Program PWSCF v.5.1.1 starts on 17Nov2015 at 15: 4:30 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 174 49 14 7162 1073 166 Max 175 50 15 7165 1098 169 Sum 8359 2383 673 343819 52107 8009 bravais-lattice index = 14 lattice parameter (alat) = 12.2908 a.u. unit-cell volume = 894.6987 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 12.290778 celldm(2)= 1.000000 celldm(3)= 0.556427 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 0.556427 ) 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 1.797182 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ta 13.00 180.94790 Ta( 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2995303), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5990605), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8985908), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2995303), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5990605), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8985908), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2995303), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5990605), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8985908), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2995303), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5990605), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8985908), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 343819 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52107 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 276, 116) NL pseudopotentials 0.52 Mb ( 138, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7164) G-vector shells 0.03 Mb ( 3300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 276, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 95.99392, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 44.3 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 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 66.2 secs total energy = -1086.64932091 Ry Harris-Foulkes estimate = -1088.35972176 Ry estimated scf accuracy < 3.58545102 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 5.7 total cpu time spent up to now is 99.7 secs total energy = -1085.80994934 Ry Harris-Foulkes estimate = -1090.40214048 Ry estimated scf accuracy < 34.66259710 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 4.1 total cpu time spent up to now is 128.6 secs total energy = -1087.97855519 Ry Harris-Foulkes estimate = -1088.04834904 Ry estimated scf accuracy < 0.16422586 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 151.4 secs total energy = -1088.00846834 Ry Harris-Foulkes estimate = -1088.01255977 Ry estimated scf accuracy < 0.02019762 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.4 total cpu time spent up to now is 172.9 secs total energy = -1088.00754058 Ry Harris-Foulkes estimate = -1088.01065477 Ry estimated scf accuracy < 0.00683489 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 197.2 secs total energy = -1088.00878264 Ry Harris-Foulkes estimate = -1088.00954169 Ry estimated scf accuracy < 0.00245088 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.6 total cpu time spent up to now is 220.3 secs total energy = -1088.00918015 Ry Harris-Foulkes estimate = -1088.00918839 Ry estimated scf accuracy < 0.00028107 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.8 total cpu time spent up to now is 242.2 secs total energy = -1088.00915682 Ry Harris-Foulkes estimate = -1088.00921430 Ry estimated scf accuracy < 0.00013568 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.1 total cpu time spent up to now is 261.8 secs total energy = -1088.00917318 Ry Harris-Foulkes estimate = -1088.00917440 Ry estimated scf accuracy < 0.00000603 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 4.3 total cpu time spent up to now is 294.7 secs total energy = -1088.00917706 Ry Harris-Foulkes estimate = -1088.00917698 Ry estimated scf accuracy < 0.00000469 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 2.4 total cpu time spent up to now is 315.3 secs total energy = -1088.00917825 Ry Harris-Foulkes estimate = -1088.00917765 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 347.8 secs total energy = -1088.00917903 Ry Harris-Foulkes estimate = -1088.00917831 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 370.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6515 PWs) bands (ev): -62.6713 -62.6713 -62.6632 -62.6632 -62.6632 -62.6632 -51.9596 -51.9596 -51.9523 -51.9523 -51.9523 -51.9523 -32.3014 -32.3014 -32.2985 -32.2985 -32.2765 -32.2765 -31.0766 -31.0766 -31.0633 -31.0633 -31.0228 -31.0228 -31.0055 -31.0055 -31.0006 -31.0006 -30.9940 -30.9940 -24.8399 -24.8399 -24.8374 -24.8374 -24.8050 -24.8050 -16.2343 -16.2343 -16.1689 -16.1689 -16.1199 -16.1199 -16.0970 -16.0970 -16.0697 -16.0697 -16.0343 -16.0343 4.3649 4.3649 6.5069 6.5069 7.2029 7.2029 10.3807 10.3807 10.4070 10.4070 11.3885 11.3885 11.5793 11.5793 12.7579 12.7579 12.9234 12.9234 12.9450 12.9450 13.2801 13.2801 13.3478 13.3478 14.5319 14.5319 14.5942 14.5942 14.6049 14.6049 14.6415 14.6415 14.6779 14.6779 14.7261 14.7261 14.7365 14.7365 15.3434 15.3434 15.3822 15.3822 15.9920 15.9920 16.0621 16.0621 16.3650 16.3650 16.4335 16.4335 16.8553 16.8553 16.8841 16.8841 16.8890 16.8890 16.9594 16.9594 17.3886 17.3886 17.4524 17.4524 17.8709 17.8709 18.1507 18.1507 18.4150 18.4150 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 0.0027 0.0027 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 0.2995 ( 6503 PWs) bands (ev): -62.6713 -62.6713 -62.6631 -62.6631 -62.6631 -62.6631 -51.9591 -51.9591 -51.9518 -51.9518 -51.9518 -51.9518 -32.3018 -32.3018 -32.2993 -32.2988 -32.2768 -32.2768 -31.0766 -31.0766 -31.0633 -31.0633 -31.0225 -31.0225 -31.0073 -31.0067 -31.0018 -31.0018 -30.9951 -30.9951 -24.8426 -24.8426 -24.8400 -24.8392 -24.8082 -24.8082 -16.2374 -16.2374 -16.1645 -16.1645 -16.1378 -16.1354 -16.1173 -16.1173 -16.0801 -16.0801 -16.0320 -16.0319 4.7226 4.7226 6.6826 6.6826 7.1173 7.1173 10.7744 10.7894 10.7894 10.8407 11.5286 11.5902 11.7230 11.7230 12.3109 12.3109 12.5715 12.5715 12.7171 12.7171 13.1608 13.1788 13.1788 13.1796 14.1046 14.1046 14.1304 14.1883 14.2096 14.2794 14.2794 14.3043 14.5302 14.5302 15.1324 15.1324 15.1659 15.1730 15.2900 15.2900 15.4206 15.4490 15.4971 15.4971 16.2645 16.2645 16.5338 16.5338 16.6549 16.6549 16.6628 16.7074 16.8585 16.9389 16.9698 16.9698 16.9901 16.9901 17.3145 17.4757 17.4757 17.5276 17.6784 17.6784 18.0856 18.0856 18.1406 18.2437 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 0.8137 0.8137 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 0.5991 ( 6508 PWs) bands (ev): -62.6711 -62.6711 -62.6629 -62.6629 -62.6629 -62.6629 -51.9581 -51.9581 -51.9507 -51.9507 -51.9507 -51.9507 -32.3026 -32.3026 -32.3002 -32.2998 -32.2775 -32.2775 -31.0767 -31.0767 -31.0633 -31.0633 -31.0221 -31.0220 -31.0104 -31.0097 -31.0041 -31.0041 -30.9973 -30.9973 -24.8480 -24.8480 -24.8444 -24.8436 -24.8147 -24.8147 -16.2471 -16.2471 -16.1709 -16.1685 -16.1581 -16.1581 -16.1551 -16.1551 -16.0972 -16.0972 -16.0273 -16.0273 5.6919 5.6919 6.9288 6.9288 7.0561 7.0561 10.7190 10.7190 11.4482 11.5493 11.5493 11.5775 11.7578 11.7578 11.9739 12.0459 12.0459 12.1284 12.6372 12.6372 12.9873 13.0097 13.0097 13.0560 13.7496 13.8408 13.8408 13.9399 14.2087 14.2951 14.2951 14.3313 14.3313 14.3688 14.9355 14.9553 15.0473 15.0473 15.2403 15.2403 15.4167 15.4167 15.4802 15.5538 15.7859 15.7859 16.3091 16.3091 16.5490 16.6125 16.6125 16.6141 16.9414 16.9414 17.3219 17.3337 17.3337 17.3633 17.4647 17.4647 17.5230 17.6527 17.6832 17.6968 17.6968 17.7985 17.8754 17.8754 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 0.1413 0.1413 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 0.0000-0.8986 ( 6532 PWs) bands (ev): -62.6710 -62.6710 -62.6629 -62.6629 -62.6629 -62.6629 -51.9576 -51.9576 -51.9502 -51.9502 -51.9502 -51.9502 -32.3030 -32.3030 -32.3005 -32.3005 -32.2778 -32.2778 -31.0767 -31.0767 -31.0633 -31.0633 -31.0218 -31.0218 -31.0116 -31.0116 -31.0053 -31.0053 -30.9983 -30.9983 -24.8507 -24.8507 -24.8462 -24.8462 -24.8180 -24.8180 -16.2539 -16.2539 -16.1861 -16.1861 -16.1774 -16.1774 -16.1512 -16.1512 -16.1036 -16.1036 -16.0250 -16.0250 6.7819 6.7819 6.8461 6.8461 6.8525 6.8525 9.7923 9.7923 11.2767 11.2767 11.5696 11.5696 11.5707 11.5707 12.5328 12.5328 12.5683 12.5683 12.5938 12.5938 13.1885 13.1885 13.2125 13.2125 13.7431 13.7431 13.8730 13.8730 14.1573 14.1573 14.3319 14.3319 14.3749 14.3749 14.7392 14.7392 14.8765 14.8765 15.3157 15.3157 15.5504 15.5504 15.6542 15.6542 15.6879 15.6879 16.0078 16.0078 16.2675 16.2675 16.2684 16.2684 16.9266 16.9266 17.1970 17.1970 17.3219 17.3219 17.5178 17.5178 17.6377 17.6377 17.9430 17.9430 17.9945 17.9945 18.2949 18.2949 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 0.7785 0.7785 0.7668 0.7668 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 ( 6502 PWs) bands (ev): -62.6713 -62.6713 -62.6632 -62.6632 -62.6631 -62.6631 -51.9586 -51.9586 -51.9532 -51.9532 -51.9523 -51.9523 -32.3013 -32.3013 -32.2986 -32.2986 -32.2765 -32.2765 -31.0763 -31.0763 -31.0635 -31.0635 -31.0229 -31.0229 -31.0056 -31.0056 -31.0006 -31.0006 -30.9939 -30.9939 -24.8385 -24.8385 -24.8342 -24.8342 -24.8095 -24.8095 -16.2230 -16.2217 -16.1642 -16.1607 -16.1177 -16.1174 -16.1018 -16.1014 -16.0758 -16.0683 -16.0517 -16.0464 4.6716 4.6743 6.3308 6.3727 6.7577 6.8056 9.9870 10.0210 10.4396 10.4561 11.5689 11.6378 11.8739 11.9887 12.8503 12.9090 12.9470 12.9533 13.0596 13.0752 13.2434 13.3446 13.6102 13.7008 14.0065 14.0121 14.2213 14.2417 14.3931 14.4347 14.6070 14.6392 14.8078 14.8162 15.0815 15.1014 15.1172 15.1221 15.2699 15.2881 15.5251 15.5271 15.7066 15.7371 15.8086 15.8180 16.4152 16.4467 16.4586 16.4614 16.5865 16.5929 16.7043 16.7809 16.8456 16.8563 17.0913 17.1269 17.4793 17.5242 17.5446 17.5733 18.3539 18.3583 18.4246 18.4634 18.4698 18.5766 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 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 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2995 ( 6499 PWs) bands (ev): -62.6712 -62.6712 -62.6631 -62.6631 -62.6631 -62.6631 -51.9582 -51.9582 -51.9527 -51.9527 -51.9518 -51.9518 -32.3017 -32.3016 -32.2993 -32.2988 -32.2769 -32.2769 -31.0764 -31.0763 -31.0634 -31.0634 -31.0228 -31.0228 -31.0072 -31.0067 -31.0019 -31.0019 -30.9950 -30.9950 -24.8414 -24.8410 -24.8369 -24.8363 -24.8126 -24.8125 -16.2262 -16.2249 -16.1620 -16.1584 -16.1343 -16.1322 -16.1208 -16.1203 -16.0847 -16.0783 -16.0496 -16.0459 5.0078 5.0116 6.5082 6.5561 6.7996 6.8518 10.3153 10.3794 10.6345 10.6952 11.7576 11.8196 12.0732 12.1835 12.3387 12.3641 12.4744 12.5146 12.7978 12.8544 13.2207 13.2877 13.3712 13.4739 13.8724 13.8971 13.9814 14.0203 14.2929 14.3170 14.4182 14.4263 14.6789 14.7041 14.7267 14.7517 15.1309 15.1536 15.2676 15.3048 15.5156 15.5985 15.6715 15.7330 15.9993 16.0165 16.2614 16.3196 16.5904 16.6034 16.7536 16.7922 16.8726 16.9241 16.9619 17.0575 17.0741 17.1927 17.3548 17.3971 17.4956 17.5416 18.0020 18.0260 18.1520 18.2332 18.7323 18.7957 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 0.8456 0.0709 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 0.5991 ( 6507 PWs) bands (ev): -62.6711 -62.6711 -62.6629 -62.6629 -62.6629 -62.6629 -51.9572 -51.9572 -51.9517 -51.9517 -51.9507 -51.9507 -32.3025 -32.3024 -32.3001 -32.2997 -32.2778 -32.2777 -31.0766 -31.0765 -31.0631 -31.0631 -31.0225 -31.0225 -31.0101 -31.0096 -31.0046 -31.0045 -30.9971 -30.9971 -24.8467 -24.8464 -24.8418 -24.8411 -24.8187 -24.8187 -16.2367 -16.2357 -16.1739 -16.1722 -16.1619 -16.1607 -16.1458 -16.1425 -16.0999 -16.0939 -16.0448 -16.0424 5.9043 5.9098 6.8141 6.8407 6.9591 6.9861 10.6798 10.6966 10.7978 10.8156 11.4283 11.4729 11.5869 11.6035 12.1766 12.2847 12.5886 12.6485 12.8030 12.8789 12.9216 13.0075 13.0255 13.0553 13.8561 13.9069 13.9874 14.0130 14.1855 14.2293 14.2869 14.3273 14.3767 14.3834 14.5864 14.6624 14.7831 14.8027 15.3976 15.4051 15.4714 15.5216 15.5591 15.5932 15.7768 15.8059 16.2202 16.2334 16.5034 16.5208 16.5707 16.5888 16.8499 16.8736 17.2301 17.3402 17.3689 17.4593 17.5322 17.5976 17.6860 17.8220 17.8748 17.9831 18.0912 18.1058 18.4025 18.4685 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 0.9913 0.9772 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 0.2887-0.8986 ( 6504 PWs) bands (ev): -62.6710 -62.6710 -62.6629 -62.6629 -62.6628 -62.6628 -51.9567 -51.9567 -51.9511 -51.9511 -51.9502 -51.9502 -32.3028 -32.3028 -32.3003 -32.3003 -32.2782 -32.2782 -31.0766 -31.0766 -31.0629 -31.0629 -31.0223 -31.0223 -31.0112 -31.0112 -31.0059 -31.0059 -30.9981 -30.9981 -24.8493 -24.8492 -24.8439 -24.8438 -24.8218 -24.8217 -16.2439 -16.2434 -16.1886 -16.1879 -16.1801 -16.1792 -16.1449 -16.1403 -16.1056 -16.0993 -16.0422 -16.0402 6.8361 6.8393 6.8509 6.8544 6.9077 6.9087 9.8587 9.8652 10.5497 10.5511 11.6139 11.6210 11.8276 11.8282 12.4085 12.4182 12.5873 12.6073 12.8785 12.9241 13.0158 13.0465 13.1447 13.1707 13.7729 13.7896 14.0350 14.0400 14.1605 14.1617 14.2262 14.2729 14.2888 14.3385 14.5460 14.5825 14.6769 14.7201 15.4802 15.4930 15.5044 15.5253 15.6033 15.6190 15.6552 15.6851 15.9949 15.9973 16.2350 16.2411 16.2748 16.2784 16.8428 16.8618 17.2044 17.2899 17.4514 17.5494 17.7197 17.8189 17.8973 17.9798 18.1049 18.1235 18.2458 18.2928 18.5734 18.6139 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 0.9745 0.9606 0.6724 0.6109 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 ( 6520 PWs) bands (ev): -62.6713 -62.6713 -62.6632 -62.6632 -62.6631 -62.6631 -51.9571 -51.9571 -51.9547 -51.9547 -51.9523 -51.9523 -32.3011 -32.3011 -32.2987 -32.2987 -32.2765 -32.2765 -31.0760 -31.0760 -31.0638 -31.0638 -31.0231 -31.0231 -31.0057 -31.0057 -31.0005 -31.0005 -30.9938 -30.9938 -24.8380 -24.8380 -24.8274 -24.8274 -24.8169 -24.8169 -16.2072 -16.2072 -16.1569 -16.1569 -16.1096 -16.1096 -16.1070 -16.1070 -16.0862 -16.0862 -16.0591 -16.0591 5.4030 5.4030 5.6058 5.6058 6.5468 6.5468 9.7526 9.7526 10.8459 10.8459 11.1146 11.1146 12.4156 12.4156 12.8081 12.8081 13.1358 13.1358 13.2793 13.2793 13.4390 13.4390 13.7519 13.7519 13.8010 13.8010 14.1310 14.1310 14.4603 14.4603 14.5840 14.5840 14.8218 14.8218 15.0573 15.0573 15.3031 15.3031 15.3774 15.3774 15.3867 15.3867 15.6706 15.6706 15.8685 15.8685 16.0969 16.0969 16.3412 16.3412 16.5946 16.5946 16.6892 16.6892 16.9678 16.9678 17.2591 17.2591 17.3365 17.3365 17.7962 17.7962 18.4920 18.4920 18.5060 18.5060 18.7058 18.7058 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 0.0153 0.0153 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 0.2995 ( 6502 PWs) bands (ev): -62.6712 -62.6712 -62.6631 -62.6631 -62.6631 -62.6631 -51.9566 -51.9566 -51.9542 -51.9542 -51.9518 -51.9518 -32.3016 -32.3015 -32.2993 -32.2989 -32.2770 -32.2770 -31.0762 -31.0760 -31.0635 -31.0634 -31.0230 -31.0230 -31.0071 -31.0068 -31.0020 -31.0020 -30.9948 -30.9948 -24.8409 -24.8404 -24.8304 -24.8297 -24.8196 -24.8196 -16.2107 -16.2091 -16.1633 -16.1631 -16.1284 -16.1269 -16.1135 -16.1099 -16.0946 -16.0932 -16.0636 -16.0634 5.6818 5.6970 5.8389 5.8521 6.6527 6.6824 10.0522 10.0959 11.0144 11.0188 11.1162 11.1642 12.4384 12.4520 12.4742 12.5186 12.8102 12.8466 12.9070 12.9144 12.9741 13.0177 13.6853 13.7443 13.7903 13.8113 14.2206 14.2247 14.2574 14.2795 14.3862 14.3931 14.4516 14.4667 14.8219 14.8267 15.0773 15.0831 15.3423 15.3662 15.5459 15.5861 15.7045 15.7421 15.8358 15.8963 16.3325 16.3932 16.4275 16.4706 16.5700 16.6217 16.8644 16.8745 17.1453 17.1817 17.1850 17.2512 17.4006 17.4669 17.5975 17.6733 17.9982 18.0649 18.4652 18.5883 18.8040 18.8451 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 0.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5991 ( 6512 PWs) bands (ev): -62.6711 -62.6711 -62.6630 -62.6630 -62.6629 -62.6629 -51.9556 -51.9556 -51.9532 -51.9532 -51.9507 -51.9507 -32.3023 -32.3022 -32.2999 -32.2996 -32.2780 -32.2780 -31.0764 -31.0762 -31.0629 -31.0629 -31.0229 -31.0229 -31.0097 -31.0094 -31.0050 -31.0050 -30.9969 -30.9969 -24.8463 -24.8458 -24.8358 -24.8352 -24.8251 -24.8250 -16.2212 -16.2197 -16.1849 -16.1842 -16.1642 -16.1630 -16.1233 -16.1204 -16.1009 -16.0999 -16.0653 -16.0649 6.3773 6.3993 6.4275 6.4535 6.8830 6.9196 10.4427 10.4501 10.6876 10.6896 11.1665 11.2597 11.6978 11.8225 12.0153 12.0660 12.8024 12.8439 12.9526 12.9620 13.0234 13.0856 13.2614 13.2620 13.9102 13.9272 13.9923 14.0345 14.1097 14.1117 14.3773 14.4088 14.4415 14.4474 14.4648 14.5418 14.6068 14.6251 15.3653 15.3998 15.4882 15.4969 15.5878 15.6156 15.7417 15.7941 16.1139 16.1461 16.5699 16.5971 16.6001 16.6088 16.7660 16.8184 17.2918 17.3320 17.4274 17.6197 17.6679 17.7495 17.7679 17.7959 18.0873 18.2620 18.3319 18.3549 18.9471 18.9988 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 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 = 0.0000-0.5774-0.8986 ( 6500 PWs) bands (ev): -62.6710 -62.6710 -62.6629 -62.6629 -62.6628 -62.6628 -51.9551 -51.9551 -51.9527 -51.9527 -51.9502 -51.9502 -32.3027 -32.3027 -32.3001 -32.3001 -32.2785 -32.2785 -31.0764 -31.0764 -31.0626 -31.0626 -31.0229 -31.0229 -31.0108 -31.0108 -31.0064 -31.0064 -30.9979 -30.9979 -24.8488 -24.8488 -24.8382 -24.8382 -24.8277 -24.8277 -16.2286 -16.2286 -16.1983 -16.1983 -16.1815 -16.1815 -16.1254 -16.1254 -16.1009 -16.1009 -16.0639 -16.0639 6.8463 6.8463 6.8781 6.8781 6.9979 6.9979 10.0351 10.0351 10.2259 10.2259 10.9713 10.9713 12.2672 12.2672 12.5585 12.5585 12.6385 12.6385 12.8171 12.8171 13.0189 13.0189 13.0896 13.0896 13.9005 13.9005 14.0180 14.0180 14.1829 14.1829 14.3025 14.3025 14.3106 14.3106 14.3982 14.3982 14.5678 14.5678 15.4124 15.4124 15.5195 15.5195 15.5418 15.5418 15.6999 15.6999 15.9760 15.9760 16.2551 16.2551 16.3167 16.3167 16.8307 16.8307 17.3568 17.3568 17.8269 17.8269 17.9154 17.9154 18.1577 18.1577 18.2257 18.2257 18.3798 18.3798 18.9320 18.9320 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 0.8971 0.8971 0.0860 0.0860 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 0.4330-0.0000 ( 6495 PWs) bands (ev): -62.6713 -62.6713 -62.6632 -62.6632 -62.6631 -62.6631 -51.9571 -51.9571 -51.9547 -51.9547 -51.9523 -51.9523 -32.3011 -32.3011 -32.2987 -32.2987 -32.2765 -32.2765 -31.0760 -31.0760 -31.0638 -31.0638 -31.0231 -31.0231 -31.0057 -31.0057 -31.0005 -31.0005 -30.9938 -30.9938 -24.8377 -24.8377 -24.8278 -24.8278 -24.8167 -24.8167 -16.2051 -16.2051 -16.1611 -16.1611 -16.1098 -16.1098 -16.1075 -16.1075 -16.0803 -16.0803 -16.0622 -16.0622 5.2361 5.2361 6.1074 6.1074 6.1637 6.1637 10.0900 10.0900 10.4876 10.4876 11.0858 11.0858 12.4883 12.4883 12.7781 12.7781 13.2342 13.2342 13.2672 13.2672 13.4160 13.4160 13.8492 13.8492 13.9190 13.9190 14.1168 14.1168 14.2920 14.2920 14.6675 14.6675 14.7041 14.7041 14.9181 14.9181 15.3434 15.3434 15.4239 15.4239 15.5070 15.5070 15.7277 15.7277 15.8123 15.8123 16.1244 16.1244 16.2814 16.2814 16.5191 16.5191 16.7239 16.7239 16.9050 16.9050 17.0150 17.0150 17.3643 17.3643 17.9244 17.9244 18.4731 18.4731 18.6164 18.6164 18.6863 18.6863 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 0.5584 0.5584 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 0.2995 ( 6489 PWs) bands (ev): -62.6712 -62.6712 -62.6631 -62.6631 -62.6631 -62.6631 -51.9566 -51.9566 -51.9542 -51.9542 -51.9518 -51.9518 -32.3015 -32.3015 -32.2993 -32.2989 -32.2770 -32.2770 -31.0761 -31.0761 -31.0635 -31.0635 -31.0230 -31.0230 -31.0071 -31.0068 -31.0020 -31.0020 -30.9948 -30.9948 -24.8406 -24.8404 -24.8305 -24.8302 -24.8195 -24.8195 -16.2086 -16.2073 -16.1668 -16.1665 -16.1280 -16.1275 -16.1137 -16.1127 -16.0886 -16.0877 -16.0663 -16.0657 5.5234 5.5319 6.2974 6.3044 6.3370 6.3498 10.3706 10.3785 10.6026 10.6099 11.2061 11.2199 12.4520 12.4585 12.6164 12.6195 12.7645 12.7683 12.8419 12.8608 13.2565 13.2583 13.3730 13.4141 14.0045 14.0099 14.1294 14.1489 14.1985 14.2082 14.4329 14.4357 14.5572 14.5785 14.6610 14.6793 15.0137 15.0408 15.4898 15.5123 15.5823 15.5848 15.7281 15.7288 15.9223 15.9602 16.1767 16.2125 16.5675 16.5905 16.6008 16.6468 16.8733 16.8804 16.9445 16.9777 17.1678 17.1926 17.3210 17.3740 17.6041 17.6734 18.2546 18.2789 18.3850 18.5081 18.8971 18.9298 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 0.9996 0.9950 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 0.5991 ( 6484 PWs) bands (ev): -62.6710 -62.6710 -62.6629 -62.6629 -62.6629 -62.6629 -51.9556 -51.9556 -51.9532 -51.9532 -51.9507 -51.9507 -32.3023 -32.3023 -32.2999 -32.2996 -32.2780 -32.2780 -31.0764 -31.0763 -31.0629 -31.0629 -31.0229 -31.0229 -31.0097 -31.0094 -31.0050 -31.0050 -30.9969 -30.9969 -24.8461 -24.8460 -24.8357 -24.8353 -24.8250 -24.8250 -16.2197 -16.2186 -16.1866 -16.1862 -16.1637 -16.1635 -16.1249 -16.1225 -16.0968 -16.0963 -16.0669 -16.0663 6.2590 6.2737 6.6761 6.6794 6.7851 6.7859 10.5059 10.5358 10.7683 10.7893 10.8109 10.8183 12.0629 12.1002 12.3229 12.3401 12.5148 12.5529 12.8372 12.8859 13.0694 13.0772 13.1109 13.1579 13.9526 13.9555 14.1455 14.1546 14.1778 14.2235 14.2649 14.2947 14.3795 14.3879 14.4853 14.5617 14.5930 14.6059 15.3632 15.4060 15.4566 15.4683 15.6724 15.6793 15.7322 15.7853 16.1461 16.1530 16.5580 16.5640 16.5874 16.5998 16.8074 16.8100 17.3049 17.3260 17.5067 17.5426 17.6118 17.6446 17.7867 17.7985 18.1517 18.1563 18.2128 18.3806 18.8485 18.9248 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8986 ( 6510 PWs) bands (ev): -62.6710 -62.6710 -62.6629 -62.6629 -62.6629 -62.6629 -51.9551 -51.9551 -51.9527 -51.9527 -51.9502 -51.9502 -32.3027 -32.3027 -32.3001 -32.3001 -32.2785 -32.2785 -31.0764 -31.0764 -31.0626 -31.0626 -31.0229 -31.0229 -31.0108 -31.0108 -31.0064 -31.0064 -30.9979 -30.9979 -24.8489 -24.8489 -24.8381 -24.8381 -24.8278 -24.8278 -16.2276 -16.2276 -16.1996 -16.1996 -16.1815 -16.1815 -16.1270 -16.1270 -16.0978 -16.0978 -16.0651 -16.0651 6.8537 6.8537 6.8729 6.8729 6.9929 6.9929 10.0926 10.0926 10.2279 10.2279 10.8849 10.8849 12.2104 12.2104 12.6221 12.6221 12.6760 12.6760 12.8605 12.8605 13.0012 13.0012 13.0438 13.0438 13.9161 13.9161 14.1149 14.1149 14.1510 14.1510 14.2377 14.2377 14.3099 14.3099 14.4332 14.4332 14.5069 14.5069 15.3935 15.3935 15.5074 15.5074 15.5845 15.5845 15.7128 15.7128 15.9931 15.9931 16.2638 16.2638 16.3028 16.3028 16.7970 16.7970 17.4285 17.4285 17.8008 17.8008 17.9653 17.9653 18.0822 18.0822 18.2175 18.2175 18.3486 18.3486 18.8199 18.8199 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 0.8214 0.8214 0.2081 0.2081 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 the Fermi energy is 16.2846 ev ! total energy = -1088.00918003 Ry Harris-Foulkes estimate = -1088.00917906 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.04210137 Ry hartree contribution = 256.46818045 Ry xc contribution = -217.39825262 Ry ewald contribution = -707.03647676 Ry smearing contrib. (-TS) = -0.00052973 Ry convergence has been achieved in 13 iterations Writing output data file TaMnGe.save init_run : 11.35s CPU 20.12s WALL ( 1 calls) electrons : 320.53s CPU 326.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 6.28s WALL ( 1 calls) potinit : 0.64s CPU 2.04s WALL ( 1 calls) Called by electrons: c_bands : 243.75s CPU 247.13s WALL ( 13 calls) sum_band : 58.65s CPU 59.40s WALL ( 13 calls) v_of_rho : 0.83s CPU 1.71s WALL ( 14 calls) v_h : 0.05s CPU 0.06s WALL ( 14 calls) v_xc : 0.77s CPU 1.26s WALL ( 14 calls) newd : 17.72s CPU 17.90s WALL ( 14 calls) mix_rho : 0.59s CPU 1.65s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.30s WALL ( 432 calls) cegterg : 238.56s CPU 241.74s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.01s CPU 3.13s WALL ( 208 calls) addusdens : 7.86s CPU 7.87s WALL ( 13 calls) Called by *egterg: h_psi : 100.96s CPU 102.81s WALL ( 949 calls) s_psi : 13.72s CPU 13.74s WALL ( 949 calls) g_psi : 0.17s CPU 0.16s WALL ( 725 calls) cdiaghg : 88.16s CPU 88.36s WALL ( 933 calls) cegterg:over : 17.77s CPU 17.67s WALL ( 725 calls) cegterg:upda : 5.07s CPU 5.12s WALL ( 725 calls) cegterg:last : 2.53s CPU 2.55s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 75.51s CPU 76.27s WALL ( 949 calls) h_psi:vnl : 25.25s CPU 26.27s WALL ( 949 calls) add_vuspsi : 10.30s CPU 10.82s WALL ( 949 calls) General routines calbec : 20.41s CPU 20.74s WALL ( 1157 calls) fft : 1.81s CPU 2.75s WALL ( 418 calls) ffts : 0.06s CPU 0.11s WALL ( 108 calls) fftw : 77.17s CPU 77.67s WALL ( 309596 calls) interpolate : 0.46s CPU 0.53s WALL ( 108 calls) Parallel routines fft_scatter : 49.82s CPU 50.33s WALL ( 310122 calls) PWSCF : 5m41.56s CPU 6m25.49s WALL This run was terminated on: 15:10:54 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=