Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:19: 5 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 89 23 5605 4213 585 Max 108 90 24 5612 4239 592 Sum 3877 3217 859 201895 152087 21211 bravais-lattice index = 14 lattice parameter (alat) = 13.1865 a.u. unit-cell volume = 2051.4649 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 13.186508 celldm(2)= 1.000000 celldm(3)= 1.033104 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.033104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.967957 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Na 9.00 22.98980 Na( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5165520 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5165520 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5165520 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5165520 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5165520 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5165520 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3226522), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3226522), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3226522), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3226522), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 201895 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 152087 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.21 Mb ( 1074, 196) NL pseudopotentials 4.69 Mb ( 537, 572) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5612) G-vector shells 0.02 Mb ( 2471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.85 Mb ( 1074, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 3.42 Mb ( 572, 2, 196) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 163.98492, renormalised to 164.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 2.6 total cpu time spent up to now is 35.4 secs total energy = -1546.60654192 Ry Harris-Foulkes estimate = -1547.19250043 Ry estimated scf accuracy < 0.81235396 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 5.0 total cpu time spent up to now is 54.3 secs total energy = -1546.46348269 Ry Harris-Foulkes estimate = -1547.59765049 Ry estimated scf accuracy < 2.95365175 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.8 total cpu time spent up to now is 69.5 secs total energy = -1546.93880677 Ry Harris-Foulkes estimate = -1547.05600515 Ry estimated scf accuracy < 0.30907438 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -1546.99264884 Ry Harris-Foulkes estimate = -1547.01133468 Ry estimated scf accuracy < 0.05129939 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 3.4 total cpu time spent up to now is 97.4 secs total energy = -1547.00120719 Ry Harris-Foulkes estimate = -1547.00507261 Ry estimated scf accuracy < 0.01037937 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-06, avg # of iterations = 3.2 total cpu time spent up to now is 111.5 secs total energy = -1547.00320653 Ry Harris-Foulkes estimate = -1547.00355621 Ry estimated scf accuracy < 0.00127099 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 123.5 secs total energy = -1547.00337060 Ry Harris-Foulkes estimate = -1547.00338295 Ry estimated scf accuracy < 0.00002772 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.1 total cpu time spent up to now is 139.5 secs total energy = -1547.00338058 Ry Harris-Foulkes estimate = -1547.00338105 Ry estimated scf accuracy < 0.00000292 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 1.9 total cpu time spent up to now is 150.7 secs total energy = -1547.00338091 Ry Harris-Foulkes estimate = -1547.00338091 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-11, avg # of iterations = 3.8 total cpu time spent up to now is 166.9 secs total energy = -1547.00338095 Ry Harris-Foulkes estimate = -1547.00338095 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 2.1 total cpu time spent up to now is 180.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19031 PWs) bands (ev): -44.0990 -44.0990 -44.0979 -44.0979 -16.1610 -16.1610 -16.1565 -16.1565 -15.9925 -15.9925 -15.9872 -15.9872 -15.9785 -15.9785 -15.9560 -15.9560 -6.1505 -6.1505 -5.5862 -5.5862 -5.3283 -5.3283 -5.3251 -5.3251 -5.2915 -5.2915 -5.2873 -5.2873 -0.5951 -0.5951 0.6523 0.6523 1.1146 1.1146 1.1623 1.1623 1.3964 1.3964 1.5171 1.5171 1.5277 1.5277 2.0193 2.0193 2.0313 2.0313 2.1587 2.1587 2.1804 2.1804 2.1950 2.1950 2.5469 2.5469 2.5826 2.5826 2.5903 2.5903 2.5903 2.5903 2.8924 2.8924 2.8960 2.8960 3.1271 3.1271 3.1525 3.1525 3.3653 3.3653 3.5822 3.5822 3.6180 3.6180 3.6989 3.6989 3.7904 3.7904 3.8650 3.8650 3.9413 3.9413 4.0895 4.0895 4.1222 4.1222 4.1451 4.1451 4.1720 4.1720 4.1942 4.1942 4.2192 4.2192 4.4066 4.4066 4.4270 4.4270 4.4275 4.4275 4.5448 4.5448 4.5701 4.5701 4.6536 4.6536 4.7736 4.7736 4.8058 4.8058 4.8990 4.8990 5.1576 5.1576 5.1821 5.1821 5.1943 5.1943 5.2196 5.2196 5.2516 5.2516 5.3705 5.3705 5.3852 5.3852 5.4634 5.4634 5.4672 5.4672 5.4725 5.4725 5.6995 5.6995 5.7796 5.7796 5.8043 5.8043 5.8282 5.8282 5.9784 5.9784 6.0344 6.0344 6.0741 6.0741 6.1360 6.1360 6.1462 6.1462 6.3816 6.3816 6.4008 6.4008 6.5947 6.5947 6.9105 6.9105 7.0104 7.0104 7.0683 7.0683 7.3350 7.3350 7.3595 7.3595 8.0641 8.0641 8.7520 8.7520 9.5581 9.5581 11.2927 11.2927 11.5290 11.5290 11.5328 11.5328 11.6241 11.6241 11.6507 11.6507 11.9914 11.9914 12.2558 12.2558 12.3102 12.3102 13.0007 13.0007 13.0046 13.0046 13.2742 13.2742 13.3479 13.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7229 0.7229 0.3018 0.3018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3227 ( 18954 PWs) bands (ev): -44.0987 -44.0987 -44.0982 -44.0982 -16.1595 -16.1595 -16.1573 -16.1573 -15.9911 -15.9911 -15.9885 -15.9884 -15.9731 -15.9731 -15.9618 -15.9618 -6.0251 -6.0249 -5.7452 -5.7450 -5.3686 -5.3643 -5.3510 -5.3462 -5.2666 -5.2641 -5.2473 -5.2442 -0.2631 -0.2630 0.3807 0.3825 1.0733 1.0756 1.1007 1.1008 1.2299 1.2391 1.4183 1.4283 1.4321 1.4338 1.6357 1.6368 2.0743 2.0877 2.4914 2.5023 2.5047 2.5068 2.5215 2.5274 2.5324 2.5546 2.6095 2.6270 2.6323 2.6437 2.7951 2.8145 2.9321 2.9682 2.9967 3.0034 3.0532 3.0747 3.1975 3.2252 3.2391 3.2570 3.3460 3.3469 3.3842 3.4260 3.5399 3.5577 3.6867 3.7382 3.7575 3.8261 3.8718 3.8855 3.9125 3.9373 3.9378 3.9499 3.9654 3.9740 4.2231 4.2597 4.2825 4.3300 4.3436 4.3454 4.4233 4.4382 4.4842 4.4969 4.5640 4.5934 4.6490 4.6727 4.6810 4.6843 4.7389 4.7494 4.7766 4.8442 4.8616 4.8781 4.8784 4.9087 5.1229 5.1486 5.1489 5.1554 5.1846 5.1898 5.1962 5.2105 5.2546 5.2840 5.2921 5.2977 5.3504 5.3781 5.3999 5.4175 5.4437 5.4612 5.4721 5.4838 5.4911 5.5101 5.5117 5.5253 5.5526 5.5993 5.6620 5.6894 5.8175 5.8262 5.8414 5.8697 6.2195 6.2404 6.2696 6.2815 6.4510 6.4539 6.5352 6.5390 6.7263 6.7630 6.7750 6.8173 7.0834 7.1044 7.1337 7.1472 7.2318 7.2644 7.2791 7.3073 7.4089 7.4105 8.2348 8.2532 9.4684 9.4757 9.9031 9.9470 9.9710 10.0060 10.1344 10.1462 10.7102 10.7208 11.3813 11.3907 11.4898 11.5117 11.7111 11.7251 12.7655 12.7683 12.8716 12.8807 13.1038 13.1279 13.2783 13.2963 13.3040 13.3616 13.4077 13.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9979 0.9938 0.9526 0.0114 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 19028 PWs) bands (ev): -44.0990 -44.0990 -44.0979 -44.0979 -16.1610 -16.1610 -16.1565 -16.1565 -15.9924 -15.9924 -15.9872 -15.9872 -15.9786 -15.9786 -15.9560 -15.9560 -6.0420 -6.0420 -5.5312 -5.5306 -5.4617 -5.4617 -5.3913 -5.3908 -5.3011 -5.3010 -5.2826 -5.2824 -0.4487 -0.4474 0.5089 0.5134 1.1107 1.1184 1.1293 1.1365 1.3890 1.3958 1.4154 1.4173 1.4682 1.4730 1.8128 1.8210 1.8598 1.8617 2.3190 2.3243 2.4023 2.4141 2.4731 2.4785 2.5559 2.5604 2.5768 2.5859 2.6121 2.6163 2.6379 2.6446 2.8458 2.8531 2.9880 2.9904 3.0439 3.0442 3.1769 3.1794 3.2550 3.2620 3.5089 3.5191 3.5603 3.5610 3.6262 3.6277 3.6898 3.6993 3.7986 3.8199 3.8340 3.8434 4.0266 4.0266 4.0791 4.1118 4.1305 4.1825 4.2307 4.2629 4.2689 4.3017 4.3221 4.3256 4.3768 4.4050 4.5025 4.5027 4.5583 4.5583 4.5825 4.5993 4.6176 4.6375 4.7975 4.8181 4.8832 4.8904 4.8956 4.9482 4.9544 4.9910 5.1516 5.1590 5.1681 5.1851 5.1983 5.2096 5.2266 5.2278 5.2687 5.2884 5.3463 5.3807 5.4290 5.4372 5.4507 5.4582 5.4639 5.4647 5.4940 5.5211 5.6776 5.6996 5.7185 5.7260 5.7814 5.8047 5.8730 5.8823 5.9393 5.9423 5.9582 5.9780 6.0458 6.0534 6.0653 6.0909 6.2158 6.2259 6.2333 6.2454 6.5649 6.5688 6.6606 6.6641 6.7281 6.7350 6.8397 6.8450 6.9206 6.9255 7.1267 7.1418 7.4299 7.4443 8.1409 8.1509 9.3120 9.3140 9.9807 9.9994 10.5832 10.5880 10.7056 10.7238 10.8603 10.8636 11.2714 11.2864 12.0558 12.0737 12.1080 12.1144 12.1748 12.1882 12.2107 12.2165 12.7741 12.7956 13.0205 13.0318 13.1646 13.1805 13.3707 13.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3227 ( 18981 PWs) bands (ev): -44.0988 -44.0988 -44.0982 -44.0982 -16.1596 -16.1596 -16.1573 -16.1573 -15.9911 -15.9911 -15.9885 -15.9884 -15.9732 -15.9732 -15.9619 -15.9619 -5.9287 -5.9284 -5.6780 -5.6775 -5.4408 -5.4403 -5.3740 -5.3733 -5.3351 -5.3349 -5.2761 -5.2757 -0.2157 -0.2153 0.2569 0.2599 1.0679 1.0733 1.0834 1.0862 1.2533 1.2570 1.3844 1.3892 1.4806 1.4855 1.8812 1.8830 1.9681 1.9800 2.3340 2.3466 2.4956 2.5147 2.5199 2.5338 2.6012 2.6118 2.6355 2.6391 2.6482 2.6581 2.8308 2.8337 2.8775 2.8957 2.9959 3.0111 3.0393 3.0742 3.1273 3.1554 3.2006 3.2046 3.2884 3.3062 3.4789 3.4981 3.5580 3.5651 3.6308 3.6314 3.7160 3.7369 3.8990 3.9262 3.9713 3.9824 4.0234 4.0414 4.0871 4.1644 4.2438 4.2815 4.3088 4.3276 4.3383 4.3598 4.3747 4.4176 4.4832 4.5145 4.5651 4.5834 4.6651 4.6672 4.7049 4.7549 4.7980 4.8533 4.8885 4.9353 4.9503 4.9760 5.0171 5.0721 5.1231 5.1317 5.1445 5.1475 5.1595 5.1718 5.1858 5.1955 5.2875 5.2952 5.3178 5.3438 5.3901 5.3977 5.4211 5.4497 5.4598 5.4651 5.4885 5.4914 5.5232 5.5517 5.5837 5.6036 5.6345 5.6493 5.7971 5.8016 5.8327 5.8505 5.9136 5.9408 6.1750 6.1810 6.2696 6.3222 6.3300 6.3492 6.4653 6.4923 6.5526 6.5751 6.6383 6.6525 6.7570 6.7607 6.8424 6.8505 6.9270 6.9383 7.0363 7.0510 7.7809 7.7945 8.2850 8.2944 9.7279 9.7422 9.9384 9.9569 10.3138 10.3278 10.5342 10.5397 10.5754 10.5945 11.2893 11.3123 11.5328 11.5428 11.6781 11.6881 12.0219 12.0424 12.3685 12.3817 12.6602 12.6669 12.8438 12.8646 13.0046 13.0198 13.2507 13.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 19004 PWs) bands (ev): -44.0990 -44.0990 -44.0979 -44.0979 -16.1610 -16.1610 -16.1564 -16.1564 -15.9924 -15.9924 -15.9872 -15.9872 -15.9786 -15.9786 -15.9560 -15.9560 -5.8065 -5.8065 -5.7165 -5.7165 -5.4455 -5.4455 -5.4302 -5.4302 -5.3314 -5.3314 -5.3201 -5.3201 -0.2042 -0.2042 0.2544 0.2544 1.1023 1.1023 1.1209 1.1209 1.3473 1.3473 1.3832 1.3832 1.4279 1.4279 1.8108 1.8108 1.8155 1.8155 2.3916 2.3916 2.5329 2.5329 2.5508 2.5508 2.5816 2.5816 2.6227 2.6227 2.6419 2.6419 2.6938 2.6938 2.7712 2.7712 2.9160 2.9160 3.0293 3.0293 3.2265 3.2265 3.4037 3.4037 3.4334 3.4334 3.4510 3.4510 3.5452 3.5452 3.6272 3.6272 3.6418 3.6418 3.7400 3.7400 4.0084 4.0084 4.1182 4.1182 4.1860 4.1860 4.2547 4.2547 4.3075 4.3075 4.4162 4.4162 4.4323 4.4323 4.5068 4.5068 4.5648 4.5648 4.6072 4.6072 4.6762 4.6762 4.9908 4.9908 5.0527 5.0527 5.0606 5.0606 5.1200 5.1200 5.1662 5.1662 5.1716 5.1716 5.2419 5.2419 5.2519 5.2519 5.3478 5.3478 5.3928 5.3928 5.4256 5.4256 5.4660 5.4660 5.5307 5.5307 5.5560 5.5560 5.6312 5.6312 5.6658 5.6658 5.8028 5.8028 5.8281 5.8281 5.8494 5.8494 5.9944 5.9944 6.1036 6.1036 6.1686 6.1686 6.2834 6.2834 6.3159 6.3159 6.4238 6.4238 6.4859 6.4859 6.5532 6.5532 6.7845 6.7845 6.8431 6.8431 6.9335 6.9335 7.9745 7.9745 7.9966 7.9966 9.6953 9.6953 9.7712 9.7712 10.1000 10.1000 10.2265 10.2265 10.8364 10.8364 10.9840 10.9840 11.7709 11.7709 11.9878 11.9878 12.0819 12.0819 12.5163 12.5163 12.5636 12.5636 12.6578 12.6578 12.9676 12.9676 13.4057 13.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3227 ( 19014 PWs) bands (ev): -44.0988 -44.0988 -44.0982 -44.0982 -16.1596 -16.1596 -16.1573 -16.1573 -15.9911 -15.9911 -15.9886 -15.9885 -15.9733 -15.9732 -15.9619 -15.9619 -5.7337 -5.7331 -5.6495 -5.6489 -5.5292 -5.5273 -5.4513 -5.4510 -5.3788 -5.3785 -5.3272 -5.3266 -0.1310 -0.1306 0.1191 0.1198 1.0594 1.0601 1.0766 1.0766 1.2967 1.2976 1.3983 1.4037 1.5497 1.5504 1.8350 1.8399 2.0988 2.1028 2.2321 2.2407 2.4583 2.4683 2.5047 2.5186 2.6073 2.6103 2.6506 2.6517 2.7373 2.7386 2.7935 2.7939 2.8214 2.8330 2.9963 3.0097 3.0277 3.0306 3.1622 3.1727 3.2273 3.2380 3.2500 3.2567 3.3919 3.4185 3.5230 3.5332 3.5635 3.5828 3.7830 3.7987 3.9092 3.9161 3.9754 3.9774 4.0359 4.0595 4.1651 4.1797 4.2590 4.2634 4.3051 4.3300 4.4073 4.4146 4.4396 4.4580 4.5112 4.5303 4.5825 4.5843 4.6326 4.6799 4.6976 4.6998 4.9633 4.9759 5.0042 5.0471 5.0567 5.0597 5.0792 5.1006 5.1008 5.1219 5.1486 5.1517 5.1556 5.1729 5.1868 5.1976 5.3494 5.3539 5.3585 5.3740 5.3962 5.4115 5.4672 5.4763 5.5371 5.5376 5.6126 5.6203 5.6466 5.6650 5.6883 5.7039 5.7857 5.8360 5.8429 5.8526 5.9253 5.9309 6.0775 6.0841 6.1269 6.1469 6.1691 6.1709 6.2186 6.2451 6.3489 6.3505 6.4636 6.4888 6.5022 6.5023 6.5185 6.5228 6.6407 6.6730 6.7159 6.7284 6.7803 6.7948 7.7537 7.7571 8.2527 8.2556 10.0811 10.0852 10.1299 10.1480 10.2498 10.2626 10.5027 10.5214 10.6171 10.6217 11.0949 11.1125 11.4885 11.5141 11.7492 11.7534 11.8107 11.8311 11.8584 11.8884 12.2851 12.3051 12.5334 12.5501 12.8926 12.9073 13.2041 13.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 18985 PWs) bands (ev): -44.0990 -44.0990 -44.0980 -44.0980 -16.1610 -16.1610 -16.1564 -16.1564 -15.9924 -15.9924 -15.9872 -15.9872 -15.9786 -15.9786 -15.9559 -15.9559 -5.8534 -5.8534 -5.5859 -5.5858 -5.5370 -5.5366 -5.4416 -5.4414 -5.3501 -5.3497 -5.2836 -5.2836 -0.1947 -0.1925 0.2477 0.2517 1.1070 1.1132 1.1168 1.1212 1.3257 1.3264 1.3947 1.4007 1.4127 1.4174 1.8213 1.8230 1.8263 1.8293 2.3935 2.3955 2.5037 2.5155 2.5337 2.5350 2.5752 2.5796 2.6295 2.6312 2.6399 2.6461 2.6914 2.6955 2.8366 2.8432 2.8659 2.8837 3.0004 3.0235 3.2275 3.2388 3.3015 3.3257 3.3894 3.4004 3.5189 3.5294 3.6034 3.6093 3.6156 3.6159 3.6667 3.6846 3.6949 3.7158 4.0352 4.0618 4.0637 4.1324 4.1497 4.1724 4.2736 4.2874 4.3110 4.3385 4.3620 4.3642 4.4184 4.4353 4.5209 4.5341 4.5628 4.5811 4.5988 4.6359 4.6402 4.6744 4.9622 4.9762 5.0014 5.0138 5.0645 5.0848 5.1065 5.1287 5.1556 5.1619 5.1717 5.2069 5.2108 5.2516 5.2544 5.2620 5.3217 5.3447 5.3834 5.3837 5.4332 5.4355 5.4662 5.4740 5.5322 5.5497 5.5661 5.5668 5.5916 5.6026 5.7217 5.7463 5.7680 5.7686 5.8011 5.8151 5.8569 5.8659 5.9284 5.9795 6.1358 6.1378 6.1879 6.2069 6.2219 6.2532 6.2576 6.2700 6.4983 6.4999 6.5455 6.5463 6.6272 6.6292 6.8258 6.8373 6.8556 6.8658 6.9300 6.9325 7.8514 7.8662 8.0727 8.0897 9.7144 9.7162 9.8697 9.8868 9.9153 9.9382 10.0834 10.0905 10.3486 10.3572 11.2952 11.3033 11.6742 11.7009 11.9486 11.9552 12.1395 12.1431 12.3433 12.3507 12.6309 12.6310 13.0520 13.0596 13.1616 13.1675 13.3497 13.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3227 ( 19002 PWs) bands (ev): -44.0988 -44.0988 -44.0982 -44.0982 -16.1596 -16.1596 -16.1573 -16.1573 -15.9911 -15.9911 -15.9886 -15.9885 -15.9732 -15.9732 -15.9619 -15.9619 -5.7685 -5.7679 -5.6006 -5.6002 -5.5041 -5.5031 -5.4627 -5.4614 -5.3999 -5.3990 -5.3352 -5.3344 -0.1234 -0.1224 0.1179 0.1198 1.0620 1.0631 1.0781 1.0785 1.3002 1.3010 1.4003 1.4057 1.5385 1.5413 1.8391 1.8446 2.0756 2.0796 2.2468 2.2574 2.4444 2.4466 2.5440 2.5469 2.5862 2.5927 2.6369 2.6423 2.7505 2.7621 2.7638 2.7733 2.8418 2.8587 2.9512 2.9703 3.0207 3.0338 3.1260 3.1341 3.2263 3.2537 3.2923 3.3237 3.4026 3.4298 3.5304 3.5539 3.5805 3.6078 3.7488 3.7725 3.9111 3.9236 3.9901 3.9974 4.0029 4.0663 4.1044 4.1708 4.2700 4.2970 4.3326 4.3522 4.3898 4.4199 4.4287 4.4497 4.5031 4.5436 4.5661 4.5751 4.6361 4.6518 4.6806 4.7109 4.9450 4.9705 4.9861 5.0146 5.0516 5.0706 5.0790 5.1011 5.1196 5.1211 5.1399 5.1445 5.1569 5.1698 5.1873 5.2196 5.3194 5.3482 5.3631 5.3888 5.4105 5.4241 5.4621 5.4931 5.4987 5.5221 5.5674 5.5861 5.6464 5.6690 5.7165 5.7458 5.7547 5.8065 5.8103 5.8513 5.8749 5.9167 6.0386 6.0602 6.1357 6.1672 6.2051 6.2120 6.2526 6.2846 6.3735 6.3916 6.4607 6.4932 6.5129 6.5383 6.6085 6.6145 6.6657 6.6717 6.7423 6.7462 6.8305 6.8520 7.6973 7.7004 8.2707 8.2765 9.8912 9.8974 9.9534 9.9754 10.2706 10.2727 10.4970 10.5167 10.8145 10.8365 11.0543 11.0647 11.2837 11.3013 11.4814 11.4986 11.7811 11.7915 11.9401 11.9597 12.3279 12.3345 12.6247 12.6439 12.9624 12.9832 13.4165 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3481 ev ! total energy = -1547.00338095 Ry Harris-Foulkes estimate = -1547.00338095 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -930.30816979 Ry hartree contribution = 637.83490544 Ry xc contribution = -508.04098025 Ry ewald contribution = -746.48906809 Ry smearing contrib. (-TS) = -0.00006827 Ry convergence has been achieved in 11 iterations Writing output data file NaCu5S3.save init_run : 9.66s CPU 6.29s WALL ( 1 calls) electrons : 235.67s CPU 171.11s WALL ( 1 calls) Called by init_run: wfcinit : 7.24s CPU 4.86s WALL ( 1 calls) potinit : 0.38s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 179.13s CPU 140.32s WALL ( 12 calls) sum_band : 45.70s CPU 24.32s WALL ( 12 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.25s CPU 0.13s WALL ( 12 calls) newd : 10.85s CPU 6.39s WALL ( 12 calls) mix_rho : 0.25s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.29s CPU 0.69s WALL ( 200 calls) cegterg : 162.02s CPU 131.40s WALL ( 96 calls) Called by sum_band: sum_band:bec : 6.62s CPU 3.35s WALL ( 96 calls) addusdens : 5.02s CPU 3.27s WALL ( 12 calls) Called by *egterg: h_psi : 102.44s CPU 71.26s WALL ( 391 calls) s_psi : 14.47s CPU 14.43s WALL ( 391 calls) g_psi : 0.22s CPU 0.26s WALL ( 287 calls) cdiaghg : 24.64s CPU 25.08s WALL ( 375 calls) cegterg:over : 8.38s CPU 8.33s WALL ( 287 calls) cegterg:upda : 7.04s CPU 7.09s WALL ( 287 calls) cegterg:last : 2.86s CPU 2.86s WALL ( 96 calls) cdiaghg:chol : 1.59s CPU 1.66s WALL ( 375 calls) cdiaghg:inve : 1.19s CPU 1.24s WALL ( 375 calls) cdiaghg:para : 2.39s CPU 2.37s WALL ( 750 calls) Called by h_psi: h_psi:vloc : 73.96s CPU 45.08s WALL ( 391 calls) h_psi:vnl : 27.53s CPU 25.48s WALL ( 391 calls) add_vuspsi : 13.22s CPU 13.08s WALL ( 391 calls) General routines calbec : 26.82s CPU 18.77s WALL ( 487 calls) fft : 1.22s CPU 0.65s WALL ( 366 calls) ffts : 0.16s CPU 0.08s WALL ( 96 calls) fftw : 85.61s CPU 50.08s WALL ( 235548 calls) interpolate : 0.30s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 31.75s CPU 21.22s WALL ( 236010 calls) PWSCF : 4m11.68s CPU 3m 6.24s WALL This run was terminated on: 18:22:11 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=