8323 9.8360 9.8815 9.8860 9.9380 9.9402 10.1573 10.1746 10.2162 10.2260 10.3050 10.3190 10.4535 10.4815 10.6018 10.6032 10.7012 10.7204 11.0315 11.0487 11.0710 11.0984 11.3338 11.3428 11.3981 11.4128 12.6478 12.6540 12.8193 12.8230 13.1106 13.1264 13.1520 13.1524 13.9644 13.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4775 0.3217 0.0080 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3326 ev ! total energy = -771.17291833 Ry Harris-Foulkes estimate = -771.17291833 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.61588420 Ry hartree contribution = 275.09649767 Ry xc contribution = -248.31766893 Ry ewald contribution = -432.33519730 Ry smearing contrib. (-TS) = -0.00066556 Ry convergence has been achieved in 18 iterations Writing output data file ZrGaCo.save init_run : 9.14s CPU 19.76s WALL ( 1 calls) electrons : 226.64s CPU 231.97s WALL ( 1 calls) Called by init_run: wfcinit : 5.43s CPU 6.64s WALL ( 1 calls) potinit : 0.26s CPU 1.42s WALL ( 1 calls) Called by electrons: c_bands : 194.13s CPU 197.48s WALL ( 18 calls) sum_band : 25.09s CPU 25.68s WALL ( 18 calls) v_of_rho : 0.21s CPU 0.81s WALL ( 19 calls) v_h : 0.01s CPU 0.02s WALL ( 19 calls) v_xc : 0.20s CPU 0.60s WALL ( 19 calls) newd : 6.82s CPU 7.15s WALL ( 19 calls) mix_rho : 0.47s CPU 1.34s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.37s WALL ( 592 calls) cegterg : 187.88s CPU 191.02s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.16s WALL ( 288 calls) addusdens : 1.87s CPU 1.89s WALL ( 18 calls) Called by *egterg: h_psi : 90.09s CPU 91.89s WALL ( 1166 calls) s_psi : 12.64s CPU 12.69s WALL ( 1166 calls) g_psi : 0.14s CPU 0.14s WALL ( 862 calls) cdiaghg : 57.50s CPU 57.50s WALL ( 1150 calls) cegterg:over : 13.71s CPU 13.73s WALL ( 862 calls) cegterg:upda : 3.46s CPU 3.60s WALL ( 862 calls) cegterg:last : 1.88s CPU 2.12s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 64.72s CPU 65.39s WALL ( 1166 calls) h_psi:vnl : 25.26s CPU 26.32s WALL ( 1166 calls) add_vuspsi : 10.33s CPU 10.80s WALL ( 1166 calls) General routines calbec : 20.74s CPU 21.36s WALL ( 1454 calls) fft : 0.68s CPU 1.50s WALL ( 573 calls) ffts : 0.08s CPU 0.19s WALL ( 148 calls) fftw : 74.10s CPU 74.59s WALL ( 322176 calls) interpolate : 0.17s CPU 0.28s WALL ( 148 calls) Parallel routines fft_scatter : 46.29s CPU 46.92s WALL ( 322897 calls) PWSCF : 4m 4.53s CPU 4m46.10s WALL This run was terminated on: 6:32: 6 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=