Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:51 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 19 2190 2190 346 Max 67 67 20 2193 2193 350 Sum 2399 2399 695 78883 78883 12513 bravais-lattice index = 14 lattice parameter (alat) = 10.2319 a.u. unit-cell volume = 816.6657 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.231932 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.281353 celldm(5)= -0.281353 celldm(6)= -0.437294 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.437294 0.899318 0.000000 ) a(3) = ( -0.281353 -0.449659 0.847731 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.486251 0.589810 ) b(2) = ( 0.000000 1.111953 0.589810 ) b(3) = ( 0.000000 0.000000 1.179620 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.7186472 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4496592 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.7186472 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4496592 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2359240), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4718480), wk = 0.0160000 k( 4) = ( 0.0000000 0.2223906 0.1179620), wk = 0.0320000 k( 5) = ( 0.0000000 0.2223906 0.3538860), wk = 0.0320000 k( 6) = ( 0.0000000 0.2223906 0.5898100), wk = 0.0160000 k( 7) = ( 0.0000000 0.4447813 0.2359240), wk = 0.0320000 k( 8) = ( 0.0000000 0.4447813 0.4718480), wk = 0.0320000 k( 9) = ( 0.0000000 0.4447813 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0972502 0.1179620), wk = 0.0320000 k( 11) = ( 0.2000000 0.0972502 0.3538860), wk = 0.0320000 k( 12) = ( 0.2000000 0.0972502 0.5898100), wk = 0.0160000 k( 13) = ( 0.2000000 0.3196408 0.2359240), wk = 0.0320000 k( 14) = ( 0.2000000 0.3196408 0.4718480), wk = 0.0320000 k( 15) = ( 0.2000000 0.3196408 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5420315 0.3538860), wk = 0.0320000 k( 17) = ( 0.2000000 0.5420315 0.5898100), wk = 0.0160000 k( 18) = ( 0.2000000 0.5420315 -0.1179620), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3475311 -0.1179620), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3475311 0.3538860), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3475311 -0.5898100), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1251405 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1251405 0.2359240), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1251405 0.4718480), wk = 0.0320000 k( 25) = ( 0.4000000 0.1945004 0.2359240), wk = 0.0320000 k( 26) = ( 0.4000000 0.1945004 0.4718480), wk = 0.0320000 k( 27) = ( 0.4000000 0.1945004 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4168910 0.3538860), wk = 0.0320000 k( 29) = ( 0.4000000 0.4168910 0.5898100), wk = 0.0160000 k( 30) = ( 0.4000000 0.4168910 -0.1179620), wk = 0.0320000 k( 31) = ( 0.4000000 0.6392817 0.4718480), wk = 0.0320000 k( 32) = ( 0.4000000 0.6392817 0.9436960), wk = 0.0320000 k( 33) = ( 0.4000000 0.6392817 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2502809 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2502809 0.2359240), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2502809 0.4718480), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0278903 0.1179620), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0278903 0.3538860), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0278903 0.5898100), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 78883 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 562, 58) NL pseudopotentials 0.87 Mb ( 281, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2193) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 562, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99483, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.8 secs total energy = -418.98616469 Ry Harris-Foulkes estimate = -422.70743332 Ry estimated scf accuracy < 4.42474474 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.3 secs total energy = -417.56893663 Ry Harris-Foulkes estimate = -434.62065935 Ry estimated scf accuracy < 69.36970336 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-03, avg # of iterations = 3.6 total cpu time spent up to now is 39.3 secs total energy = -422.05319977 Ry Harris-Foulkes estimate = -422.14247781 Ry estimated scf accuracy < 0.42580028 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.3 secs total energy = -422.11743883 Ry Harris-Foulkes estimate = -422.12280256 Ry estimated scf accuracy < 0.01497053 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 5.7 total cpu time spent up to now is 60.3 secs total energy = -422.12320126 Ry Harris-Foulkes estimate = -422.12595357 Ry estimated scf accuracy < 0.01268323 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.3 total cpu time spent up to now is 67.4 secs total energy = -422.12378402 Ry Harris-Foulkes estimate = -422.12402852 Ry estimated scf accuracy < 0.00132235 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 4.3 total cpu time spent up to now is 77.5 secs total energy = -422.12410087 Ry Harris-Foulkes estimate = -422.12424314 Ry estimated scf accuracy < 0.00082954 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 1.8 total cpu time spent up to now is 85.0 secs total energy = -422.12416826 Ry Harris-Foulkes estimate = -422.12416964 Ry estimated scf accuracy < 0.00000428 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-09, avg # of iterations = 5.6 total cpu time spent up to now is 98.9 secs total energy = -422.12417731 Ry Harris-Foulkes estimate = -422.12418681 Ry estimated scf accuracy < 0.00007266 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-09, avg # of iterations = 4.0 total cpu time spent up to now is 109.2 secs total energy = -422.12418057 Ry Harris-Foulkes estimate = -422.12418116 Ry estimated scf accuracy < 0.00000157 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 3.9 total cpu time spent up to now is 119.1 secs total energy = -422.12418078 Ry Harris-Foulkes estimate = -422.12418145 Ry estimated scf accuracy < 0.00000492 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.9 total cpu time spent up to now is 127.6 secs total energy = -422.12418104 Ry Harris-Foulkes estimate = -422.12418105 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 3.6 total cpu time spent up to now is 136.6 secs total energy = -422.12418106 Ry Harris-Foulkes estimate = -422.12418106 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.6 total cpu time spent up to now is 145.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9903 PWs) bands (ev): -59.8679 -59.8679 -59.8556 -59.8556 -31.9722 -31.9722 -31.9266 -31.9266 -31.0392 -31.0392 -30.9606 -30.9606 -30.9437 -30.9437 -30.9395 -30.9395 -1.9020 -1.9020 2.5410 2.5410 3.4050 3.4050 3.4064 3.4064 6.2674 6.2674 6.7311 6.7311 6.9816 6.9816 7.4142 7.4142 7.8110 7.8110 7.8750 7.8750 7.8879 7.8879 8.2110 8.2110 9.4047 9.4047 9.8036 9.8036 10.7339 10.7339 11.0065 11.0065 11.6050 11.6050 11.6376 11.6376 11.7812 11.7812 11.8118 11.8118 12.1927 12.1927 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 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 0.2359 ( 9925 PWs) bands (ev): -59.8705 -59.8705 -59.8547 -59.8547 -31.9719 -31.9719 -31.9271 -31.9271 -31.0387 -31.0387 -30.9612 -30.9612 -30.9435 -30.9435 -30.9399 -30.9399 -1.6259 -1.6259 2.1142 2.1142 2.7155 2.7155 3.4117 3.4117 6.3821 6.3821 6.7835 6.7835 6.9800 6.9800 7.0871 7.0871 7.4350 7.4350 8.1852 8.1852 8.9975 8.9975 9.0956 9.0956 9.2015 9.2015 9.5808 9.5808 10.9367 10.9367 11.5020 11.5020 11.5883 11.5883 11.6093 11.6093 11.7078 11.7078 12.1065 12.1065 12.4392 12.4392 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 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 0.4718 ( 9864 PWs) bands (ev): -59.8685 -59.8685 -59.8522 -59.8522 -31.9714 -31.9714 -31.9269 -31.9269 -31.0382 -31.0382 -30.9612 -30.9612 -30.9427 -30.9427 -30.9395 -30.9395 -0.8767 -0.8767 0.8330 0.8330 2.1746 2.1746 3.4190 3.4190 6.3263 6.3263 6.8145 6.8145 7.0952 7.0952 7.3102 7.3102 8.1586 8.1586 8.3098 8.3098 8.6001 8.6001 9.0202 9.0202 9.8513 9.8513 10.0086 10.0086 10.9374 10.9374 11.3013 11.3013 11.4736 11.4736 11.6226 11.6226 12.2800 12.2800 12.7667 12.7667 12.8636 12.8636 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 0.6753 0.6753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2224 0.1180 ( 9887 PWs) bands (ev): -59.8680 -59.8680 -59.8543 -59.8543 -31.9668 -31.9668 -31.9306 -31.9306 -31.0297 -31.0297 -30.9593 -30.9593 -30.9498 -30.9498 -30.9451 -30.9451 -1.5829 -1.5829 2.1675 2.1675 2.8316 2.8316 3.0913 3.0913 5.9554 5.9554 6.0637 6.0637 7.0136 7.0136 7.7341 7.7341 8.1123 8.1123 8.4644 8.4644 8.7177 8.7177 9.2403 9.2403 9.3636 9.3636 9.8429 9.8429 11.0332 11.0332 11.0995 11.0995 11.4016 11.4016 11.4382 11.4382 12.0659 12.0659 12.0911 12.0911 12.4518 12.4518 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 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2224 0.3539 ( 9870 PWs) bands (ev): -59.8674 -59.8674 -59.8536 -59.8536 -31.9665 -31.9665 -31.9306 -31.9306 -31.0295 -31.0295 -30.9594 -30.9594 -30.9498 -30.9498 -30.9446 -30.9446 -1.0502 -1.0502 1.6008 1.6008 1.8492 1.8492 3.0275 3.0275 5.9097 5.9097 6.7989 6.7989 6.9263 6.9263 8.1320 8.1320 8.2626 8.2626 8.3525 8.3525 8.5515 8.5515 9.5946 9.5946 9.7534 9.7534 10.0149 10.0149 10.8899 10.8899 11.3048 11.3048 11.5720 11.5720 11.7208 11.7208 12.1629 12.1629 12.2483 12.2483 12.6973 12.6973 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 0.6161 0.6161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2224 0.5898 ( 9863 PWs) bands (ev): -59.8672 -59.8672 -59.8533 -59.8533 -31.9664 -31.9664 -31.9307 -31.9307 -31.0294 -31.0294 -30.9596 -30.9596 -30.9497 -30.9497 -30.9442 -30.9442 -0.3698 -0.3698 0.6875 0.6875 1.5009 1.5009 2.9970 2.9970 6.2453 6.2453 6.6650 6.6650 7.3495 7.3495 8.1146 8.1146 8.3147 8.3147 8.6196 8.6196 8.9264 8.9264 9.1421 9.1421 9.6503 9.6503 10.0946 10.0946 10.7360 10.7360 11.1210 11.1210 11.6311 11.6311 11.8499 11.8499 11.9323 11.9323 12.2861 12.2861 12.9203 12.9203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4448 0.2359 ( 9875 PWs) bands (ev): -59.8634 -59.8634 -59.8581 -59.8581 -31.9545 -31.9545 -31.9407 -31.9407 -31.0061 -31.0061 -30.9755 -30.9755 -30.9548 -30.9548 -30.9494 -30.9494 -0.6537 -0.6537 0.7646 0.7646 2.4883 2.4883 2.6377 2.6377 5.5226 5.5226 5.5826 5.5826 7.6048 7.6048 8.3547 8.3547 8.4584 8.4584 9.1359 9.1359 9.3983 9.3983 9.5398 9.5398 10.1030 10.1030 10.4384 10.4384 11.0040 11.0040 11.1311 11.1311 11.2857 11.2857 11.4561 11.4561 12.0961 12.0961 12.3591 12.3591 12.6191 12.6191 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 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4448 0.4718 ( 9866 PWs) bands (ev): -59.8628 -59.8628 -59.8579 -59.8579 -31.9544 -31.9544 -31.9408 -31.9408 -31.0060 -31.0060 -30.9755 -30.9755 -30.9550 -30.9550 -30.9490 -30.9490 0.0542 0.0542 0.2870 0.2870 1.6534 1.6534 2.6153 2.6153 5.5711 5.5711 6.6244 6.6244 7.4386 7.4386 8.0983 8.0983 8.5594 8.5594 8.9378 8.9378 9.4853 9.4853 9.6738 9.6738 10.1003 10.1003 10.1846 10.1846 10.7250 10.7250 11.0832 11.0832 11.5138 11.5138 11.7916 11.7916 12.1187 12.1187 12.2332 12.2332 12.9748 12.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4448-0.0000 ( 9865 PWs) bands (ev): -59.8631 -59.8631 -59.8576 -59.8576 -31.9546 -31.9546 -31.9406 -31.9406 -31.0060 -31.0060 -30.9755 -30.9755 -30.9545 -30.9545 -30.9495 -30.9495 -0.9184 -0.9184 1.3391 1.3391 2.2423 2.2423 2.5719 2.5719 5.5703 5.5703 6.6807 6.6807 6.8891 6.8891 7.3832 7.3832 9.1372 9.1372 9.2732 9.2732 9.3810 9.3810 9.5039 9.5039 9.6219 9.6219 10.4029 10.4029 10.7482 10.7482 11.0012 11.0012 11.3119 11.3119 11.4425 11.4425 12.1639 12.1639 12.3448 12.3448 12.6759 12.6759 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 0.4886 0.4886 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0973 0.1180 ( 9887 PWs) bands (ev): -59.8680 -59.8680 -59.8543 -59.8543 -31.9668 -31.9668 -31.9306 -31.9306 -31.0297 -31.0297 -30.9593 -30.9593 -30.9498 -30.9498 -30.9451 -30.9451 -1.5829 -1.5829 2.1675 2.1675 2.8316 2.8316 3.0913 3.0913 5.9554 5.9554 6.0637 6.0637 7.0136 7.0136 7.7341 7.7341 8.1123 8.1123 8.4644 8.4644 8.7177 8.7177 9.2403 9.2403 9.3636 9.3636 9.8429 9.8429 11.0332 11.0332 11.0995 11.0995 11.4016 11.4016 11.4382 11.4382 12.0659 12.0659 12.0911 12.0911 12.4518 12.4518 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 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0973 0.3539 ( 9870 PWs) bands (ev): -59.8674 -59.8674 -59.8536 -59.8536 -31.9665 -31.9665 -31.9306 -31.9306 -31.0295 -31.0295 -30.9594 -30.9594 -30.9498 -30.9498 -30.9446 -30.9446 -1.0502 -1.0502 1.6008 1.6008 1.8492 1.8492 3.0275 3.0275 5.9097 5.9097 6.7989 6.7989 6.9263 6.9263 8.1320 8.1320 8.2626 8.2626 8.3525 8.3525 8.5515 8.5515 9.5946 9.5946 9.7534 9.7534 10.0149 10.0149 10.8899 10.8899 11.3048 11.3048 11.5720 11.5720 11.7208 11.7208 12.1629 12.1629 12.2483 12.2483 12.6973 12.6973 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 0.6161 0.6161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0973 0.5898 ( 9863 PWs) bands (ev): -59.8672 -59.8672 -59.8533 -59.8533 -31.9664 -31.9664 -31.9307 -31.9307 -31.0294 -31.0294 -30.9596 -30.9596 -30.9497 -30.9497 -30.9442 -30.9442 -0.3698 -0.3698 0.6875 0.6875 1.5009 1.5009 2.9970 2.9970 6.2453 6.2453 6.6650 6.6650 7.3495 7.3495 8.1146 8.1146 8.3147 8.3147 8.6196 8.6196 8.9264 8.9264 9.1421 9.1421 9.6503 9.6503 10.0946 10.0946 10.7360 10.7360 11.1210 11.1210 11.6311 11.6311 11.8499 11.8499 11.9323 11.9323 12.2861 12.2861 12.9203 12.9203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3196 0.2359 ( 9865 PWs) bands (ev): -59.8631 -59.8631 -59.8576 -59.8576 -31.9546 -31.9546 -31.9406 -31.9406 -31.0060 -31.0060 -30.9755 -30.9755 -30.9545 -30.9545 -30.9495 -30.9495 -0.9184 -0.9184 1.3391 1.3391 2.2423 2.2423 2.5719 2.5719 5.5703 5.5703 6.6807 6.6807 6.8891 6.8891 7.3832 7.3832 9.1372 9.1372 9.2732 9.2732 9.3810 9.3810 9.5039 9.5039 9.6219 9.6219 10.4029 10.4029 10.7482 10.7482 11.0012 11.0012 11.3119 11.3119 11.4425 11.4425 12.1639 12.1639 12.3448 12.3448 12.6759 12.6759 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 0.4886 0.4886 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3196 0.4718 ( 9854 PWs) bands (ev): -59.8625 -59.8625 -59.8573 -59.8573 -31.9544 -31.9544 -31.9406 -31.9406 -31.0060 -31.0060 -30.9754 -30.9754 -30.9548 -30.9548 -30.9490 -30.9490 -0.2076 -0.2076 0.8501 0.8501 1.4873 1.4873 2.0000 2.0000 6.9820 6.9820 7.1461 7.1461 7.4328 7.4328 8.2250 8.2250 8.5859 8.5859 8.8847 8.8847 9.1048 9.1048 9.1556 9.1556 9.4737 9.4737 10.0945 10.0945 10.5898 10.5898 10.6996 10.6996 11.8065 11.8065 12.0411 12.0411 12.2674 12.2674 12.3091 12.3091 12.5364 12.5364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3196-0.0000 ( 9895 PWs) bands (ev): -59.8645 -59.8645 -59.8588 -59.8588 -31.9548 -31.9548 -31.9407 -31.9407 -31.0063 -31.0063 -30.9758 -30.9758 -30.9545 -30.9545 -30.9498 -30.9498 -1.1849 -1.1849 2.0286 2.0286 2.4130 2.4130 2.4211 2.4211 5.5947 5.5947 6.4852 6.4852 6.8003 6.8003 6.9775 6.9775 8.3015 8.3015 9.4840 9.4840 9.5723 9.5723 9.6539 9.6539 9.8013 9.8013 10.2535 10.2535 10.8098 10.8098 10.8208 10.8208 11.1803 11.1803 11.2173 11.2173 12.0078 12.0078 12.2419 12.2419 12.6797 12.6797 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 0.9999 0.9999 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5420 0.3539 ( 9866 PWs) bands (ev): -59.8628 -59.8628 -59.8579 -59.8579 -31.9544 -31.9544 -31.9408 -31.9408 -31.0060 -31.0060 -30.9755 -30.9755 -30.9550 -30.9550 -30.9490 -30.9490 0.0542 0.0542 0.2870 0.2870 1.6534 1.6534 2.6153 2.6153 5.5711 5.5711 6.6244 6.6244 7.4386 7.4386 8.0983 8.0983 8.5594 8.5594 8.9378 8.9378 9.4853 9.4853 9.6738 9.6738 10.1003 10.1003 10.1846 10.1846 10.7250 10.7250 11.0832 11.0832 11.5138 11.5138 11.7916 11.7916 12.1187 12.1187 12.2332 12.2332 12.9748 12.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5420 0.5898 ( 9854 PWs) bands (ev): -59.8625 -59.8625 -59.8573 -59.8573 -31.9544 -31.9544 -31.9406 -31.9406 -31.0060 -31.0060 -30.9754 -30.9754 -30.9548 -30.9548 -30.9490 -30.9490 -0.2076 -0.2076 0.8501 0.8501 1.4873 1.4873 2.0000 2.0000 6.9820 6.9820 7.1461 7.1461 7.4327 7.4327 8.2250 8.2250 8.5859 8.5859 8.8847 8.8847 9.1048 9.1048 9.1556 9.1556 9.4737 9.4737 10.0945 10.0945 10.5898 10.5898 10.6996 10.6996 11.8065 11.8065 12.0411 12.0411 12.2674 12.2674 12.3091 12.3091 12.5364 12.5364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5420-0.1180 ( 9854 PWs) bands (ev): -59.8627 -59.8627 -59.8571 -59.8571 -31.9541 -31.9541 -31.9409 -31.9409 -31.0056 -31.0056 -30.9756 -30.9756 -30.9553 -30.9553 -30.9486 -30.9486 -0.1963 -0.1963 0.7777 0.7777 1.8746 1.8746 2.3177 2.3177 5.5920 5.5920 6.1106 6.1106 6.8302 6.8302 7.8024 7.8024 7.9826 7.9826 9.2586 9.2586 9.8782 9.8782 10.1510 10.1510 10.2351 10.2351 10.6937 10.6937 10.8097 10.8097 10.9230 10.9230 11.2313 11.2313 11.4037 11.4037 11.8042 11.8042 12.2675 12.2675 13.3511 13.3511 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 0.9972 0.9972 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3475-0.1180 ( 9870 PWs) bands (ev): -59.8674 -59.8674 -59.8536 -59.8536 -31.9665 -31.9665 -31.9306 -31.9306 -31.0295 -31.0295 -30.9594 -30.9594 -30.9498 -30.9498 -30.9446 -30.9446 -1.0502 -1.0502 1.6008 1.6008 1.8492 1.8492 3.0275 3.0275 5.9097 5.9097 6.7989 6.7989 6.9263 6.9263 8.1320 8.1320 8.2626 8.2626 8.3525 8.3525 8.5515 8.5515 9.5946 9.5946 9.7534 9.7534 10.0149 10.0149 10.8899 10.8899 11.3048 11.3048 11.5720 11.5720 11.7208 11.7208 12.1629 12.1629 12.2483 12.2483 12.6973 12.6973 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 0.6161 0.6161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3475 0.3539 ( 9855 PWs) bands (ev): -59.8663 -59.8663 -59.8536 -59.8536 -31.9664 -31.9664 -31.9306 -31.9306 -31.0294 -31.0294 -30.9595 -30.9595 -30.9496 -30.9496 -30.9442 -30.9442 -0.5238 -0.5238 1.1725 1.1725 1.7918 1.7918 2.5972 2.5972 5.5625 5.5625 6.2015 6.2015 6.8549 6.8549 7.1073 7.1073 8.7383 8.7383 8.8879 8.8879 9.6047 9.6047 9.9170 9.9170 10.2654 10.2654 10.3184 10.3184 11.2580 11.2580 11.3196 11.3196 11.4147 11.4147 11.5629 11.5629 11.7253 11.7253 12.6532 12.6532 13.1803 13.1803 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 0.9805 0.9805 0.3522 0.3522 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3475-0.5898 ( 9868 PWs) bands (ev): -59.8672 -59.8672 -59.8537 -59.8537 -31.9663 -31.9663 -31.9308 -31.9308 -31.0293 -31.0293 -30.9599 -30.9599 -30.9498 -30.9498 -30.9440 -30.9440 0.1668 0.1668 0.9667 0.9667 1.0526 1.0526 2.5410 2.5410 5.7539 5.7539 5.9139 5.9139 6.1757 6.1757 7.7903 7.7903 8.4623 8.4623 9.3967 9.3967 9.8493 9.8493 10.0024 10.0024 10.2594 10.2594 10.3388 10.3388 10.9499 10.9499 11.1775 11.1775 11.3732 11.3732 11.5869 11.5869 11.9536 11.9536 12.7547 12.7547 13.3402 13.3402 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 0.9999 0.9999 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1251 0.0000 ( 9925 PWs) bands (ev): -59.8705 -59.8705 -59.8547 -59.8547 -31.9719 -31.9719 -31.9271 -31.9271 -31.0387 -31.0387 -30.9612 -30.9612 -30.9435 -30.9435 -30.9399 -30.9399 -1.6259 -1.6259 2.1142 2.1142 2.7155 2.7155 3.4117 3.4117 6.3821 6.3821 6.7835 6.7835 6.9800 6.9800 7.0871 7.0871 7.4350 7.4350 8.1852 8.1852 8.9975 8.9975 9.0956 9.0956 9.2015 9.2015 9.5808 9.5808 10.9367 10.9367 11.5020 11.5020 11.5883 11.5883 11.6093 11.6093 11.7078 11.7078 12.1065 12.1065 12.4392 12.4392 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 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 = 0.2000-0.1251 0.2359 ( 9855 PWs) bands (ev): -59.8677 -59.8677 -59.8520 -59.8520 -31.9714 -31.9714 -31.9268 -31.9268 -31.0382 -31.0382 -30.9609 -30.9609 -30.9429 -30.9429 -30.9394 -30.9394 -1.3519 -1.3519 1.9451 1.9451 2.4405 2.4405 3.0664 3.0664 5.7415 5.7415 6.0273 6.0273 7.1461 7.1461 8.0555 8.0555 8.2723 8.2723 8.4132 8.4132 8.5610 8.5610 9.1237 9.1237 9.4877 9.4877 9.8834 9.8834 11.3585 11.3585 11.4917 11.4917 11.5013 11.5013 11.5350 11.5350 11.5727 11.5727 12.1844 12.1844 12.8997 12.8997 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 0.0301 0.0301 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 = 0.2000-0.1251 0.4718 ( 9852 PWs) bands (ev): -59.8689 -59.8689 -59.8507 -59.8507 -31.9710 -31.9710 -31.9271 -31.9271 -31.0378 -31.0378 -30.9614 -30.9614 -30.9422 -30.9422 -30.9396 -30.9396 -0.6068 -0.6068 1.0280 1.0280 1.8645 1.8645 3.0556 3.0556 5.4557 5.4557 6.0122 6.0122 6.8275 6.8275 7.8599 7.8599 8.0598 8.0598 9.1042 9.1042 9.3931 9.3931 9.7753 9.7753 9.9150 9.9150 10.0835 10.0835 11.0039 11.0039 11.2501 11.2501 11.4506 11.4506 11.5542 11.5542 12.2884 12.2884 12.5851 12.5851 12.6708 12.6708 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 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1945 0.2359 ( 9875 PWs) bands (ev): -59.8634 -59.8634 -59.8581 -59.8581 -31.9545 -31.9545 -31.9407 -31.9407 -31.0061 -31.0061 -30.9755 -30.9755 -30.9548 -30.9548 -30.9494 -30.9494 -0.6537 -0.6537 0.7646 0.7646 2.4883 2.4883 2.6377 2.6377 5.5226 5.5226 5.5826 5.5826 7.6048 7.6048 8.3547 8.3547 8.4584 8.4584 9.1359 9.1359 9.3983 9.3983 9.5398 9.5398 10.1030 10.1030 10.4384 10.4384 11.0040 11.0040 11.1311 11.1311 11.2857 11.2857 11.4561 11.4561 12.0961 12.0961 12.3591 12.3591 12.6191 12.6191 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 0.8678 0.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1945 0.4718 ( 9866 PWs) bands (ev): -59.8628 -59.8628 -59.8579 -59.8579 -31.9544 -31.9544 -31.9408 -31.9408 -31.0060 -31.0060 -30.9755 -30.9755 -30.9550 -30.9550 -30.9490 -30.9490 0.0542 0.0542 0.2870 0.2870 1.6534 1.6534 2.6153 2.6153 5.5711 5.5711 6.6244 6.6244 7.4386 7.4386 8.0983 8.0983 8.5594 8.5594 8.9378 8.9378 9.4853 9.4853 9.6738 9.6738 10.1003 10.1003 10.1846 10.1846 10.7250 10.7250 11.0832 11.0832 11.5138 11.5138 11.7916 11.7916 12.1187 12.1187 12.2332 12.2332 12.9748 12.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1945-0.0000 ( 9865 PWs) bands (ev): -59.8631 -59.8631 -59.8576 -59.8576 -31.9546 -31.9546 -31.9406 -31.9406 -31.0060 -31.0060 -30.9755 -30.9755 -30.9545 -30.9545 -30.9495 -30.9495 -0.9184 -0.9184 1.3391 1.3391 2.2423 2.2423 2.5719 2.5719 5.5703 5.5703 6.6807 6.6807 6.8891 6.8891 7.3832 7.3832 9.1372 9.1372 9.2732 9.2732 9.3810 9.3810 9.5039 9.5039 9.6219 9.6219 10.4029 10.4029 10.7482 10.7482 11.0012 11.0012 11.3119 11.3119 11.4425 11.4425 12.1639 12.1639 12.3448 12.3448 12.6759 12.6759 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 0.4886 0.4886 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4169 0.3539 ( 9866 PWs) bands (ev): -59.8628 -59.8628 -59.8579 -59.8579 -31.9544 -31.9544 -31.9408 -31.9408 -31.0060 -31.0060 -30.9755 -30.9755 -30.9550 -30.9550 -30.9490 -30.9490 0.0542 0.0542 0.2870 0.2870 1.6534 1.6534 2.6153 2.6153 5.5711 5.5711 6.6244 6.6244 7.4386 7.4386 8.0983 8.0983 8.5594 8.5594 8.9378 8.9378 9.4853 9.4853 9.6738 9.6738 10.1003 10.1003 10.1846 10.1846 10.7250 10.7250 11.0832 11.0832 11.5138 11.5138 11.7916 11.7916 12.1187 12.1187 12.2332 12.2332 12.9748 12.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4169 0.5898 ( 9854 PWs) bands (ev): -59.8625 -59.8625 -59.8573 -59.8573 -31.9544 -31.9544 -31.9406 -31.9406 -31.0060 -31.0060 -30.9754 -30.9754 -30.9548 -30.9548 -30.9490 -30.9490 -0.2076 -0.2076 0.8501 0.8501 1.4873 1.4873 2.0000 2.0000 6.9820 6.9820 7.1461 7.1461 7.4327 7.4327 8.2250 8.2250 8.5859 8.5859 8.8847 8.8847 9.1048 9.1048 9.1556 9.1556 9.4737 9.4737 10.0945 10.0945 10.5898 10.5898 10.6996 10.6996 11.8065 11.8065 12.0411 12.0411 12.2674 12.2674 12.3091 12.3091 12.5364 12.5364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4169-0.1180 ( 9854 PWs) bands (ev): -59.8627 -59.8627 -59.8571 -59.8571 -31.9541 -31.9541 -31.9409 -31.9409 -31.0056 -31.0056 -30.9756 -30.9756 -30.9553 -30.9553 -30.9486 -30.9486 -0.1963 -0.1963 0.7777 0.7777 1.8746 1.8746 2.3177 2.3177 5.5920 5.5920 6.1106 6.1106 6.8302 6.8302 7.8024 7.8024 7.9826 7.9826 9.2586 9.2586 9.8782 9.8782 10.1510 10.1510 10.2351 10.2351 10.6937 10.6937 10.8097 10.8097 10.9230 10.9230 11.2313 11.2313 11.4037 11.4037 11.8042 11.8042 12.2675 12.2675 13.3511 13.3511 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 0.9972 0.9972 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6393 0.4718 ( 9863 PWs) bands (ev): -59.8672 -59.8672 -59.8533 -59.8533 -31.9664 -31.9664 -31.9307 -31.9307 -31.0294 -31.0294 -30.9596 -30.9596 -30.9497 -30.9497 -30.9442 -30.9442 -0.3698 -0.3698 0.6875 0.6875 1.5009 1.5009 2.9970 2.9970 6.2453 6.2453 6.6650 6.6650 7.3495 7.3495 8.1146 8.1146 8.3147 8.3147 8.6196 8.6196 8.9264 8.9264 9.1421 9.1421 9.6503 9.6503 10.0946 10.0946 10.7360 10.7360 11.1210 11.1210 11.6311 11.6311 11.8499 11.8499 11.9323 11.9323 12.2861 12.2861 12.9203 12.9203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6393 0.9437 ( 9868 PWs) bands (ev): -59.8672 -59.8672 -59.8537 -59.8537 -31.9663 -31.9663 -31.9308 -31.9308 -31.0293 -31.0293 -30.9599 -30.9599 -30.9498 -30.9498 -30.9440 -30.9440 0.1668 0.1668 0.9667 0.9667 1.0526 1.0526 2.5410 2.5410 5.7539 5.7539 5.9139 5.9139 6.1757 6.1757 7.7903 7.7903 8.4623 8.4623 9.3967 9.3967 9.8493 9.8493 10.0024 10.0024 10.2594 10.2594 10.3388 10.3388 10.9499 10.9499 11.1775 11.1775 11.3732 11.3732 11.5869 11.5869 11.9536 11.9536 12.7547 12.7547 13.3402 13.3402 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 0.9999 0.9999 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6393-0.0000 ( 9832 PWs) bands (ev): -59.8646 -59.8646 -59.8532 -59.8532 -31.9661 -31.9661 -31.9305 -31.9305 -31.0290 -31.0290 -30.9595 -30.9595 -30.9495 -30.9495 -30.9438 -30.9438 0.7455 0.7455 1.0839 1.0839 1.3406 1.3406 1.3555 1.3555 4.9993 4.9993 5.7127 5.7127 7.2552 7.2552 7.5622 7.5622 7.6786 7.6786 10.0527 10.0527 10.0640 10.0640 10.1438 10.1438 10.2512 10.2512 10.8242 10.8242 10.9980 10.9980 11.0196 11.0196 11.2041 11.2041 11.7210 11.7210 11.7364 11.7364 12.3644 12.3644 13.8539 13.8539 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2503 0.0000 ( 9864 PWs) bands (ev): -59.8685 -59.8685 -59.8522 -59.8522 -31.9714 -31.9714 -31.9269 -31.9269 -31.0382 -31.0382 -30.9612 -30.9612 -30.9427 -30.9427 -30.9395 -30.9395 -0.8767 -0.8767 0.8330 0.8330 2.1746 2.1746 3.4190 3.4190 6.3263 6.3263 6.8145 6.8145 7.0952 7.0952 7.3102 7.3102 8.1586 8.1586 8.3098 8.3098 8.6001 8.6001 9.0202 9.0202 9.8513 9.8513 10.0086 10.0086 10.9374 10.9374 11.3013 11.3013 11.4736 11.4736 11.6226 11.6226 12.2800 12.2800 12.7667 12.7667 12.8636 12.8636 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 0.6753 0.6753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2503 0.2359 ( 9852 PWs) bands (ev): -59.8689 -59.8689 -59.8507 -59.8507 -31.9710 -31.9710 -31.9271 -31.9271 -31.0378 -31.0378 -30.9614 -30.9614 -30.9422 -30.9422 -30.9396 -30.9396 -0.6068 -0.6068 1.0280 1.0280 1.8645 1.8645 3.0556 3.0556 5.4557 5.4557 6.0122 6.0122 6.8275 6.8275 7.8599 7.8599 8.0598 8.0598 9.1042 9.1042 9.3931 9.3931 9.7753 9.7753 9.9150 9.9150 10.0835 10.0835 11.0039 11.0039 11.2501 11.2501 11.4506 11.4506 11.5542 11.5542 12.2884 12.2884 12.5851 12.5851 12.6708 12.6708 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 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2503 0.4718 ( 9870 PWs) bands (ev): -59.8678 -59.8678 -59.8531 -59.8531 -31.9712 -31.9712 -31.9271 -31.9271 -31.0380 -31.0380 -30.9615 -30.9615 -30.9423 -30.9423 -30.9395 -30.9395 0.1485 0.1485 1.2926 1.2926 1.5416 1.5416 1.8803 1.8803 4.8620 4.8620 5.2093 5.2093 7.0868 7.0868 7.6881 7.6881 8.6622 8.6622 9.4278 9.4278 9.9300 9.9300 9.9878 9.9878 10.1617 10.1617 10.5694 10.5694 11.0509 11.0509 11.2839 11.2839 11.3463 11.3463 11.9905 11.9905 12.2562 12.2562 13.0363 13.0363 13.1234 13.1234 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 0.8824 0.8824 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0279 0.1180 ( 9870 PWs) bands (ev): -59.8674 -59.8674 -59.8536 -59.8536 -31.9665 -31.9665 -31.9306 -31.9306 -31.0295 -31.0295 -30.9594 -30.9594 -30.9498 -30.9498 -30.9446 -30.9446 -1.0502 -1.0502 1.6008 1.6008 1.8492 1.8492 3.0275 3.0275 5.9097 5.9097 6.7989 6.7989 6.9263 6.9263 8.1320 8.1320 8.2626 8.2626 8.3525 8.3525 8.5515 8.5515 9.5946 9.5946 9.7534 9.7534 10.0149 10.0149 10.8899 10.8899 11.3048 11.3048 11.5720 11.5720 11.7208 11.7208 12.1629 12.1629 12.2483 12.2483 12.6973 12.6973 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 0.6161 0.6161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0279 0.3539 ( 9855 PWs) bands (ev): -59.8663 -59.8663 -59.8536 -59.8536 -31.9664 -31.9664 -31.9306 -31.9306 -31.0294 -31.0294 -30.9595 -30.9595 -30.9496 -30.9496 -30.9442 -30.9442 -0.5238 -0.5238 1.1725 1.1725 1.7918 1.7918 2.5972 2.5972 5.5625 5.5625 6.2015 6.2015 6.8549 6.8549 7.1073 7.1073 8.7383 8.7383 8.8879 8.8879 9.6047 9.6047 9.9170 9.9170 10.2654 10.2654 10.3184 10.3184 11.2580 11.2580 11.3196 11.3196 11.4147 11.4147 11.5629 11.5629 11.7253 11.7253 12.6532 12.6532 13.1803 13.1803 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 0.9805 0.9805 0.3522 0.3522 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0279 0.5898 ( 9868 PWs) bands (ev): -59.8672 -59.8672 -59.8537 -59.8537 -31.9663 -31.9663 -31.9308 -31.9308 -31.0293 -31.0293 -30.9599 -30.9599 -30.9498 -30.9498 -30.9440 -30.9440 0.1668 0.1668 0.9667 0.9667 1.0526 1.0526 2.5410 2.5410 5.7539 5.7539 5.9139 5.9139 6.1757 6.1757 7.7903 7.7903 8.4623 8.4623 9.3967 9.3967 9.8493 9.8493 10.0024 10.0024 10.2594 10.2594 10.3388 10.3388 10.9499 10.9499 11.1775 11.1775 11.3732 11.3732 11.5869 11.5869 11.9536 11.9536 12.7547 12.7547 13.3402 13.3402 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 0.9999 0.9999 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3113 ev ! total energy = -422.12418106 Ry Harris-Foulkes estimate = -422.12418106 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -236.08327026 Ry hartree contribution = 138.10068831 Ry xc contribution = -88.81985579 Ry ewald contribution = -235.32122894 Ry smearing contrib. (-TS) = -0.00051439 Ry convergence has been achieved in 14 iterations Writing output data file CrSb2.save init_run : 3.14s CPU 3.38s WALL ( 1 calls) electrons : 138.34s CPU 141.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 3.03s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 119.37s CPU 121.70s WALL ( 14 calls) sum_band : 17.70s CPU 17.89s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 1.21s CPU 1.22s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.62s WALL ( 1131 calls) cegterg : 110.37s CPU 111.37s WALL ( 546 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.46s WALL ( 546 calls) addusdens : 0.44s CPU 0.44s WALL ( 14 calls) Called by *egterg: h_psi : 77.70s CPU 78.44s WALL ( 2599 calls) s_psi : 4.30s CPU 4.35s WALL ( 2599 calls) g_psi : 0.21s CPU 0.20s WALL ( 2014 calls) cdiaghg : 17.76s CPU 17.91s WALL ( 2560 calls) cegterg:over : 4.18s CPU 4.14s WALL ( 2014 calls) cegterg:upda : 3.95s CPU 4.09s WALL ( 2014 calls) cegterg:last : 1.05s CPU 1.12s WALL ( 548 calls) cdiaghg:chol : 0.96s CPU 1.06s WALL ( 2560 calls) cdiaghg:inve : 0.72s CPU 0.67s WALL ( 2560 calls) cdiaghg:para : 1.13s CPU 1.12s WALL ( 5120 calls) Called by h_psi: h_psi:vloc : 66.52s CPU 67.33s WALL ( 2599 calls) h_psi:vnl : 10.84s CPU 10.82s WALL ( 2599 calls) add_vuspsi : 5.69s CPU 5.80s WALL ( 2599 calls) General routines calbec : 6.82s CPU 6.71s WALL ( 3145 calls) fft : 0.10s CPU 0.10s WALL ( 281 calls) fftw : 74.44s CPU 75.46s WALL ( 421784 calls) Parallel routines fft_scatter : 24.73s CPU 25.11s WALL ( 422065 calls) PWSCF : 2m26.02s CPU 2m32.69s WALL This run was terminated on: 17:37:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=