Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:29:42 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 1393 1393 198 Max 38 38 11 1397 1397 203 Sum 2693 2693 741 100429 100429 14457 bravais-lattice index = 14 lattice parameter (alat) = 10.2506 a.u. unit-cell volume = 1039.2031 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 10.250630 celldm(2)= 1.000000 celldm(3)= 0.964826 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.964826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.036457 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 S 6.00 32.06500 S( 1.00) W 28.00 183.84000 W ( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 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 0.2072913), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4145827), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2072913), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4145827), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2072913), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4145827), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2072913), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4145827), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2072913), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4145827), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2072913), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4145827), wk = 0.0640000 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 = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 100429 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 360, 88) NL pseudopotentials 0.73 Mb ( 180, 266) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1396) G-vector shells 0.01 Mb ( 671) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 360, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.71 Mb ( 266, 2, 88) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 73.93029, renormalised to 74.00000 Starting wfc are 68 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 14.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.2 secs total energy = -873.09537177 Ry Harris-Foulkes estimate = -873.45165412 Ry estimated scf accuracy < 0.46946128 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 47.0 secs total energy = -872.78616144 Ry Harris-Foulkes estimate = -873.88003089 Ry estimated scf accuracy < 3.62278837 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-04, avg # of iterations = 2.6 total cpu time spent up to now is 55.8 secs total energy = -873.30601872 Ry Harris-Foulkes estimate = -873.38642036 Ry estimated scf accuracy < 0.24294531 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs total energy = -873.32817310 Ry Harris-Foulkes estimate = -873.37498821 Ry estimated scf accuracy < 0.18957238 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs total energy = -873.35388026 Ry Harris-Foulkes estimate = -873.35514994 Ry estimated scf accuracy < 0.00510119 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 3.3 total cpu time spent up to now is 79.8 secs total energy = -873.35477141 Ry Harris-Foulkes estimate = -873.35480823 Ry estimated scf accuracy < 0.00011025 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 2.4 total cpu time spent up to now is 88.2 secs total energy = -873.35479321 Ry Harris-Foulkes estimate = -873.35479622 Ry estimated scf accuracy < 0.00001140 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.3 total cpu time spent up to now is 96.4 secs total energy = -873.35479470 Ry Harris-Foulkes estimate = -873.35479504 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.8 total cpu time spent up to now is 105.2 secs total energy = -873.35479492 Ry Harris-Foulkes estimate = -873.35479497 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12589 PWs) bands (ev): -67.2290 -67.2290 -38.6585 -38.6585 -28.9322 -28.9322 -28.8724 -28.8724 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -6.1262 -6.1262 -4.9770 -4.9770 -4.8900 -4.8900 -4.8652 -4.8652 1.4061 1.4061 1.8525 1.8525 2.7905 2.7905 3.2415 3.2415 3.2524 3.2524 3.3440 3.3440 3.9061 3.9061 4.1626 4.1626 4.1897 4.1897 4.2404 4.2404 4.7583 4.7583 4.8280 4.8280 5.1055 5.1055 5.1109 5.1109 5.1781 5.1781 5.3060 5.3060 5.5647 5.5647 5.6269 5.6269 5.8586 5.8586 6.4717 6.4717 6.5242 6.5242 6.9344 6.9344 8.5417 8.5417 8.5814 8.5814 8.8412 8.8412 9.3533 9.3533 9.3996 9.3996 10.2426 10.2426 12.9369 12.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2073 ( 12576 PWs) bands (ev): -67.2290 -67.2290 -38.6585 -38.6585 -28.9322 -28.9322 -28.8725 -28.8725 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -6.0368 -6.0368 -5.0274 -5.0274 -4.9285 -4.9285 -4.8904 -4.8904 1.4871 1.4871 1.9541 1.9541 2.8554 2.8554 3.1683 3.1683 3.2282 3.2282 3.2931 3.2931 3.7488 3.7488 4.2206 4.2206 4.2427 4.2427 4.3041 4.3041 4.7643 4.7643 4.8517 4.8517 4.9111 4.9111 5.1479 5.1479 5.2382 5.2382 5.3749 5.3749 5.4276 5.4276 5.4789 5.4789 5.6793 5.6793 6.5215 6.5215 6.5581 6.5581 6.6641 6.6641 8.5091 8.5091 8.6900 8.6900 8.9823 8.9823 9.3709 9.3709 9.4058 9.4058 10.8118 10.8118 13.0889 13.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4146 ( 12596 PWs) bands (ev): -67.2290 -67.2290 -38.6585 -38.6585 -28.9321 -28.9321 -28.8727 -28.8727 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.8269 -5.8269 -5.2573 -5.2573 -4.9476 -4.9476 -4.8912 -4.8912 1.6412 1.6412 2.2396 2.2396 2.6274 2.6274 3.1814 3.1814 3.2403 3.2403 3.3481 3.3481 3.5056 3.5056 4.2840 4.2840 4.3020 4.3020 4.4136 4.4136 4.5244 4.5244 4.8758 4.8758 4.9246 4.9246 5.1241 5.1241 5.2196 5.2196 5.2332 5.2332 5.2870 5.2870 5.3970 5.3970 5.5044 5.5044 6.2984 6.2984 6.5951 6.5951 6.6410 6.6410 8.5018 8.5018 8.8070 8.8070 9.2084 9.2084 9.3693 9.3693 9.4263 9.4263 11.7250 11.7250 13.0532 13.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000-0.0000 ( 12561 PWs) bands (ev): -67.2290 -67.2290 -38.6585 -38.6585 -28.9326 -28.9325 -28.8726 -28.8726 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -6.0316 -6.0314 -5.0587 -5.0558 -4.9301 -4.9114 -4.8823 -4.8606 1.5665 1.5844 2.0080 2.0132 2.7750 2.8377 3.1627 3.1797 3.2964 3.3322 3.3701 3.4054 3.8487 3.8761 3.9224 3.9485 4.2515 4.2743 4.3214 4.3807 4.5709 4.6100 4.6771 4.6834 4.8925 5.0262 5.1411 5.1488 5.1868 5.1935 5.2850 5.2953 5.4047 5.4309 5.5851 5.6825 5.8698 5.8823 6.2661 6.2755 6.4343 6.4683 6.9008 6.9159 8.4602 8.4702 8.6917 8.6949 9.0069 9.0153 9.2846 9.2872 9.4411 9.4664 10.8874 10.8971 12.9940 13.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000 0.2073 ( 12550 PWs) bands (ev): -67.2290 -67.2290 -38.6585 -38.6585 -28.9325 -28.9325 -28.8726 -28.8726 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.9478 -5.9467 -5.0719 -5.0464 -4.9835 -4.9732 -4.9203 -4.9031 1.6311 1.6491 2.0827 2.0934 2.8405 2.9039 2.9954 3.0002 3.2836 3.3179 3.4208 3.4504 3.7025 3.7313 3.9629 4.0307 4.1994 4.2708 4.3928 4.4107 4.5483 4.5911 4.6620 4.7046 4.8548 4.9777 5.0017 5.0285 5.1983 5.2412 5.2682 5.2952 5.3198 5.3854 5.5615 5.6328 5.9171 5.9237 6.2584 6.3090 6.3786 6.4307 6.7662 6.7937 8.5546 8.5957 8.6798 8.8265 8.9185 9.1828 9.3485 9.3741 9.4571 9.5107 11.2284 11.2339 13.1764 13.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000 0.4146 ( 12572 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9325 -28.9325 -28.8728 -28.8728 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.7507 -5.7493 -5.2426 -5.2130 -5.0225 -4.9914 -4.9478 -4.9256 1.7518 1.7690 2.3074 2.3230 2.6621 2.6711 2.9561 3.0034 3.2427 3.2550 3.4743 3.4953 3.5722 3.5891 3.9561 4.0707 4.1617 4.2441 4.3994 4.4295 4.5781 4.5829 4.6670 4.6931 4.7427 4.8174 4.8697 4.9893 5.1402 5.1628 5.2291 5.2883 5.3290 5.3766 5.5673 5.6062 5.7995 5.8119 6.2079 6.2591 6.4543 6.4879 6.6614 6.6977 8.5541 8.7185 8.8092 8.9554 9.1487 9.2536 9.2654 9.3759 9.4874 9.6734 11.9243 11.9376 13.3191 13.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000-0.0000 ( 12567 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9332 -28.9332 -28.8728 -28.8728 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.7976 -5.7973 -5.3181 -5.3175 -4.9355 -4.9210 -4.8805 -4.8655 1.9424 1.9757 2.4375 2.4451 2.5526 2.5939 3.2718 3.2886 3.4162 3.4330 3.4408 3.4630 3.5130 3.5399 3.7796 3.8173 4.0027 4.0706 4.3183 4.3661 4.4343 4.4580 4.6325 4.6360 4.8321 4.8787 4.9981 5.0655 5.0969 5.1282 5.2863 5.3336 5.3498 5.4256 5.5508 5.6068 5.6214 5.7137 6.0190 6.0383 6.6251 6.6367 6.8138 6.8231 8.2549 8.2578 8.8432 8.8570 9.2790 9.3073 9.3474 9.3677 9.5117 9.5167 11.9340 11.9395 12.8851 12.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000 0.2073 ( 12558 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9332 -28.9332 -28.8729 -28.8729 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.7285 -5.7268 -5.2951 -5.2676 -4.9993 -4.9740 -4.9294 -4.9142 1.9486 1.9778 2.4336 2.4455 2.6033 2.6372 3.1292 3.1609 3.3339 3.3618 3.4474 3.5248 3.6496 3.6766 3.7092 3.7429 3.9435 3.9747 4.2667 4.3352 4.4079 4.4565 4.5637 4.5800 4.8427 4.9136 4.9414 4.9770 5.1537 5.1923 5.2744 5.2980 5.3815 5.4259 5.5709 5.5966 5.6871 5.7213 6.1549 6.1823 6.5206 6.5317 6.7926 6.8001 8.4187 8.5849 8.7873 8.9350 9.1880 9.3033 9.3520 9.4725 9.5153 9.6166 12.1087 12.1189 13.0757 13.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000 0.4146 ( 12550 PWs) bands (ev): -67.2290 -67.2290 -38.6587 -38.6587 -28.9331 -28.9331 -28.8730 -28.8730 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.5697 -5.5677 -5.2289 -5.1828 -5.1372 -5.1149 -5.0361 -5.0013 1.9470 1.9655 2.4446 2.4510 2.7206 2.7667 2.9532 3.0129 3.2635 3.2948 3.3689 3.4213 3.5993 3.6427 3.8166 3.8510 3.9067 3.9220 4.2607 4.3355 4.4053 4.4344 4.5083 4.5307 4.7604 4.7922 4.8985 4.9886 5.0996 5.1886 5.2881 5.3070 5.3465 5.3908 5.5928 5.6650 5.6956 5.7247 6.3161 6.3304 6.3370 6.3612 6.8931 6.8961 8.7585 8.8044 8.8753 8.9415 9.1665 9.1899 9.4375 9.6351 9.6823 9.7657 12.4699 12.4917 13.1548 13.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000-0.0000 ( 12559 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9329 -28.9329 -28.8727 -28.8727 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.9420 -5.9405 -5.0791 -5.0542 -4.9957 -4.9922 -4.9071 -4.8789 1.7202 1.7425 2.1449 2.1591 2.7885 2.8625 3.1782 3.2093 3.2343 3.2588 3.4038 3.4361 3.7722 3.8186 3.9232 3.9889 4.0455 4.0501 4.4003 4.4264 4.5193 4.5551 4.5955 4.6165 4.9289 4.9306 4.9820 5.0603 5.1769 5.2313 5.2369 5.2972 5.3814 5.3882 5.4832 5.4981 5.8550 5.9161 6.1398 6.1967 6.6011 6.6141 6.8219 6.8352 8.5030 8.5900 8.6433 8.6567 9.0385 9.0464 9.1631 9.3699 9.6105 9.6270 11.2943 11.3119 13.1083 13.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000 0.2073 ( 12554 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9329 -28.9329 -28.8728 -28.8728 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.8627 -5.8624 -5.0791 -5.0725 -4.9969 -4.9953 -4.9684 -4.9639 1.7679 1.7898 2.1865 2.1951 2.7890 2.8544 3.0145 3.0298 3.2336 3.2467 3.5356 3.5507 3.6677 3.7029 3.9204 3.9601 4.0510 4.0691 4.4079 4.4580 4.5165 4.5212 4.5606 4.6361 4.8388 4.8481 4.9587 5.0673 5.1399 5.2038 5.2424 5.2697 5.3580 5.4057 5.4419 5.4548 5.8447 5.9228 6.2717 6.3006 6.5427 6.5524 6.7736 6.7929 8.6397 8.6522 8.7401 8.7603 9.0240 9.0403 9.4542 9.5099 9.5679 9.6438 11.4162 11.4179 13.0990 13.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2000 0.4146 ( 12579 PWs) bands (ev): -67.2290 -67.2290 -38.6586 -38.6586 -28.9329 -28.9329 -28.8729 -28.8729 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.6795 -5.6792 -5.2272 -5.1850 -5.0622 -5.0188 -4.9876 -4.9806 1.8561 1.8774 2.3064 2.3104 2.6502 2.6672 2.9461 2.9649 3.2341 3.2460 3.4636 3.4836 3.6344 3.6594 3.9145 3.9637 4.0744 4.0898 4.3565 4.4103 4.5033 4.5349 4.5846 4.6327 4.7064 4.7353 4.9076 5.0654 5.0974 5.1410 5.1460 5.2658 5.3365 5.3872 5.4376 5.5209 5.8752 5.9572 6.2856 6.2857 6.5670 6.5722 6.7366 6.7524 8.6747 8.7918 8.8259 8.9328 9.1837 9.2684 9.4617 9.4654 9.6221 9.7289 11.8286 11.8380 13.1914 13.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000-0.0000 ( 12537 PWs) bands (ev): -67.2290 -67.2290 -38.6587 -38.6587 -28.9336 -28.9336 -28.8729 -28.8729 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4503 -20.4503 -20.4489 -20.4489 -5.7194 -5.7172 -5.2931 -5.2695 -5.0103 -4.9719 -4.9425 -4.9104 2.0768 2.1133 2.5257 2.5430 2.5918 2.6267 3.2391 3.2656 3.3038 3.3384 3.4109 3.4207 3.5731 3.5926 3.7536 3.7825 3.9973 4.0690 4.2229 4.2335 4.3195 4.3407 4.6199 4.6783 4.7646 4.8221 4.9561 4.9749 5.1390 5.1827 5.2465 5.2597 5.3137 5.3549 5.4452 5.4726 5.6196 5.6706 6.3304 6.3764 6.6019 6.6246 6.7087 6.7202 8.3357 8.4765 8.7457 8.8286 9.1908 9.1994 9.3500 9.5289 9.6450 9.7620 12.1047 12.1131 13.0490 13.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000 0.2073 ( 12554 PWs) bands (ev): -67.2290 -67.2290 -38.6587 -38.6587 -28.9335 -28.9335 -28.8730 -28.8730 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4503 -20.4502 -20.4489 -20.4489 -5.6558 -5.6552 -5.2710 -5.2355 -5.0493 -5.0013 -4.9792 -4.9678 2.0588 2.0904 2.4298 2.4450 2.6068 2.6357 3.0980 3.1192 3.2842 3.3231 3.4723 3.5391 3.6453 3.6673 3.7086 3.7482 3.9593 3.9981 4.1987 4.2476 4.3323 4.3510 4.5961 4.6126 4.7474 4.7952 4.9200 4.9932 5.1384 5.1967 5.2283 5.2559 5.2933 5.3464 5.4808 5.5228 5.6074 5.6672 6.4359 6.4746 6.5943 6.6146 6.7723 6.7865 8.5552 8.6804 8.7599 8.8573 9.1623 9.2735 9.5483 9.5941 9.6964 9.7630 12.0121 12.0224 12.8922 12.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4000 0.4146 ( 12551 PWs) bands (ev): -67.2290 -67.2290 -38.6587 -38.6587 -28.9335 -28.9335 -28.8731 -28.8731 -22.7375 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4502 -20.4502 -20.4489 -20.4489 -5.5139 -5.5135 -5.2245 -5.1827 -5.1370 -5.1121 -5.0641 -5.0360 2.0107 2.0291 2.3250 2.3374 2.6323 2.6609 2.9601 2.9945 3.2637 3.2918 3.4375 3.4784 3.6048 3.6504 3.8230 3.8722 3.9332 3.9895 4.2173 4.2426 4.3334 4.3622 4.5483 4.5777 4.6743 4.7441 4.8678 4.9911 5.0246 5.1599 5.1942 5.2411 5.3028 5.3850 5.5230 5.5682 5.6427 5.7122 6.4989 6.5059 6.6465 6.6640 6.9396 6.9432 8.7321 8.7612 8.9561 8.9739 9.3096 9.3923 9.6045 9.7479 9.7853 9.8587 12.0470 12.0610 12.7136 12.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 12524 PWs) bands (ev): -67.2290 -67.2290 -38.6588 -38.6588 -28.9342 -28.9342 -28.8731 -28.8731 -22.7376 -22.7375 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4503 -20.4503 -20.4489 -20.4489 -5.5254 -5.5213 -5.2347 -5.2095 -5.1533 -5.1491 -5.0390 -5.0048 2.3452 2.3780 2.5613 2.5898 2.8285 2.8460 3.1754 3.2173 3.2546 3.3018 3.3061 3.3203 3.6455 3.6686 3.7045 3.7262 3.8276 3.8428 4.1143 4.1533 4.2131 4.2202 4.3784 4.3943 4.8922 4.9073 4.9823 5.0077 5.0936 5.1139 5.1762 5.1799 5.2253 5.2733 5.3597 5.3658 5.5177 5.5643 6.4622 6.4854 6.5540 6.5542 6.8824 6.8890 8.5131 8.6305 8.7698 8.8156 9.1363 9.1391 9.6247 9.8118 9.8321 9.8457 12.3916 12.4047 12.8516 12.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2073 ( 12549 PWs) bands (ev): -67.2290 -67.2290 -38.6588 -38.6588 -28.9342 -28.9342 -28.8732 -28.8732 -22.7376 -22.7376 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4503 -20.4503 -20.4489 -20.4489 -5.4810 -5.4793 -5.2283 -5.2083 -5.1482 -5.1442 -5.0592 -5.0342 2.2688 2.2940 2.4091 2.4264 2.5746 2.5777 3.1778 3.2246 3.2474 3.2519 3.5666 3.5884 3.6151 3.6343 3.7528 3.7643 3.8111 3.8362 4.1405 4.1792 4.2198 4.2357 4.3967 4.4000 4.8367 4.9045 4.9640 4.9894 5.0219 5.1057 5.1566 5.1726 5.2135 5.2283 5.3799 5.3817 5.5265 5.5796 6.6483 6.6580 6.7313 6.7339 6.9068 6.9151 8.6676 8.7266 8.8567 8.8612 9.3103 9.3471 9.7176 9.8551 9.8617 9.8934 12.0561 12.0709 12.4739 12.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4146 ( 12563 PWs) bands (ev): -67.2290 -67.2290 -38.6588 -38.6588 -28.9341 -28.9341 -28.8734 -28.8734 -22.7376 -22.7376 -22.6925 -22.6925 -22.6859 -22.6859 -20.5080 -20.5080 -20.4670 -20.4670 -20.4503 -20.4503 -20.4489 -20.4489 -5.3881 -5.3879 -5.2239 -5.2180 -5.1454 -5.1432 -5.0975 -5.0906 2.1313 2.1480 2.1714 2.1862 2.3889 2.4028 3.1329 3.1794 3.2257 3.2376 3.5453 3.5721 3.7154 3.7272 3.7939 3.8172 3.9171 3.9207 4.1836 4.2119 4.2353 4.2992 4.3858 4.4196 4.7662 4.8763 4.9075 4.9260 4.9940 5.0763 5.1375 5.1403 5.1642 5.2294 5.4036 5.4076 5.5492 5.6057 6.8783 6.8831 7.0163 7.0245 7.0384 7.0441 8.8429 8.8774 8.9098 8.9540 9.6719 9.6810 9.8585 9.9071 9.9225 9.9725 11.6855 11.6930 11.9972 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7090 ev ! total energy = -873.35479494 Ry Harris-Foulkes estimate = -873.35479494 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -668.12733486 Ry hartree contribution = 382.01588056 Ry xc contribution = -151.73700731 Ry ewald contribution = -435.50633332 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cu2WS4.save init_run : 6.70s CPU 3.66s WALL ( 1 calls) electrons : 168.52s CPU 98.16s WALL ( 1 calls) Called by init_run: wfcinit : 4.92s CPU 2.61s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 136.16s CPU 80.85s WALL ( 11 calls) sum_band : 24.98s CPU 13.33s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.18s CPU 0.08s WALL ( 11 calls) newd : 7.58s CPU 4.07s WALL ( 11 calls) mix_rho : 0.17s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.26s WALL ( 414 calls) cegterg : 129.57s CPU 77.44s WALL ( 198 calls) Called by sum_band: sum_band:bec : 4.58s CPU 2.33s WALL ( 198 calls) addusdens : 0.88s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 91.97s CPU 52.71s WALL ( 782 calls) s_psi : 6.74s CPU 3.75s WALL ( 782 calls) g_psi : 0.12s CPU 0.07s WALL ( 566 calls) cdiaghg : 21.68s CPU 14.93s WALL ( 746 calls) cegterg:over : 4.74s CPU 3.11s WALL ( 566 calls) cegterg:upda : 3.58s CPU 2.10s WALL ( 566 calls) cegterg:last : 1.05s CPU 0.91s WALL ( 216 calls) cdiaghg:chol : 0.96s CPU 0.67s WALL ( 746 calls) cdiaghg:inve : 0.60s CPU 0.41s WALL ( 746 calls) cdiaghg:para : 1.14s CPU 0.87s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 74.87s CPU 43.06s WALL ( 782 calls) h_psi:vnl : 16.89s CPU 9.54s WALL ( 782 calls) add_vuspsi : 10.46s CPU 5.87s WALL ( 782 calls) General routines calbec : 9.11s CPU 5.02s WALL ( 980 calls) fft : 0.46s CPU 0.25s WALL ( 211 calls) fftw : 88.12s CPU 50.07s WALL ( 230840 calls) Parallel routines fft_scatter : 59.45s CPU 34.02s WALL ( 231051 calls) PWSCF : 3m 1.25s CPU 1m58.31s WALL This run was terminated on: 20:31:40 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=