Program PWSCF v.5.1.1 starts on 11Dec2015 at 8:17:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 38 10 1845 1252 184 Max 50 39 11 1848 1266 191 Sum 2383 1843 511 88633 60523 9033 bravais-lattice index = 14 lattice parameter (alat) = 12.0565 a.u. unit-cell volume = 1437.7817 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.056452 celldm(2)= 1.000000 celldm(3)= 0.947335 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.947335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.055592 ) PseudoPot. # 1 for S read from file: /home/autes/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 Cu read from file: /home/autes/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 PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 -6 -5 3s_v 5 -4 6 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2638981), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5277962), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2638981), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5277962), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2638981), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5277962), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2638981), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5277962), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.2638981), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 88633 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 60523 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 316, 106) NL pseudopotentials 0.98 Mb ( 158, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1848) G-vector shells 0.01 Mb ( 899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 316, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.99778, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 45.4 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 80.3 secs total energy = -639.52865942 Ry Harris-Foulkes estimate = -639.76895745 Ry estimated scf accuracy < 0.60978415 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-04, avg # of iterations = 4.1 total cpu time spent up to now is 101.0 secs total energy = -639.53647975 Ry Harris-Foulkes estimate = -639.65274835 Ry estimated scf accuracy < 0.41858864 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 116.8 secs total energy = -639.60992783 Ry Harris-Foulkes estimate = -639.64592381 Ry estimated scf accuracy < 0.19578907 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.0 secs total energy = -639.61229330 Ry Harris-Foulkes estimate = -639.62069393 Ry estimated scf accuracy < 0.03361459 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 4.1 total cpu time spent up to now is 147.8 secs total energy = -639.61573742 Ry Harris-Foulkes estimate = -639.62164290 Ry estimated scf accuracy < 0.03976070 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 160.3 secs total energy = -639.61796077 Ry Harris-Foulkes estimate = -639.61849432 Ry estimated scf accuracy < 0.00178977 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 4.7 total cpu time spent up to now is 181.2 secs total energy = -639.61801635 Ry Harris-Foulkes estimate = -639.61873602 Ry estimated scf accuracy < 0.00357893 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 194.8 secs total energy = -639.61844069 Ry Harris-Foulkes estimate = -639.61847092 Ry estimated scf accuracy < 0.00030591 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 1.2 total cpu time spent up to now is 207.7 secs total energy = -639.61842917 Ry Harris-Foulkes estimate = -639.61845399 Ry estimated scf accuracy < 0.00015424 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 220.2 secs total energy = -639.61844021 Ry Harris-Foulkes estimate = -639.61844169 Ry estimated scf accuracy < 0.00000585 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 240.9 secs total energy = -639.61844232 Ry Harris-Foulkes estimate = -639.61844321 Ry estimated scf accuracy < 0.00001008 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 255.5 secs total energy = -639.61844217 Ry Harris-Foulkes estimate = -639.61844256 Ry estimated scf accuracy < 0.00000259 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 268.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7531 PWs) bands (ev): -8.2908 -8.2908 -6.8309 -6.8309 -6.8278 -6.8278 -5.9068 -5.9068 -5.6558 -5.6558 -4.4318 -4.4318 -1.9254 -1.9254 -0.5862 -0.5862 0.6945 0.6945 0.7119 0.7119 1.0245 1.0245 2.1648 2.1648 2.4850 2.4850 2.4964 2.4964 2.8403 2.8403 2.8444 2.8444 3.0157 3.0157 3.0281 3.0281 3.2948 3.2948 3.3455 3.3455 3.3468 3.3468 3.8043 3.8043 3.9067 3.9067 3.9537 3.9537 4.9514 4.9514 4.9844 4.9844 5.1274 5.1274 5.2668 5.2668 5.4054 5.4054 5.4075 5.4075 5.4902 5.4902 5.6043 5.6043 5.8084 5.8084 5.8357 5.8357 5.8878 5.8878 5.8988 5.8988 6.0505 6.0505 6.1137 6.1137 6.2477 6.2477 6.3119 6.3119 6.3292 6.3292 7.2511 7.2511 7.8253 7.8253 8.3062 8.3062 8.3375 8.3375 9.7819 9.7819 9.7843 9.7843 10.1023 10.1023 10.2666 10.2666 10.3865 10.3865 10.4043 10.4043 11.7502 11.7502 12.0410 12.0410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2639 ( 7549 PWs) bands (ev): -8.2393 -8.2393 -6.8247 -6.8247 -6.8216 -6.8216 -6.0432 -6.0432 -5.6260 -5.6260 -4.4170 -4.4170 -2.0965 -2.0965 -0.4453 -0.4453 0.7045 0.7055 0.7223 0.7223 1.1783 1.1783 1.9948 1.9948 2.0057 2.0107 2.5946 2.5946 2.8577 2.8577 2.8606 2.8614 3.0328 3.0328 3.2276 3.2338 3.2338 3.2346 3.5567 3.5567 3.5573 3.5700 3.8093 3.8093 3.9326 3.9413 3.9745 3.9745 4.9960 5.0117 5.0117 5.0186 5.2300 5.2300 5.3245 5.3245 5.3990 5.4044 5.4044 5.4102 5.4820 5.4820 5.4959 5.4965 5.7937 5.8139 5.8139 5.8497 5.8536 5.8536 6.0159 6.0998 6.1049 6.1049 6.2261 6.2261 6.2456 6.2640 6.2640 6.2700 6.3831 6.3831 6.9715 6.9715 7.8561 7.8561 8.2080 8.2180 8.2432 8.2432 9.5486 9.5486 10.0463 10.0463 10.0616 10.0617 10.5957 10.5990 10.5990 10.6029 10.8960 10.8960 11.2929 11.2929 11.6414 11.6414 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 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5278 ( 7536 PWs) bands (ev): -8.1829 -8.1829 -6.8185 -6.8185 -6.8154 -6.8154 -6.1796 -6.1796 -5.5950 -5.5950 -4.4013 -4.4013 -2.2531 -2.2531 -0.3652 -0.3652 0.7131 0.7131 0.7301 0.7301 1.6380 1.6380 1.7373 1.7373 1.7496 1.7496 2.4623 2.4623 2.8458 2.8458 2.8502 2.8502 3.0946 3.0946 3.2251 3.2251 3.2277 3.2277 3.7263 3.7263 3.7407 3.7407 3.8624 3.8624 4.0044 4.0044 4.0207 4.0207 5.0304 5.0304 5.0475 5.0475 5.1563 5.1563 5.2671 5.2671 5.3958 5.3958 5.4076 5.4076 5.4770 5.4770 5.5030 5.5030 5.8291 5.8291 5.8765 5.8765 5.9166 5.9166 5.9789 5.9789 5.9931 5.9931 6.1794 6.1794 6.3350 6.3350 6.6107 6.6107 6.6127 6.6127 7.0362 7.0362 7.8022 7.8022 8.0974 8.0974 8.1283 8.1283 8.9538 8.9538 10.1760 10.1760 10.1962 10.1962 10.7689 10.7689 10.7898 10.7898 10.7954 10.7954 11.1567 11.1567 12.0334 12.0334 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 0.6048 0.6048 0.1362 0.1362 0.0000 0.0000 0.0000 0.0000 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 ( 7551 PWs) bands (ev): -8.1243 -8.1240 -7.0806 -7.0790 -6.9090 -6.9073 -5.8381 -5.8361 -5.6361 -5.6340 -4.4586 -4.4577 -1.7811 -1.7783 -0.6962 -0.6914 0.6104 0.6117 1.1116 1.1130 1.6862 1.7004 1.7036 1.7086 2.1549 2.1598 2.4382 2.4394 2.6366 2.6451 2.7135 2.7191 2.8362 2.8435 2.9766 2.9863 3.3398 3.3422 3.5359 3.5413 3.6245 3.6346 3.8179 3.8268 3.9091 3.9260 3.9997 4.0112 4.8743 4.9141 4.9420 4.9636 5.1052 5.1355 5.2623 5.3006 5.3422 5.3633 5.4112 5.4586 5.5401 5.5533 5.5758 5.6195 5.6209 5.6387 5.6627 5.6807 5.7050 5.7761 5.8463 5.9541 5.9803 5.9969 6.1047 6.1261 6.2974 6.3642 6.6672 6.6744 6.7766 6.7857 7.4453 7.4742 7.5937 7.6262 8.0991 8.1457 8.3146 8.3302 9.2032 9.2116 9.8395 9.8409 10.1250 10.1315 10.2250 10.2359 10.6506 10.6538 10.9237 10.9254 11.4314 11.4413 11.9546 11.9642 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 0.5734 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2639 ( 7561 PWs) bands (ev): -8.0748 -8.0744 -7.0584 -7.0568 -6.8996 -6.8979 -5.9608 -5.9593 -5.6437 -5.6423 -4.4576 -4.4569 -1.9249 -1.9230 -0.6579 -0.6545 0.8138 0.8144 1.1081 1.1108 1.6565 1.6695 1.7782 1.7856 1.9079 1.9172 2.3175 2.3273 2.5444 2.5510 2.7816 2.7880 3.0132 3.0167 3.1887 3.1993 3.2795 3.2893 3.6008 3.6150 3.7058 3.7220 3.8219 3.8305 3.9692 3.9837 4.0234 4.0410 4.8901 4.9345 4.9832 5.0024 5.2230 5.2653 5.3042 5.3382 5.3641 5.3778 5.4151 5.4514 5.5302 5.5471 5.5728 5.5948 5.6421 5.6549 5.7095 5.7373 5.7560 5.7940 5.9236 5.9472 5.9898 6.0298 6.2346 6.2653 6.3422 6.3676 6.5354 6.5630 6.6301 6.6603 7.1242 7.1340 7.6599 7.6956 7.9756 8.0128 8.4190 8.4246 9.1271 9.1341 9.7907 9.8025 9.9143 9.9166 10.3962 10.4031 10.6618 10.6685 11.0707 11.0790 11.2298 11.2363 12.1002 12.1062 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 0.9999 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5278 ( 7566 PWs) bands (ev): -8.0208 -8.0202 -7.0354 -7.0337 -6.8901 -6.8884 -6.0846 -6.0836 -5.6523 -5.6516 -4.4557 -4.4552 -2.0523 -2.0509 -0.6458 -0.6430 1.0392 1.0424 1.1066 1.1112 1.6121 1.6205 1.6812 1.6918 1.8934 1.8981 2.2054 2.2161 2.7241 2.7406 2.7872 2.7964 2.9341 2.9427 3.3064 3.3220 3.3327 3.3570 3.6515 3.6674 3.7752 3.7883 3.8350 3.8520 4.0356 4.0475 4.0690 4.0864 4.9062 4.9387 5.0049 5.0229 5.1915 5.2327 5.3045 5.3295 5.3688 5.3994 5.4151 5.4482 5.4921 5.5431 5.6025 5.6440 5.6586 5.6637 5.7263 5.7708 5.8242 5.8414 5.9027 5.9322 6.1276 6.1555 6.2962 6.3367 6.4320 6.4661 6.4966 6.5145 6.5832 6.5936 7.0536 7.0701 7.4863 7.5169 7.8363 7.8711 8.4769 8.4833 9.0812 9.0825 9.4468 9.4606 10.0081 10.0123 10.3743 10.3808 10.6443 10.6527 11.0120 11.0177 11.2810 11.2853 12.0689 12.0746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7584 PWs) bands (ev): -7.7933 -7.7933 -7.4901 -7.4901 -6.9785 -6.9785 -5.7303 -5.7303 -5.6635 -5.6635 -4.4870 -4.4870 -1.5772 -1.5772 -0.7999 -0.7999 1.0342 1.0342 1.0966 1.0966 1.5321 1.5321 1.7199 1.7199 2.1531 2.1531 2.2463 2.2463 2.5097 2.5097 2.5403 2.5403 3.0055 3.0055 3.0804 3.0804 3.2639 3.2639 3.3859 3.3859 3.7646 3.7646 3.8298 3.8298 4.0826 4.0826 4.0900 4.0900 4.7620 4.7620 4.9415 4.9415 5.1229 5.1229 5.3024 5.3024 5.3495 5.3495 5.4693 5.4693 5.5036 5.5036 5.5364 5.5364 5.5824 5.5824 5.6498 5.6498 5.7181 5.7181 5.8138 5.8138 6.2041 6.2041 6.4855 6.4855 6.5702 6.5702 6.6612 6.6612 7.1713 7.1713 7.2705 7.2705 7.3858 7.3858 7.7046 7.7046 8.1240 8.1240 8.5614 8.5614 9.9750 9.9750 10.2448 10.2448 10.3598 10.3598 10.7448 10.7448 11.2974 11.2974 11.4444 11.4444 11.9030 11.9030 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 0.1779 0.1779 0.0000 0.0000 0.0000 0.0000 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 0.2639 ( 7564 PWs) bands (ev): -7.7481 -7.7479 -7.4539 -7.4539 -6.9663 -6.9662 -5.8281 -5.8278 -5.7148 -5.7145 -4.5019 -4.5019 -1.6888 -1.6884 -0.8195 -0.8193 1.1390 1.1399 1.3214 1.3247 1.5348 1.5380 1.7287 1.7344 1.8934 1.8952 2.2378 2.2404 2.5417 2.5493 2.6448 2.6562 2.9542 2.9648 3.0867 3.0914 3.3623 3.3646 3.5449 3.5546 3.7811 3.7935 3.8156 3.8252 4.0853 4.1036 4.1057 4.1104 4.7633 4.7831 4.9610 4.9683 5.2505 5.2845 5.3192 5.3279 5.3802 5.3829 5.4402 5.4685 5.5081 5.5119 5.5616 5.5717 5.6657 5.6716 5.6839 5.6962 5.7327 5.7765 5.9206 5.9546 6.2470 6.2557 6.2656 6.3032 6.4894 6.5043 6.7261 6.7365 6.9830 6.9902 7.2402 7.2500 7.2859 7.2911 7.5384 7.5482 8.1181 8.1184 8.6338 8.6348 9.5445 9.5465 10.0034 10.0114 10.0989 10.1000 10.8723 10.8802 11.0254 11.0310 11.6444 11.6481 11.8831 11.8882 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 0.2502 0.2457 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5278 ( 7568 PWs) bands (ev): -7.6988 -7.6988 -7.4153 -7.4153 -6.9537 -6.9537 -5.9279 -5.9279 -5.7695 -5.7695 -4.5153 -4.5153 -1.7850 -1.7850 -0.8283 -0.8283 1.0880 1.0880 1.5642 1.5642 1.6060 1.6060 1.6679 1.6679 1.7238 1.7238 2.3869 2.3869 2.6365 2.6365 2.7600 2.7600 2.7967 2.7967 3.3555 3.3555 3.3988 3.3988 3.5594 3.5594 3.7443 3.7443 3.8568 3.8568 4.1151 4.1151 4.1281 4.1281 4.7892 4.7892 4.9698 4.9698 5.2297 5.2297 5.3284 5.3284 5.3798 5.3798 5.4458 5.4458 5.5728 5.5728 5.5957 5.5957 5.7054 5.7054 5.7401 5.7401 5.8094 5.8094 6.2083 6.2083 6.2751 6.2751 6.3568 6.3568 6.4989 6.4989 6.6162 6.6162 6.8057 6.8057 6.9307 6.9307 7.1600 7.1600 7.2917 7.2917 8.1952 8.1952 8.7567 8.7567 9.3148 9.3148 9.9832 9.9832 10.1850 10.1850 10.6730 10.6730 10.8722 10.8722 11.8232 11.8232 12.0680 12.0680 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 ( 7627 PWs) bands (ev): -7.8334 -7.8332 -7.3799 -7.3797 -7.0597 -7.0593 -5.7410 -5.7386 -5.6498 -5.6475 -4.4826 -4.4820 -1.4802 -1.4757 -0.9126 -0.9071 0.8347 0.8375 1.3096 1.3102 1.4183 1.4263 1.7526 1.7553 2.1282 2.1307 2.3463 2.3500 2.4688 2.4711 2.6828 2.6885 2.8548 2.8552 3.1726 3.1739 3.2119 3.2162 3.3562 3.3570 3.8206 3.8233 3.8477 3.8479 4.0533 4.0598 4.0891 4.0949 4.8005 4.8173 4.8698 4.8785 5.1144 5.1187 5.3194 5.3208 5.3365 5.3460 5.4733 5.4888 5.5068 5.5240 5.5391 5.5560 5.5908 5.5986 5.6510 5.6830 5.7170 5.7318 6.0326 6.0729 6.1251 6.1424 6.2712 6.3105 6.4433 6.4683 6.7134 6.7640 7.1087 7.1449 7.2575 7.2617 7.4190 7.4628 7.8518 7.8769 8.1473 8.1529 8.3591 8.3599 9.3570 9.3605 10.2825 10.2844 10.3193 10.3220 11.0144 11.0221 11.3074 11.3131 11.8237 11.8246 12.1659 12.1721 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 0.0376 0.0252 0.0000 0.0000 0.0000 0.0000 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 0.2639 ( 7587 PWs) bands (ev): -7.7880 -7.7877 -7.3448 -7.3447 -7.0447 -7.0442 -5.8393 -5.8374 -5.7003 -5.6985 -4.5022 -4.5017 -1.5842 -1.5813 -0.9439 -0.9402 1.0163 1.0239 1.4011 1.4143 1.4696 1.4766 1.8177 1.8284 1.8905 1.8915 2.4078 2.4096 2.4379 2.4407 2.6889 2.6934 2.8269 2.8283 3.0365 3.0369 3.4575 3.4605 3.5777 3.5778 3.8094 3.8202 3.8385 3.8440 4.0744 4.0745 4.1056 4.1074 4.8263 4.8348 4.8964 4.9055 5.2517 5.2527 5.3455 5.3499 5.3900 5.3918 5.4426 5.4447 5.4780 5.4848 5.5952 5.6191 5.6966 5.6978 5.7432 5.7512 5.8205 5.8332 6.0044 6.0208 6.0617 6.0697 6.3554 6.3607 6.4003 6.4171 6.6585 6.7089 6.9601 6.9885 7.1654 7.1923 7.3012 7.3347 7.7258 7.7479 8.0770 8.0782 8.2560 8.2561 9.2876 9.2896 9.9681 9.9747 10.2890 10.2960 11.2108 11.2121 11.3201 11.3271 11.5204 11.5247 11.7746 11.7794 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 0.8728 0.8625 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5278 ( 7586 PWs) bands (ev): -7.7388 -7.7381 -7.3074 -7.3071 -7.0298 -7.0291 -5.9401 -5.9390 -5.7535 -5.7526 -4.5197 -4.5194 -1.6698 -1.6681 -0.9678 -0.9657 1.0384 1.0433 1.5035 1.5055 1.5680 1.5760 1.7249 1.7333 1.8101 1.8192 2.4566 2.4589 2.5998 2.6043 2.7281 2.7440 2.8024 2.8070 3.2853 3.2924 3.4846 3.4940 3.5578 3.5598 3.7392 3.7464 3.8684 3.8817 4.0932 4.0955 4.1248 4.1343 4.8230 4.8328 4.9161 4.9182 5.2060 5.2602 5.2862 5.3457 5.3915 5.4175 5.4326 5.4406 5.5257 5.5390 5.6198 5.6316 5.7155 5.7204 5.8094 5.8215 5.8838 5.9073 6.1055 6.1173 6.2088 6.2399 6.3245 6.3577 6.4114 6.4413 6.5914 6.6420 6.7818 6.8231 6.9505 6.9629 7.1570 7.1895 7.5440 7.5685 8.2318 8.2366 8.4511 8.4519 9.2450 9.2476 9.4885 9.4979 10.0497 10.0517 11.2980 11.3033 11.3588 11.3672 11.6912 11.6935 11.7577 11.7598 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2639 ( 7587 PWs) bands (ev): -7.7881 -7.7876 -7.3447 -7.3446 -7.0451 -7.0446 -5.8393 -5.8377 -5.7003 -5.6988 -4.5001 -4.4995 -1.5842 -1.5811 -0.9446 -0.9413 0.9790 0.9843 1.4397 1.4491 1.5200 1.5250 1.7439 1.7442 1.9286 1.9318 2.3021 2.3057 2.4105 2.4172 2.8060 2.8123 2.9113 2.9134 3.1219 3.1270 3.3665 3.3667 3.4901 3.4976 3.7601 3.7605 3.8604 3.8719 4.0690 4.0772 4.1055 4.1206 4.7881 4.8268 4.8960 4.8974 5.2672 5.2775 5.2966 5.3768 5.3988 5.4091 5.4443 5.4705 5.4939 5.5155 5.5643 5.5791 5.6507 5.6842 5.7283 5.7296 5.7807 5.7812 5.9694 5.9732 6.0793 6.0849 6.3082 6.3371 6.4677 6.4975 6.7367 6.7754 6.9364 6.9777 7.2142 7.2326 7.4637 7.4700 7.6736 7.6988 8.2727 8.2774 8.4873 8.4888 9.2271 9.2294 9.5243 9.5258 9.7648 9.7650 11.2171 11.2198 11.4841 11.4855 11.9329 11.9435 11.9577 11.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1032 ev ! total energy = -639.61844237 Ry Harris-Foulkes estimate = -639.61844237 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.24864176 Ry hartree contribution = 209.41766731 Ry xc contribution = -221.59286406 Ry ewald contribution = -373.19423867 Ry smearing contrib. (-TS) = -0.00036519 Ry convergence has been achieved in 13 iterations Writing output data file SiCu2S3.save init_run : 12.28s CPU 22.34s WALL ( 1 calls) electrons : 214.78s CPU 222.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 6.40s WALL ( 1 calls) potinit : 0.33s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 173.25s CPU 179.01s WALL ( 14 calls) sum_band : 30.03s CPU 30.34s WALL ( 14 calls) v_of_rho : 0.23s CPU 1.17s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.20s CPU 0.78s WALL ( 14 calls) newd : 11.52s CPU 11.68s WALL ( 14 calls) mix_rho : 0.33s CPU 1.28s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.41s WALL ( 377 calls) cegterg : 164.62s CPU 170.22s WALL ( 182 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.57s WALL ( 182 calls) addusdens : 3.59s CPU 3.59s WALL ( 14 calls) Called by *egterg: h_psi : 90.42s CPU 93.31s WALL ( 610 calls) s_psi : 17.18s CPU 17.21s WALL ( 610 calls) g_psi : 0.11s CPU 0.12s WALL ( 415 calls) cdiaghg : 34.79s CPU 36.29s WALL ( 584 calls) cegterg:over : 10.98s CPU 10.95s WALL ( 415 calls) cegterg:upda : 2.62s CPU 2.68s WALL ( 415 calls) cegterg:last : 1.79s CPU 1.81s WALL ( 182 calls) Called by h_psi: h_psi:vloc : 59.99s CPU 61.82s WALL ( 610 calls) h_psi:vnl : 30.28s CPU 31.29s WALL ( 610 calls) add_vuspsi : 13.10s CPU 13.42s WALL ( 610 calls) General routines calbec : 24.40s CPU 25.05s WALL ( 792 calls) fft : 0.88s CPU 1.60s WALL ( 428 calls) ffts : 0.08s CPU 0.07s WALL ( 112 calls) fftw : 69.28s CPU 71.07s WALL ( 217100 calls) interpolate : 0.23s CPU 0.24s WALL ( 112 calls) Parallel routines fft_scatter : 39.41s CPU 39.64s WALL ( 217640 calls) PWSCF : 3m56.63s CPU 4m38.26s WALL This run was terminated on: 8:22:33 11Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=