Program PWSCF v.5.1.1 starts on 15Nov2015 at 6: 1:49 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 67 48 14 1425 874 136 Max 68 49 15 1428 887 138 Sum 3217 2335 673 68491 42201 6567 bravais-lattice index = 14 lattice parameter (alat) = 13.2621 a.u. unit-cell volume = 937.2129 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 13.262097 celldm(2)= 1.000000 celldm(3)= 0.463950 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 0.463950 ) 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 2.155405 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 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 Hf 12.00 178.49000 Hf( 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 0.3079151), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6158301), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9237452), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3079151), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6158301), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9237452), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3079151), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6158301), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9237452), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3079151), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6158301), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9237452), 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: 68491 G-vectors FFT dimensions: ( 72, 72, 32) Smooth grid: 42201 G-vectors FFT dimensions: ( 60, 60, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 232, 122) NL pseudopotentials 0.54 Mb ( 116, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1427) G-vector shells 0.00 Mb ( 642) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 232, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 101.98558, renormalised to 102.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 66.9 secs per-process dynamical memory: 62.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 84.6 secs total energy = -1115.43939845 Ry Harris-Foulkes estimate = -1117.82129544 Ry estimated scf accuracy < 4.92376423 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 4.4 total cpu time spent up to now is 110.4 secs total energy = -1114.28613760 Ry Harris-Foulkes estimate = -1120.32082193 Ry estimated scf accuracy < 44.41178172 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 3.1 total cpu time spent up to now is 133.6 secs total energy = -1117.32117357 Ry Harris-Foulkes estimate = -1117.37856149 Ry estimated scf accuracy < 0.77799294 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 1.3 total cpu time spent up to now is 149.7 secs total energy = -1117.29394018 Ry Harris-Foulkes estimate = -1117.34663441 Ry estimated scf accuracy < 0.26584883 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 165.7 secs total energy = -1117.27794984 Ry Harris-Foulkes estimate = -1117.30519022 Ry estimated scf accuracy < 0.06069800 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 4.3 total cpu time spent up to now is 195.8 secs total energy = -1117.28943418 Ry Harris-Foulkes estimate = -1117.29855031 Ry estimated scf accuracy < 0.05097376 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 1.5 total cpu time spent up to now is 210.0 secs total energy = -1117.29287614 Ry Harris-Foulkes estimate = -1117.29365589 Ry estimated scf accuracy < 0.00460295 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 4.4 total cpu time spent up to now is 234.7 secs total energy = -1117.29318364 Ry Harris-Foulkes estimate = -1117.29397852 Ry estimated scf accuracy < 0.00750385 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 249.7 secs total energy = -1117.29346264 Ry Harris-Foulkes estimate = -1117.29387985 Ry estimated scf accuracy < 0.00384562 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 263.0 secs total energy = -1117.29370877 Ry Harris-Foulkes estimate = -1117.29375902 Ry estimated scf accuracy < 0.00041415 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 280.5 secs total energy = -1117.29372614 Ry Harris-Foulkes estimate = -1117.29373227 Ry estimated scf accuracy < 0.00013831 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 293.9 secs total energy = -1117.29372670 Ry Harris-Foulkes estimate = -1117.29372897 Ry estimated scf accuracy < 0.00002646 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 2.7 total cpu time spent up to now is 310.1 secs total energy = -1117.29372857 Ry Harris-Foulkes estimate = -1117.29372867 Ry estimated scf accuracy < 0.00000076 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-10, avg # of iterations = 4.1 total cpu time spent up to now is 336.7 secs total energy = -1117.29372899 Ry Harris-Foulkes estimate = -1117.29372905 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.5 total cpu time spent up to now is 354.8 secs total energy = -1117.29372901 Ry Harris-Foulkes estimate = -1117.29372902 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 370.8 secs total energy = -1117.29372901 Ry Harris-Foulkes estimate = -1117.29372902 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 1.1 total cpu time spent up to now is 384.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5239 PWs) bands (ev): -47.3652 -47.3652 -47.3611 -47.3611 -47.3611 -47.3611 -21.6683 -21.6683 -21.6679 -21.6679 -21.6444 -21.6444 -14.0454 -14.0454 -14.0414 -14.0414 -13.9575 -13.9575 -13.8568 -13.8568 -13.8429 -13.8429 -13.8265 -13.8265 -0.2384 -0.2384 -0.2258 -0.2258 -0.2157 -0.2157 -0.1955 -0.1955 -0.1939 -0.1939 -0.1923 -0.1923 0.2024 0.2024 0.2159 0.2159 0.2308 0.2308 0.2433 0.2433 0.2465 0.2465 0.2734 0.2734 0.2808 0.2808 0.2858 0.2858 0.3023 0.3023 4.3007 4.3007 7.5103 7.5103 7.6526 7.6526 8.7082 8.7082 9.6262 9.6262 9.6299 9.6299 10.9363 10.9363 11.2164 11.2164 11.9028 11.9028 11.9321 11.9321 12.3854 12.3854 12.4587 12.4587 12.4884 12.4884 12.5946 12.5946 12.9385 12.9385 13.0450 13.0450 13.0622 13.0622 13.1203 13.1203 13.2337 13.2337 13.2915 13.2915 13.3558 13.3558 13.4742 13.4742 14.4369 14.4369 14.6440 14.6440 15.0705 15.0705 15.6421 15.6421 15.6710 15.6710 16.2577 16.2577 16.3834 16.3834 16.6099 16.6099 17.2188 17.2188 17.2298 17.2298 17.3833 17.3833 18.2934 18.2934 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 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 0.0000 0.0000 k = 0.0000 0.0000 0.3079 ( 5263 PWs) bands (ev): -47.3625 -47.3625 -47.3585 -47.3585 -47.3585 -47.3585 -21.6775 -21.6775 -21.6775 -21.6774 -21.6546 -21.6546 -14.0388 -14.0388 -14.0312 -14.0312 -13.9618 -13.9617 -13.9070 -13.9070 -13.8817 -13.8815 -13.8783 -13.8783 -0.2312 -0.2312 -0.2261 -0.2194 -0.2127 -0.2127 -0.1989 -0.1962 -0.1962 -0.1902 -0.1886 -0.1886 0.2046 0.2046 0.2204 0.2262 0.2346 0.2346 0.2412 0.2412 0.2492 0.2492 0.2757 0.2769 0.2772 0.2772 0.2821 0.2857 0.3012 0.3012 4.6362 4.6362 7.6485 7.6611 7.7848 7.7848 9.0077 9.0077 9.9571 9.9632 9.9632 9.9884 10.9954 10.9954 11.3811 11.3811 11.9576 11.9805 12.0063 12.0063 12.3283 12.3283 12.3299 12.3438 12.3661 12.3661 12.4896 12.4896 12.8297 12.8918 12.8918 12.9285 13.0134 13.0260 13.0260 13.0472 13.2402 13.2820 13.2820 13.2844 13.4041 13.4997 13.5626 13.5626 14.5489 14.6407 14.7454 14.7454 14.9951 14.9951 15.8395 15.8536 15.8536 15.8822 16.0479 16.0479 16.1514 16.1514 16.3323 16.3323 16.3696 16.3803 16.8374 16.8374 16.9564 16.9564 17.4258 17.4258 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6158 ( 5288 PWs) bands (ev): -47.3563 -47.3563 -47.3525 -47.3525 -47.3525 -47.3525 -21.6993 -21.6991 -21.6983 -21.6983 -21.6778 -21.6778 -14.0444 -14.0444 -14.0324 -14.0321 -14.0281 -14.0281 -13.9966 -13.9966 -13.9705 -13.9705 -13.9039 -13.9039 -0.2243 -0.2224 -0.2224 -0.2144 -0.2085 -0.2085 -0.2034 -0.1932 -0.1932 -0.1915 -0.1853 -0.1853 0.2008 0.2008 0.2317 0.2317 0.2355 0.2395 0.2470 0.2470 0.2555 0.2555 0.2647 0.2707 0.2878 0.2878 0.2987 0.3006 0.3006 0.3050 5.5960 5.5960 8.0360 8.0389 8.1228 8.1228 9.7718 9.7718 10.6569 10.6618 10.6618 10.6901 10.8848 10.8848 11.1856 11.1856 12.0510 12.0695 12.1120 12.1120 12.1710 12.1980 12.1980 12.2592 12.2835 12.2835 12.5989 12.6091 12.6091 12.6518 12.7367 12.7367 12.9068 12.9158 12.9600 12.9600 13.2582 13.2631 13.4057 13.4057 13.4639 13.4756 13.4756 13.5099 14.1930 14.1930 14.5329 14.6031 14.6031 14.6221 15.1069 15.1069 15.5971 15.5971 15.8323 15.9512 15.9512 16.0014 16.2887 16.2887 16.3354 16.3813 16.9574 16.9574 17.0832 17.1329 17.1329 17.2467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.9237 ( 5306 PWs) bands (ev): -47.3513 -47.3513 -47.3476 -47.3476 -47.3476 -47.3476 -21.7170 -21.7169 -21.7153 -21.7153 -21.6968 -21.6968 -14.1132 -14.1131 -14.1089 -14.1089 -14.1065 -14.1065 -13.9842 -13.9842 -13.9810 -13.9810 -13.8942 -13.8942 -0.2218 -0.2185 -0.2185 -0.2173 -0.2103 -0.2103 -0.2040 -0.1986 -0.1898 -0.1898 -0.1850 -0.1850 0.1922 0.1922 0.2214 0.2214 0.2382 0.2383 0.2469 0.2469 0.2667 0.2704 0.2708 0.2708 0.3021 0.3021 0.3107 0.3107 0.3218 0.3242 7.0022 7.0022 8.4357 8.4412 8.4561 8.4561 9.3322 9.3322 10.6229 10.6229 10.8215 10.8215 11.0568 11.1442 11.1756 11.1756 11.9047 11.9440 12.0151 12.0151 12.2088 12.2113 12.2411 12.2411 12.3061 12.3409 12.3409 12.3983 12.4743 12.4743 12.9860 13.0170 13.0202 13.0260 13.0260 13.0274 13.1468 13.1468 13.5445 13.5445 13.6873 13.7680 13.7680 13.7878 13.9446 13.9446 14.1882 14.1882 14.3514 14.3681 14.3681 14.4662 14.8562 14.8562 15.9999 15.9999 16.0952 16.1334 16.3959 16.4568 16.4568 16.5822 16.9356 16.9919 16.9919 17.1456 17.2040 17.2040 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7151 0.4236 0.4236 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 k = 0.0000 0.2887-0.0000 ( 5261 PWs) bands (ev): -47.3647 -47.3647 -47.3617 -47.3617 -47.3612 -47.3612 -21.6682 -21.6682 -21.6652 -21.6651 -21.6476 -21.6476 -14.0444 -14.0410 -14.0334 -14.0293 -13.9680 -13.9671 -13.8567 -13.8557 -13.8447 -13.8430 -13.8302 -13.8296 -0.2380 -0.2379 -0.2284 -0.2280 -0.2160 -0.2158 -0.1986 -0.1973 -0.1949 -0.1942 -0.1889 -0.1887 0.2012 0.2015 0.2144 0.2149 0.2297 0.2307 0.2408 0.2415 0.2449 0.2453 0.2751 0.2752 0.2825 0.2826 0.2900 0.2904 0.3032 0.3033 4.5652 4.5659 6.7932 6.8344 7.3109 7.3814 8.7498 8.7882 9.5810 9.6114 10.5094 10.5434 11.2236 11.2494 11.3224 11.3261 11.5844 11.6036 11.8659 11.8832 12.4500 12.4570 12.5400 12.5439 12.5870 12.5903 12.7473 12.7603 12.9594 12.9612 13.0131 13.0296 13.0416 13.0476 13.0680 13.0900 13.1972 13.1975 13.2429 13.2547 13.2842 13.3038 13.5125 13.5426 14.1651 14.2158 14.5051 14.5539 15.2187 15.2202 15.4610 15.4888 15.5187 15.5384 16.2997 16.3001 16.5084 16.5208 16.7147 16.8016 16.8805 16.9899 17.3428 17.3706 17.4988 17.5357 18.0638 18.1044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.3079 ( 5260 PWs) bands (ev): -47.3620 -47.3620 -47.3590 -47.3590 -47.3585 -47.3585 -21.6774 -21.6773 -21.6746 -21.6745 -21.6577 -21.6576 -14.0372 -14.0329 -14.0254 -14.0198 -13.9685 -13.9670 -13.9074 -13.9066 -13.8877 -13.8863 -13.8801 -13.8795 -0.2318 -0.2307 -0.2271 -0.2206 -0.2127 -0.2126 -0.1986 -0.1956 -0.1950 -0.1931 -0.1892 -0.1868 0.2029 0.2037 0.2216 0.2236 0.2341 0.2360 0.2400 0.2405 0.2472 0.2484 0.2750 0.2761 0.2786 0.2791 0.2863 0.2882 0.3027 0.3031 4.8858 4.8870 7.0239 7.0644 7.4858 7.5519 9.0743 9.1333 9.8211 9.8648 10.7270 10.7698 11.3672 11.3878 11.4777 11.4881 11.7429 11.7660 11.9368 11.9470 12.3239 12.3344 12.4046 12.4220 12.5295 12.5394 12.6449 12.6762 12.7846 12.7979 12.8464 12.8676 12.9546 12.9691 13.0042 13.0236 13.1618 13.2012 13.2271 13.2647 13.4635 13.5092 13.6315 13.6856 14.0768 14.1537 14.4659 14.5178 15.0088 15.0245 15.5292 15.5374 15.5701 15.6042 16.0309 16.1658 16.1891 16.2164 16.3586 16.3938 16.4980 16.5820 16.9961 17.1088 17.3468 17.4163 17.8310 17.8564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 0.0000 k = 0.0000 0.2887 0.6158 ( 5270 PWs) bands (ev): -47.3558 -47.3558 -47.3529 -47.3529 -47.3524 -47.3524 -21.6987 -21.6986 -21.6960 -21.6958 -21.6805 -21.6804 -14.0443 -14.0406 -14.0363 -14.0322 -14.0186 -14.0179 -13.9986 -13.9952 -13.9702 -13.9666 -13.9161 -13.9151 -0.2238 -0.2219 -0.2207 -0.2143 -0.2111 -0.2105 -0.2009 -0.1950 -0.1930 -0.1916 -0.1868 -0.1837 0.2016 0.2019 0.2286 0.2303 0.2366 0.2372 0.2467 0.2468 0.2563 0.2566 0.2652 0.2695 0.2862 0.2863 0.3000 0.3028 0.3038 0.3051 5.7932 5.7951 7.6298 7.6606 7.9447 7.9871 9.9079 9.9757 10.3441 10.4052 10.9669 10.9770 11.2804 11.2902 11.4768 11.5018 11.8749 11.9266 12.0153 12.0331 12.1719 12.2105 12.3131 12.3379 12.3847 12.4092 12.5148 12.5255 12.5564 12.5720 12.7335 12.7566 12.9142 12.9622 12.9850 13.0255 13.0888 13.1223 13.2005 13.2180 13.5346 13.5425 13.6637 13.7096 13.9794 14.0068 14.1480 14.1565 14.4184 14.4527 15.1904 15.2027 15.3607 15.3884 15.7207 15.7864 15.9984 16.1117 16.4311 16.5542 16.5958 16.6978 16.7594 16.8787 17.1024 17.1473 17.3168 17.3640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0179 0.0015 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 0.9237 ( 5266 PWs) bands (ev): -47.3508 -47.3508 -47.3481 -47.3481 -47.3476 -47.3476 -21.7160 -21.7159 -21.7133 -21.7132 -21.6991 -21.6991 -14.1131 -14.1121 -14.1103 -14.1087 -14.1045 -14.1038 -13.9855 -13.9810 -13.9744 -13.9694 -13.9062 -13.9057 -0.2216 -0.2197 -0.2176 -0.2172 -0.2139 -0.2118 -0.1990 -0.1949 -0.1927 -0.1924 -0.1845 -0.1836 0.1960 0.1961 0.2185 0.2194 0.2343 0.2358 0.2467 0.2471 0.2652 0.2681 0.2714 0.2724 0.3059 0.3065 0.3089 0.3093 0.3225 0.3241 7.0495 7.0512 8.3371 8.3458 8.4322 8.4403 9.5959 9.5998 10.5512 10.5547 10.9198 10.9318 11.0214 11.0520 11.0864 11.1288 11.8646 11.9081 12.0064 12.0224 12.0996 12.1508 12.3019 12.3366 12.3520 12.3737 12.4395 12.4505 12.5675 12.5872 12.9560 12.9719 12.9765 13.0161 13.0947 13.1143 13.1848 13.1926 13.4050 13.4535 13.4824 13.5691 13.6543 13.6956 13.9180 13.9416 13.9891 14.0247 14.2481 14.2884 14.3944 14.4027 14.6186 14.6276 15.9802 16.0385 16.1922 16.2333 16.4276 16.4984 16.5870 16.6468 16.8152 16.8544 17.0226 17.2220 17.4434 17.4769 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9961 0.0960 0.0546 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 0.0000 ( 5272 PWs) bands (ev): -47.3639 -47.3639 -47.3625 -47.3625 -47.3612 -47.3612 -21.6680 -21.6680 -21.6603 -21.6603 -21.6528 -21.6528 -14.0414 -14.0414 -14.0117 -14.0117 -13.9860 -13.9860 -13.8541 -13.8541 -13.8456 -13.8456 -13.8336 -13.8336 -0.2376 -0.2376 -0.2306 -0.2306 -0.2162 -0.2162 -0.1984 -0.1984 -0.1952 -0.1952 -0.1870 -0.1870 0.2000 0.2000 0.2132 0.2132 0.2303 0.2303 0.2394 0.2394 0.2445 0.2445 0.2762 0.2762 0.2839 0.2839 0.2946 0.2946 0.3042 0.3042 5.0376 5.0376 5.9909 5.9909 7.1835 7.1835 8.6857 8.6857 10.0677 10.0677 10.8269 10.8269 11.3270 11.3270 11.3574 11.3574 11.6170 11.6170 11.8790 11.8790 12.5964 12.5964 12.6517 12.6517 12.7225 12.7225 12.8058 12.8058 12.8279 12.8279 12.8537 12.8537 12.9554 12.9554 13.0491 13.0491 13.1329 13.1329 13.2470 13.2470 13.5265 13.5265 13.7845 13.7845 13.8329 13.8329 14.4667 14.4667 15.1739 15.1739 15.2693 15.2693 15.4193 15.4193 16.1991 16.1991 16.4496 16.4496 16.9495 16.9495 17.1603 17.1603 17.4751 17.4751 17.6810 17.6810 17.8451 17.8451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.3079 ( 5250 PWs) bands (ev): -47.3611 -47.3611 -47.3598 -47.3598 -47.3585 -47.3585 -21.6772 -21.6771 -21.6700 -21.6696 -21.6626 -21.6623 -14.0338 -14.0327 -14.0053 -14.0041 -13.9820 -13.9818 -13.9044 -13.9036 -13.8951 -13.8945 -13.8814 -13.8805 -0.2326 -0.2300 -0.2276 -0.2223 -0.2127 -0.2127 -0.1981 -0.1962 -0.1937 -0.1919 -0.1916 -0.1866 0.2012 0.2025 0.2217 0.2227 0.2342 0.2371 0.2377 0.2400 0.2466 0.2478 0.2744 0.2774 0.2787 0.2792 0.2903 0.2907 0.3042 0.3050 5.3146 5.3173 6.3016 6.3087 7.3565 7.3898 8.9765 9.0383 10.3306 10.3465 10.9126 10.9757 11.4963 11.5173 11.5624 11.5925 11.8385 11.8660 11.8972 11.9438 12.4144 12.4308 12.4515 12.4533 12.6150 12.6161 12.6351 12.6461 12.6912 12.7070 12.8413 12.8508 12.8750 12.9190 13.0601 13.0727 13.1749 13.2067 13.2550 13.2677 13.3765 13.4708 13.6408 13.6458 13.9524 13.9855 14.2677 14.2767 14.8603 14.8942 15.2967 15.3395 15.4304 15.4570 15.9386 16.0171 16.0480 16.2059 16.5119 16.5325 16.9105 17.0840 17.2703 17.2804 17.6326 17.6896 17.7071 17.7437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9984 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 = 0.0000-0.5774 0.6158 ( 5250 PWs) bands (ev): -47.3550 -47.3550 -47.3537 -47.3537 -47.3524 -47.3524 -21.6985 -21.6984 -21.6918 -21.6913 -21.6849 -21.6845 -14.0416 -14.0398 -14.0310 -14.0261 -14.0229 -14.0205 -13.9918 -13.9863 -13.9636 -13.9628 -13.9330 -13.9321 -0.2226 -0.2221 -0.2194 -0.2140 -0.2124 -0.2123 -0.1982 -0.1974 -0.1926 -0.1911 -0.1888 -0.1832 0.2024 0.2029 0.2263 0.2299 0.2331 0.2385 0.2462 0.2469 0.2566 0.2580 0.2661 0.2682 0.2844 0.2847 0.3013 0.3023 0.3071 0.3074 6.0909 6.0955 7.1567 7.1695 7.8512 7.8861 9.7547 9.8121 11.0480 11.0491 11.0810 11.0886 11.3870 11.4109 11.5183 11.5576 11.7716 11.8325 11.8333 11.8743 12.1725 12.1778 12.2389 12.3273 12.5114 12.5922 12.6032 12.6100 12.6899 12.6941 12.7646 12.7708 12.8348 12.8407 12.9668 12.9995 13.0113 13.0277 13.1410 13.1536 13.3041 13.3309 13.6707 13.7008 13.8447 13.8816 13.9047 13.9171 14.4646 14.4947 15.1717 15.1786 15.3517 15.3552 15.5594 15.6582 16.1060 16.2356 16.4105 16.5630 16.7501 16.8288 16.8492 17.0714 17.1747 17.2032 17.2885 17.3726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.9237 ( 5284 PWs) bands (ev): -47.3501 -47.3500 -47.3488 -47.3488 -47.3476 -47.3476 -21.7159 -21.7158 -21.7096 -21.7094 -21.7033 -21.7031 -14.1125 -14.1125 -14.1084 -14.1074 -14.1051 -14.1040 -13.9841 -13.9832 -13.9552 -13.9549 -13.9247 -13.9245 -0.2219 -0.2204 -0.2188 -0.2166 -0.2137 -0.2131 -0.1968 -0.1956 -0.1940 -0.1911 -0.1857 -0.1830 0.2005 0.2007 0.2150 0.2167 0.2302 0.2336 0.2468 0.2469 0.2637 0.2650 0.2724 0.2728 0.3060 0.3068 0.3106 0.3110 0.3230 0.3236 7.0918 7.0950 8.2756 8.2881 8.4173 8.4263 9.9349 9.9444 10.5486 10.5859 10.5952 10.6120 11.0181 11.0583 11.1586 11.1589 11.7180 11.7490 12.0008 12.0342 12.2947 12.3095 12.3203 12.3641 12.5071 12.5694 12.5909 12.6114 12.6174 12.6409 12.8203 12.8251 12.8579 12.8674 13.1267 13.1281 13.2451 13.3038 13.3078 13.3303 13.3922 13.4593 13.5459 13.5726 13.6860 13.7729 14.0337 14.0391 14.0795 14.1096 14.4543 14.4727 14.4742 14.5040 15.7158 15.7715 15.9699 16.0443 16.3835 16.5157 16.5698 16.6443 17.0661 17.1040 17.3636 17.4226 17.6418 17.6440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0003 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 0.0000 k = 0.2500 0.4330-0.0000 ( 5267 PWs) bands (ev): -47.3639 -47.3639 -47.3625 -47.3625 -47.3612 -47.3612 -21.6678 -21.6678 -21.6604 -21.6604 -21.6527 -21.6527 -14.0401 -14.0401 -14.0139 -14.0139 -13.9851 -13.9851 -13.8544 -13.8544 -13.8445 -13.8445 -13.8343 -13.8343 -0.2376 -0.2376 -0.2307 -0.2307 -0.2161 -0.2161 -0.1979 -0.1979 -0.1957 -0.1957 -0.1870 -0.1870 0.1999 0.1999 0.2132 0.2132 0.2304 0.2304 0.2400 0.2400 0.2439 0.2439 0.2764 0.2764 0.2845 0.2845 0.2941 0.2941 0.3042 0.3042 4.9943 4.9943 6.3123 6.3123 6.6944 6.6944 9.4197 9.4197 9.5865 9.5865 10.6722 10.6722 11.2682 11.2682 11.4163 11.4163 11.5962 11.5962 11.9823 11.9823 12.5120 12.5120 12.6534 12.6534 12.7176 12.7176 12.7524 12.7524 12.8334 12.8334 12.9043 12.9043 13.0167 13.0167 13.1255 13.1255 13.1584 13.1584 13.2459 13.2459 13.3022 13.3022 13.7949 13.7949 14.0617 14.0617 14.4290 14.4290 15.2070 15.2070 15.2574 15.2574 15.4388 15.4388 16.2129 16.2129 16.4589 16.4589 16.9190 16.9190 17.1868 17.1868 17.4225 17.4225 17.8342 17.8342 17.9038 17.9038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 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 = 0.2500 0.4330 0.3079 ( 5259 PWs) bands (ev): -47.3611 -47.3611 -47.3598 -47.3598 -47.3585 -47.3585 -21.6772 -21.6772 -21.6700 -21.6698 -21.6625 -21.6623 -14.0326 -14.0312 -14.0074 -14.0072 -13.9811 -13.9808 -13.9046 -13.9043 -13.8932 -13.8931 -13.8821 -13.8819 -0.2319 -0.2307 -0.2278 -0.2224 -0.2127 -0.2127 -0.1977 -0.1963 -0.1935 -0.1930 -0.1901 -0.1875 0.2015 0.2022 0.2216 0.2227 0.2343 0.2358 0.2390 0.2399 0.2466 0.2475 0.2741 0.2767 0.2793 0.2795 0.2906 0.2906 0.3042 0.3047 5.2796 5.2816 6.5903 6.5922 6.9528 6.9535 9.6839 9.7133 9.7905 9.8144 10.8766 10.8993 11.3969 11.4021 11.6130 11.6234 11.8482 11.8796 11.9911 11.9994 12.3234 12.3542 12.4821 12.4857 12.6405 12.6541 12.7089 12.7144 12.7201 12.7444 12.8538 12.8672 12.9178 12.9196 13.0368 13.0436 13.0710 13.1112 13.1974 13.2046 13.3908 13.3985 13.7819 13.8115 13.9256 13.9311 14.2874 14.3233 14.9285 14.9521 15.3121 15.3249 15.4589 15.4869 15.9839 16.0046 16.0853 16.1461 16.3694 16.3702 16.8973 16.9161 17.2280 17.2679 17.7281 17.7307 18.0314 18.0424 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9518 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 = 0.2500 0.4330 0.6158 ( 5259 PWs) bands (ev): -47.3550 -47.3550 -47.3537 -47.3537 -47.3525 -47.3525 -21.6985 -21.6984 -21.6917 -21.6915 -21.6848 -21.6846 -14.0381 -14.0371 -14.0345 -14.0312 -14.0217 -14.0204 -13.9927 -13.9873 -13.9618 -13.9611 -13.9333 -13.9331 -0.2230 -0.2216 -0.2200 -0.2136 -0.2127 -0.2123 -0.1981 -0.1949 -0.1946 -0.1922 -0.1871 -0.1843 0.2026 0.2028 0.2276 0.2291 0.2330 0.2377 0.2462 0.2463 0.2573 0.2579 0.2659 0.2677 0.2847 0.2847 0.3015 0.3026 0.3068 0.3072 6.0745 6.0777 7.3458 7.3472 7.6280 7.6294 10.2377 10.2383 10.4193 10.4239 11.1140 11.1421 11.3984 11.3992 11.6577 11.6853 11.7708 11.7885 12.0324 12.0326 12.1127 12.1186 12.3361 12.3403 12.4628 12.4909 12.5615 12.5874 12.6715 12.6765 12.8005 12.8076 12.9179 12.9404 12.9659 12.9945 13.0145 13.0287 13.0763 13.1254 13.3029 13.3412 13.6527 13.6781 13.7732 13.7822 13.9657 14.0374 14.3846 14.3878 15.1730 15.1989 15.2048 15.2242 15.8546 15.8992 16.0392 16.0531 16.4632 16.5073 16.8831 16.9097 16.9414 16.9582 17.1540 17.2121 17.3434 17.4036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1793 0.1468 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 0.9237 ( 5269 PWs) bands (ev): -47.3500 -47.3500 -47.3488 -47.3488 -47.3476 -47.3476 -21.7158 -21.7157 -21.7095 -21.7095 -21.7031 -21.7030 -14.1117 -14.1112 -14.1094 -14.1089 -14.1047 -14.1037 -13.9844 -13.9835 -13.9545 -13.9543 -13.9247 -13.9247 -0.2212 -0.2208 -0.2190 -0.2156 -0.2146 -0.2130 -0.1965 -0.1959 -0.1940 -0.1915 -0.1846 -0.1837 0.2003 0.2005 0.2158 0.2169 0.2300 0.2332 0.2469 0.2471 0.2641 0.2656 0.2720 0.2720 0.3065 0.3068 0.3108 0.3108 0.3231 0.3237 7.0906 7.0924 8.3079 8.3114 8.3918 8.3922 9.9443 9.9574 10.5423 10.5438 10.7310 10.7362 10.9758 10.9814 11.0160 11.0211 11.7796 11.8015 12.1732 12.1754 12.2329 12.2391 12.3645 12.3708 12.3904 12.4026 12.5552 12.5588 12.7839 12.7905 12.8060 12.8220 12.8697 12.8814 13.0881 13.1159 13.1614 13.1752 13.2772 13.2845 13.4764 13.5198 13.6011 13.6262 13.7148 13.7265 14.0658 14.0822 14.1192 14.1485 14.3935 14.4206 14.4414 14.4461 15.7851 15.7876 15.9632 16.0247 16.2926 16.3731 16.5109 16.5433 17.0785 17.1029 17.4312 17.4424 17.7287 17.7396 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1018 0.0153 0.0033 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3639 ev ! total energy = -1117.29372901 Ry Harris-Foulkes estimate = -1117.29372902 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.04672677 Ry hartree contribution = 257.43627771 Ry xc contribution = -353.57138818 Ry ewald contribution = -712.11161148 Ry smearing contrib. (-TS) = -0.00028029 Ry convergence has been achieved in 17 iterations Writing output data file HfGaCo.save init_run : 10.95s CPU 22.04s WALL ( 1 calls) electrons : 309.85s CPU 317.73s WALL ( 1 calls) Called by init_run: wfcinit : 6.53s CPU 7.39s WALL ( 1 calls) potinit : 0.50s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 265.28s CPU 270.94s WALL ( 17 calls) sum_band : 34.41s CPU 35.05s WALL ( 17 calls) v_of_rho : 0.26s CPU 0.88s WALL ( 18 calls) v_h : 0.02s CPU 0.03s WALL ( 18 calls) v_xc : 0.23s CPU 0.63s WALL ( 18 calls) newd : 9.98s CPU 10.18s WALL ( 18 calls) mix_rho : 0.31s CPU 1.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.38s WALL ( 560 calls) cegterg : 257.25s CPU 262.72s WALL ( 272 calls) Called by sum_band: sum_band:bec : 5.87s CPU 5.93s WALL ( 272 calls) addusdens : 2.86s CPU 2.89s WALL ( 17 calls) Called by *egterg: h_psi : 114.42s CPU 115.92s WALL ( 939 calls) s_psi : 21.18s CPU 21.23s WALL ( 939 calls) g_psi : 0.14s CPU 0.17s WALL ( 651 calls) cdiaghg : 82.05s CPU 82.24s WALL ( 923 calls) cegterg:over : 18.98s CPU 18.92s WALL ( 651 calls) cegterg:upda : 4.30s CPU 4.34s WALL ( 651 calls) cegterg:last : 2.80s CPU 2.81s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 76.01s CPU 76.77s WALL ( 939 calls) h_psi:vnl : 38.21s CPU 38.90s WALL ( 939 calls) add_vuspsi : 15.12s CPU 15.65s WALL ( 939 calls) General routines calbec : 31.50s CPU 31.67s WALL ( 1211 calls) fft : 0.58s CPU 1.73s WALL ( 542 calls) ffts : 0.18s CPU 0.17s WALL ( 140 calls) fftw : 87.14s CPU 88.15s WALL ( 376932 calls) interpolate : 0.32s CPU 0.39s WALL ( 140 calls) Parallel routines fft_scatter : 53.27s CPU 54.14s WALL ( 377614 calls) PWSCF : 5m36.52s CPU 6m33.27s WALL This run was terminated on: 6: 8:22 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=