Program PWSCF v.5.1.1 starts on 18Nov2015 at 0:14:31 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 166 47 13 6726 1005 157 Max 167 48 14 6731 1027 160 Sum 8011 2263 661 323011 48783 7589 bravais-lattice index = 14 lattice parameter (alat) = 12.0319 a.u. unit-cell volume = 840.5827 (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)= 12.031885 celldm(2)= 1.000000 celldm(3)= 0.557248 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 0.557248 ) 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 1.794532 ) PseudoPot. # 1 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. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Mn 15.00 54.93800 Mn( 1.00) Si 4.00 28.08550 Si( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2243165), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4486330), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6729495), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8972661), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2243165), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4486330), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6729495), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8972661), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2243165), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4486330), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6729495), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8972661), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2243165), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4486330), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6729495), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8972661), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2243165), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4486330), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6729495), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8972661), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 323011 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 48783 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 268, 116) NL pseudopotentials 0.63 Mb ( 134, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6731) G-vector shells 0.02 Mb ( 2940) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 268, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.08 Mb ( 306, 2, 116) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 95.99437, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 47.2 secs per-process dynamical memory: 85.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 82.1 secs total energy = -1086.28902024 Ry Harris-Foulkes estimate = -1087.36290936 Ry estimated scf accuracy < 2.29307564 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 5.2 total cpu time spent up to now is 133.2 secs total energy = -1085.99844663 Ry Harris-Foulkes estimate = -1088.30520250 Ry estimated scf accuracy < 15.95026199 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 4.1 total cpu time spent up to now is 175.3 secs total energy = -1087.06247961 Ry Harris-Foulkes estimate = -1087.10318002 Ry estimated scf accuracy < 0.10186993 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.8 total cpu time spent up to now is 211.5 secs total energy = -1087.08035650 Ry Harris-Foulkes estimate = -1087.08452278 Ry estimated scf accuracy < 0.01041363 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 3.1 total cpu time spent up to now is 250.7 secs total energy = -1087.08135327 Ry Harris-Foulkes estimate = -1087.08389732 Ry estimated scf accuracy < 0.00606987 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-06, avg # of iterations = 3.7 total cpu time spent up to now is 291.1 secs total energy = -1087.08263483 Ry Harris-Foulkes estimate = -1087.08305754 Ry estimated scf accuracy < 0.00127864 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 321.2 secs total energy = -1087.08257457 Ry Harris-Foulkes estimate = -1087.08273273 Ry estimated scf accuracy < 0.00030877 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 3.4 total cpu time spent up to now is 360.6 secs total energy = -1087.08266331 Ry Harris-Foulkes estimate = -1087.08266243 Ry estimated scf accuracy < 0.00001749 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.3 total cpu time spent up to now is 405.5 secs total energy = -1087.08266705 Ry Harris-Foulkes estimate = -1087.08266835 Ry estimated scf accuracy < 0.00000293 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 445.1 secs total energy = -1087.08267519 Ry Harris-Foulkes estimate = -1087.08266797 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 483.2 secs total energy = -1087.08266974 Ry Harris-Foulkes estimate = -1087.08267555 Ry estimated scf accuracy < 0.00000099 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.1 total cpu time spent up to now is 524.7 secs total energy = -1087.08267494 Ry Harris-Foulkes estimate = -1087.08267046 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 561.9 secs total energy = -1087.08267704 Ry Harris-Foulkes estimate = -1087.08267511 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 597.8 secs total energy = -1087.08267835 Ry Harris-Foulkes estimate = -1087.08267711 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 637.3 secs total energy = -1087.08267940 Ry Harris-Foulkes estimate = -1087.08267840 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.4 total cpu time spent up to now is 681.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6119 PWs) bands (ev): -61.8021 -61.8021 -61.7938 -61.7938 -61.7938 -61.7938 -50.8026 -50.8026 -50.7934 -50.7934 -50.7934 -50.7934 -31.4318 -31.4318 -31.4290 -31.4290 -31.4063 -31.4063 -30.2105 -30.2105 -30.2006 -30.2006 -30.1596 -30.1596 -30.1257 -30.1257 -30.1206 -30.1206 -30.1183 -30.1183 -23.6990 -23.6990 -23.6967 -23.6967 -23.6560 -23.6560 -15.1188 -15.1188 -15.0627 -15.0627 -14.9890 -14.9890 -14.9546 -14.9546 -14.9447 -14.9447 -14.8980 -14.8980 5.7348 5.7348 8.2381 8.2381 9.0476 9.0476 11.2509 11.2509 11.2698 11.2698 12.2258 12.2258 12.4825 12.4825 13.4654 13.4654 13.5853 13.5853 13.7514 13.7514 13.9940 13.9940 14.1044 14.1044 15.3230 15.3230 15.3507 15.3507 15.3794 15.3794 15.4091 15.4091 15.4293 15.4293 15.5058 15.5058 15.5135 15.5135 16.0657 16.0657 16.1035 16.1035 17.0273 17.0273 17.0601 17.0601 17.2414 17.2414 17.3310 17.3310 17.5703 17.5703 17.6397 17.6397 17.7216 17.7216 17.9403 17.9403 18.3612 18.3612 18.4365 18.4365 18.9310 18.9310 19.3020 19.3020 19.5842 19.5842 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 0.9999 0.9999 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2243 ( 6112 PWs) bands (ev): -61.8021 -61.8021 -61.7937 -61.7937 -61.7937 -61.7937 -50.8022 -50.8022 -50.7930 -50.7930 -50.7930 -50.7930 -31.4321 -31.4321 -31.4295 -31.4294 -31.4065 -31.4065 -30.2104 -30.2104 -30.2008 -30.2008 -30.1595 -30.1594 -30.1269 -30.1268 -30.1215 -30.1215 -30.1192 -30.1192 -23.7009 -23.7009 -23.6985 -23.6979 -23.6586 -23.6586 -15.1201 -15.1201 -15.0602 -15.0602 -15.0019 -14.9999 -14.9692 -14.9692 -14.9532 -14.9532 -14.8970 -14.8965 5.9542 5.9542 8.3495 8.3495 8.9793 8.9793 11.4630 11.5120 11.5120 11.5127 12.3026 12.3524 12.5692 12.5692 13.2308 13.2308 13.5437 13.5437 13.5991 13.5991 13.9432 13.9608 14.0348 14.0348 14.9607 14.9607 14.9692 14.9828 15.0579 15.0787 15.0787 15.1333 15.4038 15.4038 15.8230 15.8230 15.8442 15.8510 16.1903 16.2074 16.2471 16.2471 16.4290 16.4290 17.3106 17.3106 17.3510 17.3834 17.3834 17.4031 17.5035 17.5035 17.6278 17.6684 17.7691 17.7691 17.8789 17.8789 18.2974 18.4225 18.4225 18.4490 18.9750 18.9750 19.2492 19.2492 19.2988 19.4095 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 0.0001 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 0.0000 k = 0.0000 0.0000 0.4486 ( 6082 PWs) bands (ev): -61.8018 -61.8018 -61.7936 -61.7936 -61.7936 -61.7936 -50.8013 -50.8013 -50.7920 -50.7920 -50.7920 -50.7920 -31.4327 -31.4327 -31.4305 -31.4303 -31.4070 -31.4070 -30.2101 -30.2101 -30.2010 -30.2010 -30.1591 -30.1590 -30.1298 -30.1296 -30.1235 -30.1235 -30.1213 -30.1213 -23.7057 -23.7057 -23.7025 -23.7017 -23.6646 -23.6646 -15.1253 -15.1253 -15.0549 -15.0549 -15.0309 -15.0281 -15.0030 -15.0030 -14.9716 -14.9716 -14.8936 -14.8931 6.5812 6.5812 8.6287 8.6287 8.8240 8.8240 11.9972 12.1097 12.1097 12.1347 12.4009 12.4009 12.5053 12.6502 12.7479 12.7479 13.0976 13.0976 13.5512 13.5512 13.8188 13.8215 13.8593 13.8593 14.6006 14.6271 14.6271 14.7224 14.8625 15.0125 15.0125 15.0245 15.2797 15.2797 15.8933 15.9029 15.9845 15.9845 16.0592 16.0592 16.0956 16.1498 16.1498 16.1783 16.8419 16.8419 17.5066 17.5066 17.5701 17.6433 17.6860 17.6860 17.8211 17.8211 17.8773 17.8802 17.8802 17.8893 18.3598 18.4602 18.4602 18.5770 18.6336 18.6336 18.9099 18.9999 18.9999 19.0701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6729 ( 6118 PWs) bands (ev): -61.8017 -61.8017 -61.7935 -61.7935 -61.7935 -61.7935 -50.8004 -50.8004 -50.7910 -50.7910 -50.7910 -50.7910 -31.4333 -31.4333 -31.4315 -31.4313 -31.4075 -31.4075 -30.2098 -30.2098 -30.2013 -30.2013 -30.1586 -30.1585 -30.1326 -30.1325 -30.1256 -30.1256 -30.1233 -30.1233 -23.7106 -23.7106 -23.7063 -23.7057 -23.6708 -23.6708 -15.1340 -15.1340 -15.0589 -15.0570 -15.0562 -15.0562 -15.0297 -15.0297 -14.9862 -14.9862 -14.8900 -14.8897 7.5141 7.5141 8.6405 8.6405 8.8945 8.8945 11.3069 11.3069 12.3103 12.3917 12.4304 12.4304 12.5328 12.5328 13.0288 13.0764 13.0764 13.1477 13.5284 13.5284 13.7941 13.8914 13.9169 13.9169 14.4265 14.6200 14.6200 14.6737 14.9527 15.0967 15.0967 15.1180 15.1180 15.1927 15.5206 15.5209 15.6524 15.6524 16.2012 16.2012 16.2120 16.2120 16.2839 16.3340 16.5544 16.5544 17.1566 17.1566 17.2984 17.3557 17.3623 17.3623 17.8140 17.8140 18.1508 18.1767 18.1802 18.1802 18.5643 18.5643 18.6437 18.6753 18.8318 18.8690 18.8711 18.8711 19.1187 19.1187 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 0.9251 0.9251 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8973 ( 6112 PWs) bands (ev): -61.8017 -61.8017 -61.7934 -61.7934 -61.7934 -61.7934 -50.8000 -50.8000 -50.7906 -50.7906 -50.7906 -50.7906 -31.4335 -31.4335 -31.4318 -31.4318 -31.4078 -31.4078 -30.2097 -30.2097 -30.2014 -30.2014 -30.1584 -30.1584 -30.1337 -30.1337 -30.1264 -30.1264 -30.1241 -30.1241 -23.7126 -23.7126 -23.7076 -23.7076 -23.6733 -23.6733 -15.1387 -15.1387 -15.0697 -15.0697 -15.0638 -15.0638 -15.0337 -15.0337 -14.9911 -14.9911 -14.8884 -14.8884 8.4220 8.4220 8.5756 8.5756 8.5812 8.5812 10.7898 10.7898 12.2471 12.2471 12.3467 12.3467 12.3952 12.3952 13.3348 13.3348 13.3717 13.3717 13.4829 13.4829 14.0172 14.0172 14.1214 14.1214 14.4611 14.4611 14.6403 14.6403 15.0124 15.0124 15.0904 15.0904 15.1091 15.1091 15.5177 15.5177 15.6551 15.6551 16.2670 16.2670 16.2978 16.2978 16.4050 16.4050 16.4837 16.4837 16.9468 16.9468 17.1296 17.1296 17.1313 17.1313 17.8015 17.8015 18.0686 18.0686 18.1295 18.1295 18.5848 18.5848 18.6626 18.6626 19.0510 19.0510 19.0528 19.0528 19.4882 19.4882 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 0.9890 0.9890 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 6103 PWs) bands (ev): -61.8021 -61.8021 -61.7938 -61.7938 -61.7938 -61.7938 -50.8018 -50.8018 -50.7942 -50.7942 -50.7934 -50.7934 -31.4317 -31.4317 -31.4292 -31.4292 -31.4062 -31.4062 -30.2102 -30.2102 -30.2009 -30.2009 -30.1597 -30.1597 -30.1258 -30.1258 -30.1206 -30.1206 -30.1182 -30.1182 -23.6978 -23.6977 -23.6941 -23.6941 -23.6598 -23.6598 -15.1114 -15.1099 -15.0572 -15.0540 -14.9861 -14.9858 -14.9628 -14.9622 -14.9464 -14.9411 -14.9120 -14.9087 5.9548 5.9562 8.1121 8.1443 8.6352 8.6780 10.9506 10.9827 11.3176 11.3298 12.4003 12.5286 12.5470 12.7095 13.5264 13.5389 13.7128 13.7184 13.8340 13.8417 14.0003 14.1577 14.2067 14.3129 14.8315 14.8469 15.0245 15.0612 15.2589 15.2977 15.3611 15.3940 15.5692 15.5784 15.8062 15.8153 15.9521 15.9524 15.9733 15.9929 16.2434 16.2495 16.7289 16.7508 16.7818 16.7904 17.2882 17.3274 17.3362 17.3399 17.4010 17.4318 17.5534 17.5806 17.6754 17.6782 18.1079 18.1458 18.3353 18.3387 18.5682 18.5764 19.2891 19.2951 19.4145 19.4597 19.5330 19.6281 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2243 ( 6122 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7937 -61.7937 -61.7937 -50.8015 -50.8015 -50.7938 -50.7938 -50.7930 -50.7930 -31.4320 -31.4319 -31.4296 -31.4295 -31.4065 -31.4065 -30.2101 -30.2101 -30.2009 -30.2009 -30.1596 -30.1596 -30.1269 -30.1268 -30.1215 -30.1215 -30.1191 -30.1191 -23.6998 -23.6996 -23.6961 -23.6956 -23.6622 -23.6622 -15.1127 -15.1113 -15.0549 -15.0516 -14.9990 -14.9970 -14.9765 -14.9756 -14.9548 -14.9497 -14.9109 -14.9082 6.1668 6.1686 8.2228 8.2578 8.6465 8.6905 11.1495 11.2027 11.4372 11.4820 12.5213 12.6428 12.6771 12.8290 13.3399 13.3685 13.4875 13.4969 13.6487 13.6862 14.0443 14.1458 14.1709 14.2777 14.6443 14.6841 14.7670 14.8006 15.1271 15.1437 15.2199 15.2261 15.5376 15.5450 15.6782 15.7185 15.9096 15.9178 16.0122 16.0406 16.3053 16.3646 16.5756 16.6140 16.9291 16.9489 17.1827 17.2395 17.4092 17.4433 17.5247 17.5406 17.6658 17.7098 17.7722 17.8462 17.9418 17.9769 18.3491 18.3831 18.5155 18.5581 19.0789 19.1106 19.2958 19.3309 19.7297 19.7729 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 0.6432 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4486 ( 6133 PWs) bands (ev): -61.8019 -61.8019 -61.7936 -61.7936 -61.7936 -61.7936 -50.8005 -50.8005 -50.7928 -50.7928 -50.7920 -50.7920 -31.4326 -31.4325 -31.4305 -31.4304 -31.4072 -31.4072 -30.2099 -30.2098 -30.2010 -30.2010 -30.1593 -30.1593 -30.1296 -30.1295 -30.1238 -30.1238 -30.1211 -30.1211 -23.7046 -23.7044 -23.7004 -23.6996 -23.6680 -23.6680 -15.1181 -15.1169 -15.0504 -15.0472 -15.0275 -15.0250 -15.0096 -15.0084 -14.9727 -14.9678 -14.9076 -14.9057 6.7705 6.7733 8.4957 8.5541 8.6416 8.7036 11.6109 11.6825 11.7863 11.8753 12.5043 12.5168 12.7667 12.8018 12.8830 12.9429 13.1517 13.2546 13.6110 13.6829 13.8974 13.9253 13.9580 13.9686 14.5679 14.5830 14.6409 14.7039 14.9442 15.0080 15.0474 15.0952 15.3761 15.3822 15.4419 15.5057 15.7442 15.7620 16.0863 16.1109 16.2249 16.2883 16.4174 16.4559 16.7728 16.7927 17.3069 17.3484 17.5013 17.5130 17.5430 17.6027 17.7433 17.7628 17.9694 18.0688 18.1036 18.1671 18.3988 18.4888 18.5319 18.5831 18.8171 18.8522 19.0364 19.1049 19.4187 19.5015 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 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.6729 ( 6113 PWs) bands (ev): -61.8017 -61.8017 -61.7935 -61.7935 -61.7935 -61.7935 -50.7996 -50.7996 -50.7918 -50.7918 -50.7910 -50.7910 -31.4332 -31.4331 -31.4313 -31.4312 -31.4078 -31.4078 -30.2097 -30.2096 -30.2010 -30.2010 -30.1590 -30.1590 -30.1323 -30.1322 -30.1261 -30.1260 -30.1231 -30.1231 -23.7094 -23.7092 -23.7044 -23.7039 -23.6738 -23.6738 -15.1272 -15.1263 -15.0601 -15.0587 -15.0481 -15.0477 -15.0354 -15.0314 -14.9867 -14.9815 -14.9039 -14.9024 7.6594 7.6633 8.5922 8.5981 8.8383 8.8438 11.3067 11.3111 11.7615 11.7651 12.4036 12.4559 12.5421 12.5908 13.0741 13.2352 13.3520 13.3941 13.6783 13.7356 13.7779 13.8337 13.8899 13.9212 14.5247 14.6519 14.7103 14.7293 14.9245 15.0274 15.0628 15.1204 15.1439 15.1476 15.3549 15.4053 15.5081 15.5140 16.1795 16.1918 16.2706 16.3014 16.3603 16.3738 16.5453 16.5667 17.1019 17.1090 17.2716 17.2941 17.3279 17.3398 17.7149 17.7237 18.1546 18.2396 18.2723 18.3679 18.5753 18.6949 18.7227 18.8172 18.9381 18.9900 19.0761 19.1442 19.4546 19.5078 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 0.9985 0.9975 0.0026 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 0.2309-0.8973 ( 6120 PWs) bands (ev): -61.8016 -61.8016 -61.7934 -61.7934 -61.7934 -61.7934 -50.7992 -50.7992 -50.7914 -50.7914 -50.7906 -50.7906 -31.4334 -31.4334 -31.4316 -31.4316 -31.4081 -31.4081 -30.2096 -30.2096 -30.2011 -30.2010 -30.1589 -30.1589 -30.1333 -30.1333 -30.1270 -30.1270 -30.1239 -30.1239 -23.7113 -23.7113 -23.7059 -23.7059 -23.6762 -23.6762 -15.1322 -15.1315 -15.0705 -15.0702 -15.0599 -15.0597 -15.0363 -15.0314 -14.9913 -14.9858 -14.9023 -14.9009 8.5074 8.5092 8.5705 8.5727 8.6148 8.6160 10.7871 10.7914 11.5627 11.5632 12.5478 12.5688 12.6647 12.6892 13.1466 13.1551 13.4022 13.4465 13.7512 13.7873 13.9375 13.9493 14.0563 14.0769 14.4759 14.5014 14.7118 14.7334 14.9868 14.9872 15.0331 15.0528 15.0635 15.0919 15.3925 15.4196 15.5296 15.5624 16.2373 16.2461 16.3367 16.3454 16.3562 16.3610 16.4768 16.4975 16.9344 16.9367 17.1053 17.1107 17.1309 17.1346 17.7068 17.7194 18.0789 18.1588 18.2534 18.3412 18.7004 18.7933 18.8280 18.9078 19.1246 19.1538 19.2609 19.2982 19.6810 19.6999 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 0.9981 0.9972 0.9878 0.9842 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 6085 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7938 -61.7938 -61.7938 -50.8000 -50.8000 -50.7960 -50.7959 -50.7934 -50.7934 -31.4315 -31.4315 -31.4295 -31.4294 -31.4062 -31.4062 -30.2097 -30.2097 -30.2014 -30.2014 -30.1598 -30.1598 -30.1260 -30.1260 -30.1205 -30.1205 -30.1181 -30.1181 -23.6969 -23.6968 -23.6862 -23.6861 -23.6685 -23.6685 -15.0973 -15.0939 -15.0432 -15.0334 -14.9849 -14.9807 -14.9743 -14.9743 -14.9575 -14.9461 -14.9321 -14.9229 6.5668 6.5778 7.4586 7.5023 8.2760 8.3217 10.6532 10.6697 11.5827 11.5974 12.1527 12.1821 13.0555 13.1331 13.5895 13.6237 13.9348 13.9525 14.0479 14.1169 14.1203 14.1517 14.4088 14.4337 14.7294 14.7602 14.8094 14.8448 15.2250 15.2479 15.2813 15.2985 15.6199 15.6625 15.9390 15.9561 16.0611 16.0644 16.1516 16.1589 16.2555 16.2705 16.4262 16.4294 16.6072 16.6161 17.1051 17.1152 17.1636 17.1725 17.4733 17.4752 17.5702 17.5993 17.8955 17.9101 17.9469 17.9759 18.4527 18.4691 18.6995 18.7142 19.5750 19.5821 19.6955 19.7119 19.7586 19.7775 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 0.9982 0.9961 0.8801 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2243 ( 6091 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7938 -61.7937 -61.7937 -50.7997 -50.7997 -50.7956 -50.7956 -50.7930 -50.7930 -31.4318 -31.4317 -31.4297 -31.4297 -31.4066 -31.4065 -30.2097 -30.2095 -30.2013 -30.2013 -30.1599 -30.1598 -30.1269 -30.1269 -30.1216 -30.1215 -30.1190 -30.1189 -23.6991 -23.6986 -23.6884 -23.6879 -23.6707 -23.6706 -15.0984 -15.0948 -15.0439 -15.0342 -14.9927 -14.9905 -14.9858 -14.9841 -14.9671 -14.9512 -14.9364 -14.9262 6.7560 6.7685 7.5989 7.6442 8.3481 8.4003 10.8311 10.8730 11.6678 11.6921 12.2195 12.2493 13.1821 13.2623 13.5116 13.5362 13.5777 13.6041 13.7673 13.8435 14.0446 14.0940 14.4253 14.4744 14.5524 14.5911 14.8654 14.9128 15.0164 15.0351 15.1436 15.1657 15.4125 15.4921 15.7351 15.7451 15.9797 16.0016 16.0557 16.1028 16.3209 16.3870 16.5914 16.6358 16.6606 16.6888 17.1725 17.2131 17.2697 17.3274 17.3789 17.4319 17.7652 17.7983 17.8801 17.9708 17.9950 18.0368 18.3963 18.4060 18.6293 18.6916 19.1678 19.2327 19.4636 19.5751 19.9041 19.9845 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 0.7929 0.1624 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4486 ( 6112 PWs) bands (ev): -61.8018 -61.8018 -61.7937 -61.7937 -61.7936 -61.7936 -50.7987 -50.7987 -50.7946 -50.7946 -50.7920 -50.7920 -31.4324 -31.4322 -31.4304 -31.4304 -31.4074 -31.4074 -30.2097 -30.2094 -30.2010 -30.2010 -30.1598 -30.1597 -30.1293 -30.1293 -30.1243 -30.1242 -30.1209 -30.1208 -23.7041 -23.7034 -23.6932 -23.6925 -23.6758 -23.6757 -15.1033 -15.0999 -15.0500 -15.0439 -15.0198 -15.0190 -15.0080 -14.9999 -14.9847 -14.9641 -14.9377 -14.9292 7.2854 7.3008 7.9726 8.0191 8.5203 8.5742 11.2339 11.2740 11.8476 11.8882 12.3237 12.3351 12.8011 12.8400 12.8654 12.8830 13.5055 13.6118 13.6596 13.8035 13.9754 14.0125 14.2609 14.2882 14.5284 14.5359 14.8048 14.8380 14.8809 14.9008 15.0546 15.1299 15.2842 15.2988 15.3856 15.4438 15.5919 15.6159 16.1473 16.1752 16.2635 16.2835 16.4807 16.5301 16.6709 16.7212 17.1850 17.2109 17.4414 17.4817 17.5824 17.6071 17.6251 17.6481 18.1186 18.1771 18.2385 18.2836 18.4931 18.5353 18.6704 18.7048 18.9686 19.0522 19.2094 19.3734 20.0813 20.2274 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 0.6041 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.6729 ( 6123 PWs) bands (ev): -61.8017 -61.8017 -61.7935 -61.7935 -61.7935 -61.7935 -50.7978 -50.7978 -50.7936 -50.7936 -50.7910 -50.7910 -31.4330 -31.4329 -31.4310 -31.4310 -31.4083 -31.4083 -30.2095 -30.2093 -30.2007 -30.2007 -30.1598 -30.1597 -30.1317 -30.1316 -30.1269 -30.1268 -30.1228 -30.1228 -23.7089 -23.7084 -23.6979 -23.6974 -23.6809 -23.6808 -15.1126 -15.1101 -15.0668 -15.0654 -15.0505 -15.0490 -15.0206 -15.0055 -14.9951 -14.9732 -14.9347 -14.9282 8.0243 8.0410 8.4078 8.4368 8.7000 8.7323 11.3095 11.3215 11.3649 11.3792 12.0261 12.1184 12.6663 12.7341 13.0655 13.1321 13.6657 13.7270 13.7404 13.8353 13.8792 13.9441 14.0157 14.0605 14.6448 14.6501 14.7243 14.7564 14.8911 14.9087 15.0915 15.1020 15.1234 15.1717 15.2556 15.2967 15.3641 15.4449 16.1175 16.1667 16.1837 16.2630 16.3437 16.4191 16.5380 16.5942 16.9975 17.0143 17.3173 17.3230 17.3591 17.3666 17.6030 17.6318 18.2119 18.2689 18.5127 18.6115 18.7241 18.7974 18.8745 18.9397 19.0763 19.2207 19.3133 19.3621 20.0118 20.0781 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 0.0001 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 0.4619-0.8973 ( 6100 PWs) bands (ev): -61.8016 -61.8016 -61.7934 -61.7934 -61.7934 -61.7934 -50.7974 -50.7974 -50.7932 -50.7932 -50.7906 -50.7906 -31.4332 -31.4332 -31.4313 -31.4313 -31.4087 -31.4087 -30.2094 -30.2094 -30.2005 -30.2005 -30.1597 -30.1597 -30.1326 -30.1326 -30.1280 -30.1279 -30.1236 -30.1236 -23.7107 -23.7107 -23.6996 -23.6996 -23.6830 -23.6830 -15.1177 -15.1160 -15.0765 -15.0761 -15.0634 -15.0616 -15.0230 -15.0074 -14.9966 -14.9755 -14.9331 -14.9272 8.5606 8.5609 8.6094 8.6097 8.7283 8.7297 10.8700 10.8831 11.1330 11.1341 11.9430 11.9512 13.0411 13.0451 13.4509 13.4791 13.5515 13.5695 13.7427 13.7459 13.8705 13.9012 13.9797 14.0330 14.5895 14.5928 14.7828 14.7873 14.9362 14.9830 15.0144 15.0521 15.0909 15.1534 15.1710 15.1847 15.3767 15.4245 16.1614 16.1673 16.2655 16.2708 16.2916 16.2985 16.5083 16.5273 16.9023 16.9063 17.1136 17.1156 17.1673 17.1678 17.6249 17.6348 18.2172 18.2748 18.6550 18.7441 18.8619 18.8980 19.1518 19.1589 19.2236 19.2549 19.3947 19.3980 20.0448 20.1019 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 0.9966 0.9960 0.8490 0.8441 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 6093 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7938 -61.7938 -61.7938 -50.8005 -50.8005 -50.7955 -50.7955 -50.7934 -50.7934 -31.4315 -31.4315 -31.4294 -31.4294 -31.4062 -31.4062 -30.2098 -30.2098 -30.2013 -30.2013 -30.1598 -30.1598 -30.1259 -30.1259 -30.1205 -30.1205 -30.1182 -30.1182 -23.6968 -23.6968 -23.6885 -23.6885 -23.6663 -23.6663 -15.0975 -15.0975 -15.0451 -15.0451 -14.9784 -14.9784 -14.9771 -14.9771 -14.9458 -14.9458 -14.9261 -14.9261 6.3758 6.3758 7.9116 7.9116 8.0868 8.0868 10.9046 10.9046 11.3655 11.3655 12.2026 12.2026 13.0752 13.0752 13.5095 13.5095 13.9379 13.9379 13.9911 13.9911 14.2582 14.2582 14.4528 14.4528 14.8111 14.8111 14.8882 14.8882 14.9986 14.9986 15.3375 15.3375 15.6090 15.6090 15.8811 15.8811 16.0869 16.0869 16.1622 16.1622 16.2916 16.2916 16.5494 16.5494 16.6178 16.6178 16.9754 16.9754 17.3202 17.3202 17.5124 17.5124 17.5478 17.5478 17.6868 17.6868 17.9851 17.9851 18.5093 18.5093 18.7036 18.7036 19.5532 19.5532 19.6663 19.6663 19.7237 19.7238 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 0.0001 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 = 0.2000 0.3464 0.2243 ( 6099 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7938 -61.7937 -61.7937 -50.8001 -50.8001 -50.7951 -50.7951 -50.7930 -50.7930 -31.4318 -31.4318 -31.4297 -31.4297 -31.4065 -31.4065 -30.2098 -30.2097 -30.2012 -30.2012 -30.1598 -30.1597 -30.1269 -30.1269 -30.1216 -30.1215 -30.1190 -30.1189 -23.6989 -23.6988 -23.6905 -23.6902 -23.6685 -23.6684 -15.0991 -15.0984 -15.0449 -15.0445 -14.9902 -14.9886 -14.9880 -14.9874 -14.9541 -14.9535 -14.9280 -14.9278 6.5710 6.5750 8.0291 8.0314 8.1726 8.1812 11.0901 11.0966 11.4358 11.4365 12.3260 12.3297 13.1715 13.1824 13.3193 13.3448 13.6931 13.6981 13.7674 13.7683 14.2550 14.2585 14.3275 14.3546 14.6612 14.6797 14.7631 14.7905 14.9088 14.9154 15.2235 15.2329 15.4945 15.5383 15.6072 15.6536 15.8643 15.8938 16.2262 16.3067 16.3744 16.4148 16.5132 16.5653 16.8284 16.8368 16.9284 16.9477 17.4228 17.4578 17.5567 17.5665 17.6994 17.7483 17.7857 17.8252 17.9029 17.9237 18.4518 18.4720 18.5397 18.6055 19.3208 19.3278 19.3926 19.5121 19.9186 19.9512 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 = 0.2000 0.3464 0.4486 ( 6106 PWs) bands (ev): -61.8018 -61.8018 -61.7936 -61.7936 -61.7936 -61.7936 -50.7992 -50.7992 -50.7941 -50.7941 -50.7920 -50.7920 -31.4324 -31.4323 -31.4304 -31.4304 -31.4074 -31.4073 -30.2097 -30.2095 -30.2010 -30.2010 -30.1597 -30.1596 -30.1293 -30.1293 -30.1242 -30.1241 -30.1209 -30.1209 -23.7039 -23.7037 -23.6950 -23.6946 -23.6739 -23.6737 -15.1048 -15.1037 -15.0489 -15.0479 -15.0179 -15.0172 -15.0124 -15.0103 -14.9703 -14.9699 -14.9280 -14.9277 7.1245 7.1322 8.3245 8.3340 8.3841 8.4014 11.4733 11.4740 11.6270 11.6362 12.3483 12.3559 12.8310 12.8396 13.1880 13.1999 13.2712 13.3022 13.6224 13.6587 14.0709 14.0779 14.1210 14.1425 14.6174 14.6421 14.7310 14.7540 14.9246 14.9489 15.0515 15.0729 15.2521 15.2986 15.4833 15.4850 15.5498 15.5704 16.1791 16.1967 16.3007 16.3103 16.4855 16.5107 16.6584 16.7021 17.1902 17.2070 17.5082 17.5287 17.5558 17.5681 17.7065 17.7149 18.0283 18.0764 18.2479 18.2851 18.3950 18.4421 18.6083 18.6230 19.0873 19.0999 19.1860 19.2979 19.9638 20.0422 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 0.5108 0.2326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.6729 ( 6121 PWs) bands (ev): -61.8017 -61.8017 -61.7935 -61.7935 -61.7935 -61.7935 -50.7982 -50.7982 -50.7932 -50.7932 -50.7910 -50.7910 -31.4330 -31.4329 -31.4311 -31.4311 -31.4082 -31.4082 -30.2095 -30.2094 -30.2007 -30.2007 -30.1596 -30.1595 -30.1318 -30.1318 -30.1267 -30.1267 -30.1229 -30.1228 -23.7088 -23.7087 -23.6994 -23.6991 -23.6792 -23.6791 -15.1147 -15.1139 -15.0657 -15.0644 -15.0489 -15.0484 -15.0221 -15.0208 -14.9811 -14.9811 -14.9252 -14.9250 7.9156 7.9261 8.5172 8.5182 8.7201 8.7212 11.2729 11.3039 11.5258 11.5511 11.8875 11.9138 12.9599 13.0034 13.1113 13.1343 13.4603 13.4962 13.7436 13.7826 13.8768 13.8825 13.9905 13.9988 14.6100 14.6639 14.7909 14.8763 14.9335 14.9535 15.0114 15.0333 15.1324 15.1613 15.2477 15.3046 15.4047 15.4117 16.1377 16.1637 16.2470 16.2584 16.4280 16.4314 16.5153 16.5447 17.0338 17.0350 17.3063 17.3149 17.3422 17.3443 17.6304 17.6324 18.2535 18.2618 18.4906 18.5145 18.6365 18.6788 18.8567 18.9234 19.1325 19.1486 19.2818 19.3534 19.8509 19.9026 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 0.0002 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 = 0.2000 0.3464-0.8973 ( 6126 PWs) bands (ev): -61.8016 -61.8016 -61.7934 -61.7934 -61.7934 -61.7934 -50.7978 -50.7978 -50.7928 -50.7928 -50.7906 -50.7906 -31.4332 -31.4332 -31.4314 -31.4314 -31.4086 -31.4086 -30.2094 -30.2094 -30.2006 -30.2006 -30.1595 -30.1595 -30.1328 -30.1328 -30.1277 -30.1277 -30.1236 -30.1236 -23.7108 -23.7108 -23.7012 -23.7012 -23.6814 -23.6814 -15.1199 -15.1199 -15.0750 -15.0750 -15.0617 -15.0617 -15.0227 -15.0227 -14.9840 -14.9840 -14.9236 -14.9236 8.5668 8.5668 8.5944 8.5944 8.6946 8.6946 10.8631 10.8631 11.2035 11.2035 12.0649 12.0649 12.9032 12.9032 13.4802 13.4802 13.5625 13.5625 13.7689 13.7689 13.8813 13.8813 13.9878 13.9878 14.5590 14.5590 14.8606 14.8606 14.9188 14.9188 14.9832 14.9832 15.1046 15.1046 15.2671 15.2671 15.3925 15.3925 16.1573 16.1573 16.2928 16.2928 16.3581 16.3581 16.5068 16.5068 16.9154 16.9154 17.1188 17.1188 17.1536 17.1536 17.6187 17.6187 18.2419 18.2419 18.5655 18.5655 18.8994 18.8994 19.0628 19.0628 19.2255 19.2255 19.4223 19.4223 19.9471 19.9472 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 0.9950 0.9950 0.9386 0.9386 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 6080 PWs) bands (ev): -61.8020 -61.8020 -61.7938 -61.7938 -61.7938 -61.7938 -50.7990 -50.7990 -50.7971 -50.7971 -50.7933 -50.7933 -31.4314 -31.4314 -31.4295 -31.4295 -31.4061 -31.4061 -30.2095 -30.2095 -30.2016 -30.2016 -30.1599 -30.1599 -30.1260 -30.1260 -30.1204 -30.1204 -30.1181 -30.1181 -23.6963 -23.6963 -23.6817 -23.6817 -23.6736 -23.6736 -15.0870 -15.0870 -15.0361 -15.0361 -14.9939 -14.9939 -14.9643 -14.9643 -14.9550 -14.9550 -14.9344 -14.9344 7.0501 7.0501 7.2251 7.2251 7.8704 7.8704 10.9372 10.9372 11.6423 11.6423 11.7259 11.7259 13.3396 13.3396 13.5449 13.5449 14.0849 14.0849 14.2006 14.2006 14.2858 14.2858 14.4565 14.4565 14.5962 14.5962 14.9573 14.9573 15.2570 15.2570 15.3924 15.3924 15.4530 15.4530 15.6267 15.6267 16.0951 16.0951 16.2112 16.2112 16.2550 16.2550 16.5683 16.5683 16.7867 16.7867 16.9276 16.9276 17.0644 17.0644 17.2519 17.2519 17.6755 17.6755 17.8730 17.8730 18.0970 18.0970 18.1144 18.1144 18.9450 18.9450 19.6615 19.6615 19.7245 19.7245 19.7957 19.7957 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 1.0000 1.0000 0.9999 0.9999 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2243 ( 6094 PWs) bands (ev): -61.8019 -61.8019 -61.7938 -61.7938 -61.7938 -61.7937 -50.7986 -50.7986 -50.7967 -50.7967 -50.7930 -50.7930 -31.4317 -31.4316 -31.4298 -31.4298 -31.4065 -31.4065 -30.2095 -30.2094 -30.2014 -30.2014 -30.1600 -30.1598 -30.1270 -30.1269 -30.1216 -30.1216 -30.1189 -30.1189 -23.6985 -23.6982 -23.6838 -23.6835 -23.6756 -23.6756 -15.0881 -15.0872 -15.0400 -15.0399 -14.9999 -14.9989 -14.9730 -14.9727 -14.9641 -14.9632 -14.9396 -14.9396 7.2173 7.2285 7.3718 7.3804 7.9762 7.9958 11.0856 11.1128 11.7325 11.7351 11.7812 11.8064 13.3800 13.4263 13.5311 13.5378 13.8004 13.8699 13.9164 13.9192 13.9465 13.9548 14.3380 14.3543 14.6425 14.6615 14.9596 14.9638 15.0943 15.1226 15.2286 15.2337 15.3231 15.3344 15.4530 15.4595 15.8572 15.8607 16.3037 16.3084 16.4818 16.4900 16.5784 16.6243 16.7203 16.7713 17.0936 17.1974 17.2291 17.2388 17.2943 17.3058 17.7479 17.7631 17.8362 17.8930 18.0919 18.1174 18.1761 18.1861 18.7117 18.7739 19.3518 19.3932 19.5568 19.6389 19.9930 20.0032 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 0.9992 0.3810 0.0563 0.0285 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 = 0.2000 0.5774 0.4486 ( 6102 PWs) bands (ev): -61.8018 -61.8018 -61.7936 -61.7936 -61.7936 -61.7936 -50.7976 -50.7976 -50.7957 -50.7957 -50.7920 -50.7920 -31.4323 -31.4322 -31.4304 -31.4303 -31.4075 -31.4075 -30.2095 -30.2093 -30.2010 -30.2010 -30.1600 -30.1598 -30.1292 -30.1292 -30.1244 -30.1243 -30.1208 -30.1208 -23.7037 -23.7034 -23.6886 -23.6883 -23.6804 -23.6803 -15.0925 -15.0912 -15.0545 -15.0543 -15.0230 -15.0226 -14.9922 -14.9894 -14.9744 -14.9741 -14.9463 -14.9458 7.6808 7.7006 7.7782 7.7973 8.2624 8.2945 11.3775 11.3993 11.8280 11.8376 11.8672 11.9039 13.0548 13.0799 13.1289 13.1624 13.4730 13.5392 13.7728 13.7753 13.8307 13.8503 14.1733 14.1744 14.7107 14.7435 14.8967 14.9103 14.9614 14.9689 15.1040 15.1317 15.2251 15.2459 15.2834 15.3104 15.4874 15.4951 16.1912 16.2152 16.3203 16.3229 16.5438 16.5641 16.6709 16.7266 17.1334 17.1749 17.4885 17.5440 17.5444 17.5782 17.6223 17.6313 18.0945 18.1295 18.1724 18.2527 18.3897 18.4278 18.7599 18.7960 19.0682 19.1276 19.2861 19.4250 20.2802 20.3007 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 0.9854 0.7617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.6729 ( 6121 PWs) bands (ev): -61.8017 -61.8017 -61.7935 -61.7935 -61.7935 -61.7935 -50.7966 -50.7966 -50.7947 -50.7947 -50.7911 -50.7911 -31.4329 -31.4328 -31.4310 -31.4310 -31.4085 -31.4084 -30.2094 -30.2093 -30.2006 -30.2006 -30.1600 -30.1599 -30.1315 -30.1314 -30.1271 -30.1271 -30.1227 -30.1227 -23.7088 -23.7086 -23.6934 -23.6931 -23.6852 -23.6852 -15.1019 -15.1009 -15.0751 -15.0747 -15.0517 -15.0517 -15.0070 -15.0051 -14.9757 -14.9754 -14.9468 -14.9464 8.2695 8.2784 8.3166 8.3310 8.5834 8.6130 11.2961 11.3026 11.4077 11.4196 11.6729 11.6999 13.0590 13.1180 13.1322 13.1732 13.5871 13.6299 13.7585 13.7900 13.8450 13.8776 13.9538 13.9784 14.7128 14.7289 14.8341 14.8442 14.9167 14.9227 15.0510 15.1133 15.1398 15.1514 15.2063 15.2792 15.3375 15.3484 16.0829 16.1248 16.1798 16.1898 16.4361 16.4361 16.5482 16.5965 16.9958 17.0100 17.3374 17.3421 17.3448 17.3582 17.5642 17.5771 18.3038 18.3157 18.5751 18.6617 18.7550 18.7762 18.9409 18.9439 19.1332 19.1737 19.2171 19.3702 20.1583 20.2078 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 = 0.2000 0.5774-0.8973 ( 6106 PWs) bands (ev): -61.8016 -61.8016 -61.7935 -61.7935 -61.7934 -61.7934 -50.7962 -50.7962 -50.7943 -50.7943 -50.7907 -50.7907 -31.4331 -31.4331 -31.4312 -31.4312 -31.4088 -31.4088 -30.2093 -30.2093 -30.2004 -30.2004 -30.1599 -30.1599 -30.1324 -30.1324 -30.1282 -30.1282 -30.1235 -30.1235 -23.7108 -23.7108 -23.6952 -23.6952 -23.6872 -23.6872 -15.1072 -15.1072 -15.0846 -15.0846 -15.0640 -15.0640 -15.0106 -15.0106 -14.9750 -14.9750 -14.9458 -14.9458 8.5761 8.5761 8.6140 8.6140 8.7669 8.7669 11.0135 11.0135 11.0823 11.0823 11.5888 11.5888 13.2694 13.2694 13.4216 13.4216 13.5813 13.5813 13.7480 13.7480 13.8920 13.8920 13.9456 13.9456 14.7026 14.7026 14.8205 14.8205 14.9337 14.9337 15.0324 15.0324 15.0547 15.0547 15.2216 15.2216 15.2915 15.2915 16.1205 16.1205 16.2146 16.2146 16.3508 16.3508 16.5155 16.5155 16.9185 16.9185 17.1308 17.1308 17.1622 17.1622 17.5669 17.5669 18.3773 18.3773 18.8842 18.8842 18.9949 18.9949 19.0407 19.0407 19.2356 19.2356 19.3084 19.3084 20.1234 20.1234 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 0.9879 0.9879 0.8906 0.8906 0.0000 0.0000 0.0000 0.0000 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 17.1908 ev ! total energy = -1087.08268308 Ry Harris-Foulkes estimate = -1087.08267943 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -396.30632604 Ry hartree contribution = 247.99129158 Ry xc contribution = -216.13591449 Ry ewald contribution = -722.63127125 Ry smearing contrib. (-TS) = -0.00046289 Ry convergence has been achieved in 16 iterations Writing output data file TaMnSi.save init_run : 14.98s CPU 21.72s WALL ( 1 calls) electrons : 622.26s CPU 635.83s WALL ( 1 calls) Called by init_run: wfcinit : 8.67s CPU 9.93s WALL ( 1 calls) potinit : 0.81s CPU 2.14s WALL ( 1 calls) Called by electrons: c_bands : 483.02s CPU 492.62s WALL ( 16 calls) sum_band : 109.79s CPU 111.18s WALL ( 16 calls) v_of_rho : 0.90s CPU 1.75s WALL ( 17 calls) v_h : 0.07s CPU 0.08s WALL ( 17 calls) v_xc : 0.82s CPU 1.31s WALL ( 17 calls) newd : 28.77s CPU 29.02s WALL ( 17 calls) mix_rho : 0.72s CPU 1.55s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.67s WALL ( 825 calls) cegterg : 470.35s CPU 479.74s WALL ( 400 calls) Called by sum_band: sum_band:bec : 8.08s CPU 8.22s WALL ( 400 calls) addusdens : 12.62s CPU 12.66s WALL ( 16 calls) Called by *egterg: h_psi : 206.77s CPU 210.41s WALL ( 1742 calls) s_psi : 34.87s CPU 34.95s WALL ( 1742 calls) g_psi : 0.28s CPU 0.31s WALL ( 1317 calls) cdiaghg : 159.24s CPU 160.07s WALL ( 1717 calls) cegterg:over : 35.38s CPU 35.27s WALL ( 1317 calls) cegterg:upda : 9.84s CPU 9.91s WALL ( 1317 calls) cegterg:last : 4.71s CPU 4.75s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 145.46s CPU 147.24s WALL ( 1742 calls) h_psi:vnl : 61.00s CPU 62.71s WALL ( 1742 calls) add_vuspsi : 25.64s CPU 26.53s WALL ( 1742 calls) General routines calbec : 47.96s CPU 48.90s WALL ( 2142 calls) fft : 2.10s CPU 3.02s WALL ( 511 calls) ffts : 0.06s CPU 0.11s WALL ( 132 calls) fftw : 144.40s CPU 146.50s WALL ( 604952 calls) interpolate : 0.53s CPU 0.62s WALL ( 132 calls) Parallel routines fft_scatter : 91.61s CPU 92.23s WALL ( 605595 calls) PWSCF : 10m51.11s CPU 11m45.35s WALL This run was terminated on: 0:26:16 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=