Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:18:34 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 47 47 13 2179 2179 331 Max 48 48 14 2184 2184 338 Sum 1721 1721 487 78509 78509 11975 bravais-lattice index = 14 lattice parameter (alat) = 6.3684 a.u. unit-cell volume = 812.5220 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 6.368377 celldm(2)= 1.661721 celldm(3)= 1.893175 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.661721 0.000000 ) a(3) = ( 0.000000 0.000000 1.893175 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601786 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528213 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Co 17.00 58.93320 Co( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8308605 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9465875 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8308605 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9465875 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8308605 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9465875 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8308605 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9465875 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1320533), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2641066), wk = 0.0062500 k( 4) = ( 0.0000000 0.1203571 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1203571 0.1320533), wk = 0.0250000 k( 6) = ( 0.0000000 0.1203571 -0.2641066), wk = 0.0125000 k( 7) = ( 0.0000000 0.2407143 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2407143 0.1320533), wk = 0.0250000 k( 9) = ( 0.0000000 0.2407143 -0.2641066), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1320533), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2641066), wk = 0.0125000 k( 13) = ( 0.1250000 0.1203571 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1203571 0.1320533), wk = 0.0500000 k( 15) = ( 0.1250000 0.1203571 -0.2641066), wk = 0.0250000 k( 16) = ( 0.1250000 0.2407143 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2407143 0.1320533), wk = 0.0500000 k( 18) = ( 0.1250000 0.2407143 -0.2641066), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1320533), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2641066), wk = 0.0125000 k( 22) = ( 0.2500000 0.1203571 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1203571 0.1320533), wk = 0.0500000 k( 24) = ( 0.2500000 0.1203571 -0.2641066), wk = 0.0250000 k( 25) = ( 0.2500000 0.2407143 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2407143 0.1320533), wk = 0.0500000 k( 27) = ( 0.2500000 0.2407143 -0.2641066), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1320533), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2641066), wk = 0.0125000 k( 31) = ( 0.3750000 0.1203571 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1203571 0.1320533), wk = 0.0500000 k( 33) = ( 0.3750000 0.1203571 -0.2641066), wk = 0.0250000 k( 34) = ( 0.3750000 0.2407143 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2407143 0.1320533), wk = 0.0500000 k( 36) = ( 0.3750000 0.2407143 -0.2641066), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1320533), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2641066), wk = 0.0062500 k( 40) = ( -0.5000000 0.1203571 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1203571 0.1320533), wk = 0.0250000 k( 42) = ( -0.5000000 0.1203571 -0.2641066), wk = 0.0125000 k( 43) = ( -0.5000000 0.2407143 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2407143 0.1320533), wk = 0.0250000 k( 45) = ( -0.5000000 0.2407143 -0.2641066), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 78509 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 570, 64) NL pseudopotentials 0.89 Mb ( 285, 204) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2181) G-vector shells 0.01 Mb ( 1082) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 570, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 53.99708, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 14.8 secs total energy = -641.44106735 Ry Harris-Foulkes estimate = -642.06202210 Ry estimated scf accuracy < 0.84454465 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.4 secs total energy = -640.09392519 Ry Harris-Foulkes estimate = -642.86803823 Ry estimated scf accuracy < 14.28440126 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 38.7 secs total energy = -641.70480419 Ry Harris-Foulkes estimate = -641.89441879 Ry estimated scf accuracy < 1.15838229 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.9 total cpu time spent up to now is 46.4 secs total energy = -641.77714296 Ry Harris-Foulkes estimate = -641.78248673 Ry estimated scf accuracy < 0.02804510 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 3.5 total cpu time spent up to now is 55.8 secs total energy = -641.78182038 Ry Harris-Foulkes estimate = -641.78208434 Ry estimated scf accuracy < 0.00058634 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.6 total cpu time spent up to now is 67.5 secs total energy = -641.78199666 Ry Harris-Foulkes estimate = -641.78201652 Ry estimated scf accuracy < 0.00005700 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.8 secs total energy = -641.78200361 Ry Harris-Foulkes estimate = -641.78200378 Ry estimated scf accuracy < 0.00000369 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 2.8 total cpu time spent up to now is 85.3 secs total energy = -641.78200470 Ry Harris-Foulkes estimate = -641.78200447 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 95.5 secs total energy = -641.78200492 Ry Harris-Foulkes estimate = -641.78200486 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 105.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9819 PWs) bands (ev): -81.1206 -81.1206 -81.1203 -81.1203 -46.8171 -46.8171 -46.8165 -46.8165 -45.1320 -45.1320 -45.1314 -45.1314 -45.0278 -45.0278 -45.0273 -45.0273 -2.2548 -2.2548 0.6004 0.6004 1.1067 1.1067 1.6685 1.6685 4.5561 4.5561 5.7252 5.7252 6.9486 6.9486 7.3910 7.3910 7.8528 7.8528 8.1270 8.1270 8.6031 8.6031 8.6283 8.6283 8.8355 8.8355 9.0402 9.0402 9.4023 9.4023 9.4079 9.4079 9.4790 9.4790 9.5879 9.5879 10.9714 10.9714 11.0355 11.0355 13.8096 13.8096 14.4119 14.4119 14.8412 14.8412 15.3704 15.3704 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 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 0.1321 ( 9784 PWs) bands (ev): -81.1203 -81.1203 -81.1199 -81.1199 -46.8168 -46.8168 -46.8166 -46.8166 -45.1317 -45.1317 -45.1314 -45.1314 -45.0277 -45.0277 -45.0274 -45.0274 -2.0320 -2.0320 -0.3702 -0.3702 1.7714 1.7714 1.7814 1.7814 4.7021 4.7021 5.9385 5.9385 6.3009 6.3009 7.4596 7.4596 7.5986 7.5986 8.6059 8.6059 8.6355 8.6355 8.9145 8.9145 8.9216 8.9216 9.0343 9.0343 9.3554 9.3554 9.3697 9.3697 9.5912 9.5912 9.8156 9.8156 11.2415 11.2415 11.4262 11.4262 12.6004 12.6004 13.2238 13.2238 14.1221 14.1221 14.9604 14.9604 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 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 0.0000-0.2641 ( 9814 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8168 -46.8168 -46.8168 -46.8168 -45.1316 -45.1316 -45.1316 -45.1316 -45.0276 -45.0276 -45.0276 -45.0276 -1.3801 -1.3801 -1.3801 -1.3801 1.9574 1.9574 1.9574 1.9574 5.1503 5.1503 5.1503 5.1503 7.0817 7.0817 7.0817 7.0817 8.2634 8.2634 8.2634 8.2634 8.6342 8.6342 8.6342 8.6342 9.0556 9.0556 9.0556 9.0556 9.3123 9.3123 9.3123 9.3123 9.7061 9.7061 9.7061 9.7061 12.1270 12.1270 12.1270 12.1270 12.4710 12.4710 12.4710 12.4710 13.3144 13.3144 13.3144 13.3144 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 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 0.1204-0.0000 ( 9810 PWs) bands (ev): -81.1206 -81.1206 -81.1202 -81.1202 -46.8170 -46.8170 -46.8165 -46.8165 -45.1319 -45.1319 -45.1314 -45.1314 -45.0278 -45.0278 -45.0273 -45.0273 -2.0672 -2.0672 0.3008 0.3008 1.1831 1.1831 1.3284 1.3284 5.2123 5.2123 5.6022 5.6022 5.7830 5.7830 7.9287 7.9287 8.1694 8.1694 8.5364 8.5364 8.5999 8.5999 8.6363 8.6363 8.9045 8.9045 9.0651 9.0651 9.3671 9.3671 9.4202 9.4202 9.5784 9.5784 9.8689 9.8689 11.3182 11.3182 11.4750 11.4750 13.7917 13.7917 14.3663 14.3663 14.6831 14.6831 14.8225 14.8225 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 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 0.1204 0.1321 ( 9807 PWs) bands (ev): -81.1205 -81.1205 -81.1202 -81.1202 -46.8169 -46.8169 -46.8167 -46.8167 -45.1317 -45.1317 -45.1315 -45.1315 -45.0277 -45.0277 -45.0274 -45.0274 -1.8473 -1.8473 -0.2693 -0.2693 0.9683 0.9683 1.7130 1.7130 5.1741 5.1741 5.7302 5.7302 6.6762 6.6762 7.6124 7.6124 8.0065 8.0065 8.5652 8.5652 8.6053 8.6053 8.7680 8.7680 8.9310 8.9310 9.0503 9.0503 9.3272 9.3272 9.4158 9.4158 9.4881 9.4881 9.7409 9.7409 11.6746 11.6746 11.9876 11.9876 12.8039 12.8039 13.1183 13.1183 13.6588 13.6588 14.8905 14.8906 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 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 0.1204-0.2641 ( 9788 PWs) bands (ev): -81.1201 -81.1201 -81.1201 -81.1201 -46.8167 -46.8167 -46.8167 -46.8167 -45.1316 -45.1316 -45.1316 -45.1316 -45.0275 -45.0275 -45.0275 -45.0275 -1.2093 -1.2093 -1.2093 -1.2093 1.3661 1.3661 1.3661 1.3661 5.6846 5.6846 5.6846 5.6846 7.4264 7.4264 7.4264 7.4264 8.2582 8.2582 8.2582 8.2582 8.5842 8.5842 8.5842 8.5842 9.0211 9.0211 9.0211 9.0211 9.3569 9.3569 9.3569 9.3569 9.5406 9.5406 9.5406 9.5406 11.7309 11.7309 11.7309 11.7309 12.5079 12.5079 12.5079 12.5079 14.1659 14.1659 14.1659 14.1659 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 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 0.2407-0.0000 ( 9790 PWs) bands (ev): -81.1203 -81.1203 -81.1199 -81.1199 -46.8168 -46.8168 -46.8166 -46.8166 -45.1317 -45.1317 -45.1315 -45.1315 -45.0276 -45.0276 -45.0274 -45.0274 -1.5141 -1.5141 -0.6439 -0.6439 1.3238 1.3238 1.3274 1.3274 4.6707 4.6707 4.8268 4.8268 7.4607 7.4607 8.1331 8.1331 8.2938 8.2938 8.5407 8.5407 8.5526 8.5526 8.6327 8.6327 9.0515 9.0515 9.1049 9.1049 9.3475 9.3475 9.3810 9.3810 9.6621 9.6621 10.2839 10.2839 12.2273 12.2273 12.7779 12.7779 13.2561 13.2561 13.5241 13.5241 14.0029 14.0029 14.3367 14.3367 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 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 0.2407 0.1321 ( 9801 PWs) bands (ev): -81.1205 -81.1205 -81.1200 -81.1200 -46.8169 -46.8169 -46.8166 -46.8166 -45.1317 -45.1317 -45.1315 -45.1315 -45.0276 -45.0276 -45.0275 -45.0275 -1.3081 -1.3081 -0.5220 -0.5220 0.5636 0.5636 1.1258 1.1258 5.2161 5.2161 5.7937 5.7937 7.3886 7.3886 8.1706 8.1706 8.3854 8.3854 8.5188 8.5188 8.5418 8.5418 8.6818 8.6818 8.9771 8.9771 9.0815 9.0815 9.3690 9.3690 9.4159 9.4159 9.5257 9.5257 9.8854 9.8854 12.0374 12.0374 12.3918 12.3918 12.5207 12.5207 13.5493 13.5493 13.6873 13.6873 14.0785 14.0785 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 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 0.2407-0.2641 ( 9804 PWs) bands (ev): -81.1203 -81.1203 -81.1203 -81.1203 -46.8168 -46.8168 -46.8168 -46.8168 -45.1316 -45.1316 -45.1316 -45.1316 -45.0276 -45.0276 -45.0276 -45.0276 -0.7604 -0.7604 -0.7604 -0.7604 0.4348 0.4348 0.4348 0.4348 6.3480 6.3480 6.3480 6.3480 7.7297 7.7297 7.7297 7.7297 8.4654 8.4654 8.4654 8.4654 8.5314 8.5314 8.5314 8.5314 8.8850 8.8850 8.8850 8.8850 9.4212 9.4212 9.4212 9.4212 9.7105 9.7105 9.7105 9.7105 11.2393 11.2393 11.2393 11.2393 13.1142 13.1142 13.1142 13.1142 13.8916 13.8916 13.8916 13.8916 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 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 = 0.1250-0.0000-0.0000 ( 9826 PWs) bands (ev): -81.1207 -81.1207 -81.1204 -81.1204 -46.8172 -46.8172 -46.8168 -46.8168 -45.1318 -45.1318 -45.1314 -45.1314 -45.0285 -45.0285 -45.0280 -45.0280 -2.0551 -2.0551 0.7451 0.7451 1.2749 1.2749 1.8166 1.8166 4.7766 4.7766 5.8668 5.8668 6.9442 6.9442 7.5107 7.5107 7.8360 7.8360 8.1975 8.1975 8.3558 8.3558 8.6876 8.6876 8.7269 8.7269 9.0191 9.0191 9.2906 9.2906 9.3022 9.3022 9.3971 9.3971 9.5074 9.5074 10.2235 10.2235 11.0969 11.0969 12.6227 12.6227 13.4099 13.4099 14.0549 14.0549 14.6295 14.6295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1321 ( 9794 PWs) bands (ev): -81.1202 -81.1202 -81.1201 -81.1201 -46.8171 -46.8171 -46.8167 -46.8167 -45.1316 -45.1316 -45.1313 -45.1313 -45.0284 -45.0284 -45.0280 -45.0280 -1.8336 -1.8336 -0.1906 -0.1906 1.9081 1.9081 1.9147 1.9147 4.9050 4.9050 6.1183 6.1183 6.4658 6.4658 7.3923 7.3923 7.6482 7.6482 8.3870 8.3870 8.4449 8.4449 8.7727 8.7727 8.8756 8.8756 9.0574 9.0574 9.2159 9.2159 9.2552 9.2552 9.6147 9.6147 9.9198 9.9198 10.4586 10.4586 11.4870 11.4870 11.9207 11.9207 12.6530 12.6530 14.0343 14.0343 14.1440 14.1440 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 0.5518 0.5518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2641 ( 9814 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8170 -46.8170 -46.8170 -46.8170 -45.1316 -45.1316 -45.1315 -45.1315 -45.0283 -45.0283 -45.0282 -45.0282 -1.1872 -1.1872 -1.1866 -1.1866 2.0841 2.0841 2.0863 2.0863 5.3292 5.3292 5.3353 5.3353 7.2020 7.2020 7.2026 7.2026 8.1366 8.1366 8.1588 8.1588 8.5732 8.5732 8.6329 8.6329 8.8106 8.8106 8.9057 8.9057 9.1786 9.1786 9.1925 9.1925 9.7511 9.7511 9.7704 9.7704 11.0205 11.0205 11.0896 11.0896 12.6642 12.6642 12.6990 12.6990 13.4398 13.4398 13.4525 13.4525 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 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 = 0.1250 0.1204-0.0000 ( 9811 PWs) bands (ev): -81.1206 -81.1206 -81.1201 -81.1201 -46.8172 -46.8172 -46.8167 -46.8167 -45.1318 -45.1318 -45.1313 -45.1313 -45.0285 -45.0285 -45.0280 -45.0280 -1.8695 -1.8695 0.4483 0.4483 1.3482 1.3482 1.5012 1.5012 5.3900 5.3900 5.7524 5.7524 5.9209 5.9209 7.9253 7.9253 8.0908 8.0908 8.3555 8.3555 8.4506 8.4506 8.7241 8.7241 8.7894 8.7894 9.0568 9.0568 9.2238 9.2238 9.3471 9.3471 9.5463 9.5463 9.8388 9.8388 10.4655 10.4655 11.6137 11.6137 12.7707 12.7707 13.2432 13.2432 13.4966 13.4966 14.4804 14.4804 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 0.4266 0.4266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1204 0.1321 ( 9810 PWs) bands (ev): -81.1205 -81.1205 -81.1202 -81.1202 -46.8171 -46.8171 -46.8168 -46.8168 -45.1317 -45.1317 -45.1314 -45.1314 -45.0284 -45.0284 -45.0281 -45.0281 -1.6512 -1.6512 -0.0975 -0.0975 1.1396 1.1396 1.8555 1.8555 5.3474 5.3474 5.8924 5.8924 6.7494 6.7494 7.6599 7.6599 7.9197 7.9197 8.3881 8.3881 8.5145 8.5145 8.7023 8.7023 8.8659 8.8659 9.0664 9.0664 9.2224 9.2224 9.2605 9.2605 9.5253 9.5253 9.7695 9.7695 10.7200 10.7200 12.0203 12.0203 12.1190 12.1190 12.8399 12.8399 13.4584 13.4584 13.5613 13.5613 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 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 = 0.1250 0.1204-0.2641 ( 9796 PWs) bands (ev): -81.1202 -81.1202 -81.1202 -81.1202 -46.8169 -46.8169 -46.8169 -46.8169 -45.1315 -45.1315 -45.1315 -45.1315 -45.0282 -45.0282 -45.0282 -45.0282 -1.0198 -1.0198 -1.0192 -1.0192 1.5212 1.5212 1.5225 1.5225 5.8151 5.8151 5.8211 5.8211 7.5355 7.5355 7.5411 7.5411 7.9951 7.9951 8.0065 8.0065 8.6885 8.6885 8.7069 8.7069 8.9107 8.9107 8.9207 8.9207 9.1761 9.1761 9.1980 9.1980 9.6171 9.6171 9.6414 9.6414 11.2088 11.2088 11.2659 11.2659 11.9602 11.9602 11.9710 11.9710 13.6378 13.6378 13.6494 13.6494 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 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 = 0.1250 0.2407-0.0000 ( 9820 PWs) bands (ev): -81.1207 -81.1207 -81.1201 -81.1201 -46.8172 -46.8172 -46.8168 -46.8168 -45.1317 -45.1317 -45.1314 -45.1314 -45.0283 -45.0283 -45.0281 -45.0281 -1.3235 -1.3235 -0.4686 -0.4686 1.4824 1.4824 1.4890 1.4890 4.8666 4.8666 5.0112 5.0112 7.4393 7.4393 8.0769 8.0769 8.2433 8.2433 8.3338 8.3338 8.4929 8.4929 8.7165 8.7165 8.9107 8.9107 9.0779 9.0779 9.1949 9.1949 9.2655 9.2655 9.6754 9.6754 10.2746 10.2746 11.1517 11.1517 12.2026 12.2026 12.8346 12.8346 13.0710 13.0710 13.5775 13.5775 13.7599 13.7599 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 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 = 0.1250 0.2407 0.1321 ( 9803 PWs) bands (ev): -81.1205 -81.1205 -81.1200 -81.1200 -46.8171 -46.8171 -46.8168 -46.8168 -45.1316 -45.1316 -45.1314 -45.1314 -45.0283 -45.0283 -45.0281 -45.0281 -1.1201 -1.1201 -0.3529 -0.3529 0.7533 0.7533 1.2920 1.2920 5.3804 5.3804 5.9232 5.9232 7.3521 7.3521 7.9964 7.9964 8.2951 8.2951 8.4297 8.4297 8.5597 8.5597 8.6800 8.6800 8.9927 8.9927 9.0527 9.0527 9.1970 9.1970 9.3035 9.3035 9.6007 9.6007 9.9302 9.9302 11.3053 11.3053 12.0048 12.0048 12.0617 12.0617 12.6995 12.6995 12.9150 12.9150 13.4803 13.4803 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 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 = 0.1250 0.2407-0.2641 ( 9800 PWs) bands (ev): -81.1202 -81.1202 -81.1202 -81.1202 -46.8169 -46.8169 -46.8169 -46.8169 -45.1316 -45.1316 -45.1316 -45.1316 -45.0282 -45.0282 -45.0281 -45.0281 -0.5844 -0.5844 -0.5840 -0.5840 0.6236 0.6236 0.6241 0.6241 6.4429 6.4429 6.4476 6.4476 7.5481 7.5481 7.5489 7.5489 8.3538 8.3538 8.3551 8.3551 8.6775 8.6775 8.7343 8.7343 8.8573 8.8573 8.9080 8.9080 9.3151 9.3151 9.3223 9.3223 9.7783 9.7783 9.7951 9.7951 11.1687 11.1687 11.1703 11.1703 11.9352 11.9352 12.0156 12.0156 12.7981 12.7981 12.8453 12.8453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9802 PWs) bands (ev): -81.1202 -81.1202 -81.1200 -81.1200 -46.8175 -46.8175 -46.8172 -46.8172 -45.1315 -45.1315 -45.1312 -45.1312 -45.0299 -45.0299 -45.0295 -45.0295 -1.4668 -1.4668 1.0975 1.0975 1.7554 1.7554 2.2279 2.2279 5.4162 5.4162 6.0658 6.0658 6.8093 6.8093 7.0340 7.0340 7.7048 7.7048 7.7983 7.7983 8.3609 8.3609 8.4798 8.4798 8.5299 8.5299 8.9837 8.9837 9.0808 9.0808 9.1988 9.1988 9.2342 9.2342 9.4381 9.4381 9.9523 9.9523 11.1042 11.1042 11.2009 11.2009 11.9387 11.9387 12.0579 12.0579 13.7431 13.7431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1321 ( 9799 PWs) bands (ev): -81.1201 -81.1201 -81.1200 -81.1200 -46.8175 -46.8175 -46.8172 -46.8172 -45.1314 -45.1314 -45.1312 -45.1312 -45.0299 -45.0299 -45.0295 -45.0295 -1.2507 -1.2507 0.3134 0.3134 2.2175 2.2175 2.3016 2.3016 5.4769 5.4769 6.5629 6.5629 6.7066 6.7066 6.8894 6.8894 7.4942 7.4942 7.5874 7.5874 7.8394 7.8394 8.4688 8.4688 8.8467 8.8467 8.9681 8.9681 9.0772 9.0772 9.2181 9.2181 9.6104 9.6104 9.9137 9.9137 10.0340 10.0340 10.7190 10.7190 11.7021 11.7021 12.1271 12.1271 12.3429 12.3429 12.7229 12.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2641 ( 9814 PWs) bands (ev): -81.1202 -81.1202 -81.1202 -81.1202 -46.8174 -46.8174 -46.8173 -46.8173 -45.1314 -45.1314 -45.1313 -45.1313 -45.0297 -45.0297 -45.0297 -45.0297 -0.6255 -0.6255 -0.6242 -0.6242 2.4006 2.4006 2.4073 2.4073 5.7699 5.7699 5.8270 5.8270 6.9994 6.9994 7.0658 7.0658 7.8187 7.8187 7.8407 7.8407 8.0370 8.0370 8.0517 8.0517 8.8070 8.8070 8.8304 8.8304 9.0554 9.0554 9.0731 9.0731 9.7476 9.7476 9.7517 9.7517 10.3241 10.3241 10.3552 10.3552 12.0905 12.0905 12.1847 12.1847 12.8717 12.8717 12.9050 12.9050 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1204-0.0000 ( 9816 PWs) bands (ev): -81.1204 -81.1204 -81.1202 -81.1202 -46.8175 -46.8175 -46.8173 -46.8173 -45.1315 -45.1315 -45.1312 -45.1312 -45.0299 -45.0299 -45.0296 -45.0296 -1.2888 -1.2888 0.8338 0.8338 1.8152 1.8152 1.9715 1.9715 5.8521 5.8521 6.1154 6.1154 6.2287 6.2287 6.8617 6.8617 7.8981 7.8981 8.1081 8.1081 8.2690 8.2690 8.4527 8.4527 8.5766 8.5766 9.0481 9.0481 9.1105 9.1105 9.1627 9.1627 9.3164 9.3164 9.4829 9.4829 10.1290 10.1290 11.1670 11.1670 11.6183 11.6183 11.9317 11.9317 12.1616 12.1616 13.7739 13.7739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1204 0.1321 ( 9819 PWs) bands (ev): -81.1204 -81.1204 -81.1203 -81.1203 -46.8175 -46.8175 -46.8173 -46.8173 -45.1315 -45.1315 -45.1312 -45.1312 -45.0299 -45.0299 -45.0296 -45.0296 -1.0768 -1.0768 0.3792 0.3792 1.6233 1.6233 2.2238 2.2238 5.7738 5.7738 6.2825 6.2825 6.5953 6.5953 7.2498 7.2498 7.6959 7.6959 7.8571 7.8571 8.0942 8.0942 8.4041 8.4041 8.7171 8.7171 8.9766 8.9766 9.0165 9.0165 9.3225 9.3225 9.5337 9.5337 9.6951 9.6951 10.1786 10.1786 10.8742 10.8742 11.6168 11.6168 11.9046 11.9046 12.1247 12.1247 13.3919 13.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1204-0.2641 ( 9820 PWs) bands (ev): -81.1203 -81.1203 -81.1203 -81.1203 -46.8174 -46.8174 -46.8174 -46.8174 -45.1314 -45.1314 -45.1314 -45.1314 -45.0298 -45.0298 -45.0297 -45.0297 -0.4704 -0.4704 -0.4691 -0.4691 1.9405 1.9405 1.9444 1.9444 6.0159 6.0159 6.0558 6.0558 7.1883 7.1883 7.2367 7.2367 7.8580 7.8580 7.8964 7.8964 8.1769 8.1769 8.1807 8.1807 8.7928 8.7928 8.8234 8.8234 9.1454 9.1454 9.1472 9.1472 9.6960 9.6960 9.6962 9.6962 10.4550 10.4550 10.4695 10.4695 11.5143 11.5143 11.5925 11.5925 12.5544 12.5544 12.6124 12.6124 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 0.6174 0.6174 0.3568 0.3568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2407-0.0000 ( 9833 PWs) bands (ev): -81.1208 -81.1208 -81.1201 -81.1201 -46.8176 -46.8176 -46.8173 -46.8173 -45.1315 -45.1315 -45.1313 -45.1313 -45.0299 -45.0299 -45.0297 -45.0297 -0.7692 -0.7692 0.0270 0.0270 1.9175 1.9175 1.9213 1.9213 5.4244 5.4244 5.5065 5.5065 7.1196 7.1196 7.3874 7.3874 7.6901 7.6901 8.0061 8.0061 8.3198 8.3198 8.4147 8.4147 8.6159 8.6159 8.8872 8.8872 9.0978 9.0978 9.1528 9.1528 9.5709 9.5709 9.6830 9.6830 10.7363 10.7363 11.1293 11.1293 11.7539 11.7539 11.8861 11.8861 12.9469 12.9469 13.6756 13.6756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2407 0.1321 ( 9830 PWs) bands (ev): -81.1205 -81.1205 -81.1204 -81.1204 -46.8175 -46.8175 -46.8174 -46.8174 -45.1314 -45.1314 -45.1313 -45.1313 -45.0298 -45.0298 -45.0297 -45.0297 -0.5755 -0.5755 0.1226 0.1226 1.2980 1.2980 1.7497 1.7497 5.7433 5.7433 6.1378 6.1378 7.0792 7.0792 7.4037 7.4037 7.7970 7.7970 8.0066 8.0066 8.4313 8.4313 8.5224 8.5224 8.6872 8.6872 8.8580 8.8580 9.0835 9.0835 9.1961 9.1961 9.5702 9.5702 9.6666 9.6666 10.4975 10.4975 10.8150 10.8150 11.4949 11.4949 12.0650 12.0650 12.6177 12.6177 13.0542 13.0542 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 0.0660 0.0660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2407-0.2641 ( 9826 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8175 -46.8175 -46.8174 -46.8174 -45.1314 -45.1314 -45.1314 -45.1314 -45.0298 -45.0298 -45.0297 -45.0297 -0.0833 -0.0833 -0.0824 -0.0824 1.1681 1.1681 1.1695 1.1695 6.4621 6.4621 6.4839 6.4839 6.9543 6.9543 6.9754 6.9754 8.1937 8.1937 8.2388 8.2388 8.4642 8.4642 8.4828 8.4828 8.8364 8.8364 8.8812 8.8812 9.2350 9.2350 9.2598 9.2598 9.6741 9.6741 9.6809 9.6809 10.3732 10.3732 10.3809 10.3809 11.5296 11.5296 11.6010 11.6010 12.1303 12.1303 12.2127 12.2127 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 0.9985 0.9985 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 9806 PWs) bands (ev): -81.1202 -81.1202 -81.1199 -81.1199 -46.8179 -46.8179 -46.8176 -46.8176 -45.1313 -45.1313 -45.1310 -45.1310 -45.0313 -45.0313 -45.0311 -45.0311 -0.5388 -0.5388 1.2471 1.2471 2.4330 2.4330 2.7477 2.7477 5.2572 5.2572 6.3821 6.3821 6.6468 6.6468 6.8284 6.8284 7.1628 7.1628 7.2392 7.2392 7.9906 7.9906 8.1137 8.1137 8.4182 8.4182 8.8250 8.8250 9.1318 9.1318 9.2248 9.2248 9.2533 9.2533 9.4747 9.4747 9.9219 9.9219 10.4304 10.4304 11.2825 11.2825 11.3361 11.3361 11.7664 11.7664 12.3196 12.3196 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 0.9074 0.9074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1321 ( 9824 PWs) bands (ev): -81.1204 -81.1204 -81.1201 -81.1201 -46.8179 -46.8179 -46.8178 -46.8178 -45.1312 -45.1312 -45.1311 -45.1311 -45.0313 -45.0313 -45.0312 -45.0312 -0.3398 -0.3398 0.9140 0.9140 2.4294 2.4294 2.7294 2.7294 5.3968 5.3968 6.0080 6.0080 6.3600 6.3600 7.2441 7.2441 7.4444 7.4444 7.5992 7.5992 7.6391 7.6391 8.1936 8.1936 8.5570 8.5570 8.9076 8.9076 8.9597 8.9597 9.0364 9.0364 9.4691 9.4691 9.5316 9.5316 9.9415 9.9415 10.2865 10.2865 11.1128 11.1128 11.5662 11.5662 12.0665 12.0665 12.2029 12.2029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2641 ( 9838 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8179 -46.8179 -46.8178 -46.8178 -45.1313 -45.1313 -45.1312 -45.1312 -45.0313 -45.0313 -45.0313 -45.0313 0.2118 0.2118 0.2147 0.2147 2.5920 2.5920 2.6081 2.6081 5.4317 5.4317 5.5580 5.5580 6.7468 6.7468 6.9339 6.9339 7.6594 7.6594 7.8163 7.8163 7.9606 7.9606 8.0794 8.0794 8.7841 8.7841 8.8234 8.8234 8.9192 8.9192 8.9229 8.9229 9.6195 9.6195 9.6389 9.6389 10.1370 10.1370 10.1589 10.1589 10.9080 10.9080 10.9706 10.9706 12.3366 12.3366 12.3845 12.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1204-0.0000 ( 9813 PWs) bands (ev): -81.1202 -81.1202 -81.1201 -81.1201 -46.8179 -46.8179 -46.8177 -46.8177 -45.1312 -45.1312 -45.1311 -45.1311 -45.0313 -45.0313 -45.0311 -45.0311 -0.3814 -0.3814 1.1411 1.1411 2.4436 2.4436 2.5200 2.5200 5.4570 5.4570 6.1229 6.1229 6.4117 6.4117 6.8090 6.8090 7.2462 7.2462 7.6265 7.6265 7.8917 7.8917 8.2416 8.2416 8.3376 8.3376 8.4551 8.4551 9.0629 9.0629 9.1210 9.1210 9.2733 9.2733 9.5008 9.5008 10.0815 10.0815 10.3023 10.3023 11.2018 11.2018 11.7531 11.7531 12.2081 12.2081 12.4968 12.4968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1204 0.1321 ( 9817 PWs) bands (ev): -81.1202 -81.1202 -81.1202 -81.1202 -46.8179 -46.8179 -46.8177 -46.8177 -45.1313 -45.1313 -45.1311 -45.1311 -45.0313 -45.0313 -45.0311 -45.0311 -0.1885 -0.1885 0.9328 0.9328 2.2663 2.2663 2.5586 2.5586 5.2801 5.2801 5.9420 5.9420 6.6082 6.6082 6.7649 6.7649 7.2886 7.2886 7.7927 7.7927 8.0485 8.0485 8.1930 8.1930 8.3296 8.3296 8.8474 8.8474 8.9978 8.9978 9.2036 9.2036 9.4603 9.4603 9.5607 9.5607 10.0219 10.0219 10.2793 10.2793 11.1777 11.1777 11.6891 11.6891 11.8034 11.8034 12.9367 12.9367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1204-0.2641 ( 9846 PWs) bands (ev): -81.1205 -81.1205 -81.1205 -81.1205 -46.8179 -46.8179 -46.8179 -46.8179 -45.1313 -45.1313 -45.1312 -45.1312 -45.0313 -45.0313 -45.0312 -45.0312 0.3346 0.3346 0.3373 0.3373 2.3819 2.3819 2.3934 2.3934 5.3296 5.3296 5.3915 5.3915 6.7740 6.7740 6.8075 6.8075 7.7391 7.7391 7.8006 7.8006 7.9832 7.9832 8.1146 8.1146 8.7878 8.7878 8.7984 8.7984 9.0745 9.0745 9.1089 9.1089 9.6931 9.6931 9.7208 9.7208 10.0883 10.0883 10.1107 10.1107 11.1488 11.1488 11.1826 11.1826 12.7151 12.7151 12.7478 12.7478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2407-0.0000 ( 9826 PWs) bands (ev): -81.1204 -81.1204 -81.1202 -81.1202 -46.8180 -46.8180 -46.8177 -46.8177 -45.1313 -45.1313 -45.1311 -45.1311 -45.0313 -45.0313 -45.0311 -45.0311 0.0646 0.0646 0.6812 0.6812 2.3633 2.3633 2.4219 2.4219 5.7493 5.7493 5.9105 5.9105 6.3704 6.3704 6.7490 6.7490 7.1130 7.1130 7.2180 7.2180 7.8383 7.8383 7.9082 7.9082 8.5047 8.5047 8.7648 8.7648 9.0214 9.0214 9.1089 9.1089 9.4081 9.4081 9.5013 9.5013 10.2472 10.2472 10.4159 10.4159 11.1593 11.1593 11.4798 11.4798 12.4685 12.4685 13.8896 13.8896 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 0.9661 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2407 0.1321 ( 9846 PWs) bands (ev): -81.1207 -81.1207 -81.1203 -81.1203 -46.8180 -46.8180 -46.8178 -46.8178 -45.1313 -45.1313 -45.1312 -45.1312 -45.0313 -45.0313 -45.0312 -45.0312 0.2306 0.2306 0.7422 0.7422 2.0671 2.0671 2.2864 2.2864 5.3415 5.3415 5.8427 5.8427 6.2552 6.2552 6.7278 6.7278 7.2338 7.2338 7.7800 7.7800 8.0450 8.0450 8.1892 8.1892 8.5471 8.5471 8.7118 8.7118 9.0713 9.0713 9.1575 9.1575 9.5692 9.5692 9.6266 9.6266 10.1594 10.1594 10.2505 10.2505 11.5551 11.5551 11.8186 11.8186 12.5904 12.5904 13.5115 13.5115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2407-0.2641 ( 9832 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8179 -46.8179 -46.8179 -46.8179 -45.1312 -45.1312 -45.1312 -45.1312 -45.0312 -45.0312 -45.0312 -45.0312 0.6088 0.6088 0.6106 0.6106 1.9493 1.9493 1.9533 1.9533 5.5091 5.5091 5.5248 5.5248 6.1597 6.1597 6.1638 6.1638 7.8972 7.8972 7.9124 7.9124 8.1956 8.1956 8.2434 8.2434 8.8978 8.8978 8.8981 8.8981 9.1552 9.1552 9.1647 9.1647 9.8824 9.8824 9.9072 9.9072 10.0374 10.0374 10.0442 10.0442 11.9432 11.9432 11.9465 11.9465 12.6196 12.6196 12.6568 12.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9774 PWs) bands (ev): -81.1196 -81.1196 -81.1196 -81.1196 -46.8178 -46.8178 -46.8178 -46.8178 -45.1310 -45.1310 -45.1310 -45.1310 -45.0317 -45.0317 -45.0317 -45.0317 0.5544 0.5544 0.5544 0.5544 2.9266 2.9266 2.9266 2.9266 5.5310 5.5310 5.5310 5.5310 6.5360 6.5360 6.5360 6.5360 7.4875 7.4875 7.4875 7.4875 7.8540 7.8540 7.8540 7.8540 8.3185 8.3185 8.3185 8.3185 9.2075 9.2075 9.2075 9.2075 9.4688 9.4688 9.4688 9.4688 9.9904 9.9904 9.9904 9.9904 11.6024 11.6024 11.6024 11.6024 11.9119 11.9119 11.9119 11.9119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1321 ( 9830 PWs) bands (ev): -81.1203 -81.1203 -81.1202 -81.1202 -46.8181 -46.8181 -46.8180 -46.8180 -45.1311 -45.1311 -45.1311 -45.1311 -45.0319 -45.0319 -45.0319 -45.0319 0.6675 0.6675 0.6714 0.6714 2.6658 2.6658 2.6845 2.6845 5.2170 5.2170 5.2839 5.2839 6.8779 6.8779 7.0261 7.0261 7.5232 7.5232 7.8122 7.8122 7.8881 7.8881 7.9961 7.9961 8.4539 8.4539 8.4716 8.4716 8.9545 8.9545 9.0373 9.0373 9.3802 9.3802 9.4104 9.4104 9.9830 9.9830 9.9839 9.9839 11.0838 11.0838 11.0842 11.0842 12.0177 12.0177 12.0823 12.0823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2641 ( 9852 PWs) bands (ev): -81.1205 -81.1205 -81.1205 -81.1205 -46.8181 -46.8181 -46.8180 -46.8180 -45.1312 -45.1312 -45.1312 -45.1312 -45.0320 -45.0320 -45.0319 -45.0319 0.8110 0.8110 0.8170 0.8170 2.3855 2.3855 2.4075 2.4075 5.0788 5.0788 5.1765 5.1765 7.3348 7.3348 7.4317 7.4317 7.4796 7.4796 7.5198 7.5198 7.7882 7.7882 7.8953 7.8953 8.7486 8.7486 8.7754 8.7754 8.9059 8.9059 8.9432 8.9432 9.6980 9.6980 9.7416 9.7416 9.9352 9.9352 9.9630 9.9630 10.6042 10.6042 10.6687 10.6687 11.8958 11.8958 11.9585 11.9585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1204 0.0000 ( 9808 PWs) bands (ev): -81.1200 -81.1200 -81.1200 -81.1200 -46.8180 -46.8180 -46.8179 -46.8179 -45.1311 -45.1311 -45.1311 -45.1311 -45.0318 -45.0318 -45.0317 -45.0317 0.6437 0.6437 0.6473 0.6473 2.7849 2.7849 2.7873 2.7873 5.6249 5.6249 5.6785 5.6785 6.2275 6.2275 6.2401 6.2401 7.5308 7.5308 7.5336 7.5336 7.6741 7.6741 7.7048 7.7048 8.5903 8.5903 8.6530 8.6530 8.9775 8.9775 9.0042 9.0042 9.4915 9.4915 9.5215 9.5215 10.0011 10.0011 10.0039 10.0039 11.3170 11.3170 11.3840 11.3840 11.8951 11.8951 11.9311 11.9311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1204 0.1321 ( 9842 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8181 -46.8181 -46.8180 -46.8180 -45.1312 -45.1312 -45.1311 -45.1311 -45.0319 -45.0319 -45.0318 -45.0318 0.7433 0.7433 0.7630 0.7630 2.5694 2.5694 2.6928 2.6928 4.9232 4.9232 5.3733 5.3733 6.4562 6.4562 6.6657 6.6657 7.4325 7.4325 7.5318 7.5318 8.1853 8.1853 8.2636 8.2636 8.4192 8.4192 8.5886 8.5886 8.9143 8.9143 9.1630 9.1630 9.3954 9.3954 9.5991 9.5991 9.9882 9.9882 10.0003 10.0003 11.1916 11.1916 11.6144 11.6144 12.2769 12.2769 12.3409 12.3409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1204-0.2641 ( 9860 PWs) bands (ev): -81.1206 -81.1206 -81.1206 -81.1206 -46.8182 -46.8182 -46.8181 -46.8181 -45.1312 -45.1312 -45.1312 -45.1312 -45.0320 -45.0320 -45.0319 -45.0319 0.8823 0.8823 0.8878 0.8878 2.4211 2.4211 2.4409 2.4409 4.8908 4.8908 4.9532 4.9532 6.5013 6.5013 6.5097 6.5097 7.7342 7.7342 7.8691 7.8691 7.9804 7.9804 7.9890 7.9890 8.9373 8.9373 8.9472 8.9472 9.0269 9.0269 9.1068 9.1068 9.6809 9.6809 9.7138 9.7138 9.9562 9.9562 9.9705 9.9705 11.2374 11.2374 11.2394 11.2394 12.4565 12.4565 12.5452 12.5452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2407 0.0000 ( 9842 PWs) bands (ev): -81.1204 -81.1204 -81.1204 -81.1204 -46.8182 -46.8182 -46.8180 -46.8180 -45.1312 -45.1312 -45.1311 -45.1311 -45.0319 -45.0319 -45.0318 -45.0318 0.8230 0.8230 0.8297 0.8297 2.5117 2.5117 2.5137 2.5137 5.8598 5.8598 5.9115 5.9115 5.9886 5.9886 6.0211 6.0211 7.2351 7.2351 7.3459 7.3459 7.7428 7.7428 7.7803 7.7803 8.1727 8.1727 8.3539 8.3539 9.0532 9.0532 9.0599 9.0599 9.4516 9.4516 9.4569 9.4569 10.0360 10.0360 10.0565 10.0565 11.1238 11.1238 11.1958 11.1958 13.0888 13.0888 13.0920 13.0920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2407 0.1321 ( 9834 PWs) bands (ev): -81.1203 -81.1203 -81.1203 -81.1203 -46.8181 -46.8181 -46.8180 -46.8180 -45.1312 -45.1312 -45.1311 -45.1311 -45.0319 -45.0319 -45.0318 -45.0318 0.9071 0.9071 0.9242 0.9242 2.4561 2.4561 2.5324 2.5324 5.0520 5.0520 5.3849 5.3849 5.7120 5.7120 5.8430 5.8430 7.7474 7.7474 7.7928 7.7928 8.0500 8.0500 8.2198 8.2198 8.2861 8.2861 8.5233 8.5233 9.0825 9.0825 9.1279 9.1279 9.5844 9.5844 9.7635 9.7635 10.0304 10.0304 10.0831 10.0831 11.5078 11.5078 11.6904 11.6904 12.8582 12.8582 13.2018 13.2018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2407-0.2641 ( 9824 PWs) bands (ev): -81.1202 -81.1202 -81.1202 -81.1202 -46.8180 -46.8180 -46.8180 -46.8180 -45.1311 -45.1311 -45.1311 -45.1311 -45.0318 -45.0318 -45.0318 -45.0318 1.0180 1.0180 1.0206 1.0206 2.4457 2.4457 2.4545 2.4545 4.8742 4.8742 4.8975 4.8975 5.4814 5.4814 5.4820 5.4820 7.9582 7.9582 7.9861 7.9861 8.0921 8.0921 8.1032 8.1032 8.9645 8.9645 8.9793 8.9793 9.1089 9.1089 9.1160 9.1160 9.9500 9.9500 9.9549 9.9549 10.1594 10.1594 10.1867 10.1867 12.3068 12.3068 12.3673 12.3673 12.8406 12.8406 12.8904 12.8904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4615 ev ! total energy = -641.78200503 Ry Harris-Foulkes estimate = -641.78200503 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -487.31489933 Ry hartree contribution = 267.58055969 Ry xc contribution = -107.39813231 Ry ewald contribution = -314.64935768 Ry smearing contrib. (-TS) = -0.00017541 Ry convergence has been achieved in 10 iterations Writing output data file CoSb2.save init_run : 2.88s CPU 2.98s WALL ( 1 calls) electrons : 98.94s CPU 101.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.72s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.88s CPU 88.06s WALL ( 10 calls) sum_band : 12.20s CPU 12.35s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.84s CPU 0.86s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.51s WALL ( 945 calls) cegterg : 78.42s CPU 79.34s WALL ( 450 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.02s WALL ( 450 calls) addusdens : 0.30s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 51.50s CPU 52.30s WALL ( 1862 calls) s_psi : 3.99s CPU 3.97s WALL ( 1862 calls) g_psi : 0.15s CPU 0.17s WALL ( 1367 calls) cdiaghg : 13.54s CPU 13.73s WALL ( 1817 calls) cegterg:over : 3.79s CPU 3.76s WALL ( 1367 calls) cegterg:upda : 3.48s CPU 3.38s WALL ( 1367 calls) cegterg:last : 1.06s CPU 1.08s WALL ( 450 calls) cdiaghg:chol : 0.82s CPU 0.81s WALL ( 1817 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 1817 calls) cdiaghg:para : 0.87s CPU 0.88s WALL ( 3634 calls) Called by h_psi: h_psi:vloc : 41.47s CPU 42.22s WALL ( 1862 calls) h_psi:vnl : 9.70s CPU 9.81s WALL ( 1862 calls) add_vuspsi : 5.08s CPU 5.19s WALL ( 1862 calls) General routines calbec : 6.22s CPU 6.25s WALL ( 2312 calls) fft : 0.08s CPU 0.06s WALL ( 205 calls) fftw : 46.20s CPU 47.06s WALL ( 381752 calls) Parallel routines fft_scatter : 16.80s CPU 17.06s WALL ( 381957 calls) PWSCF : 1m47.20s CPU 1m53.99s WALL This run was terminated on: 17:20:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=