Program PWSCF v.5.1.1 starts on 11Nov2015 at 12:52: 2 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 41 12 1211 932 140 Max 52 42 13 1213 950 144 Sum 2383 1993 583 58195 45057 6817 bravais-lattice index = 14 lattice parameter (alat) = 12.0413 a.u. unit-cell volume = 944.4125 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 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)= 12.041334 celldm(2)= 1.000000 celldm(3)= 0.624608 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 0.624608 ) 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 1.601005 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2287150), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4574300), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6861450), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2287150), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4574300), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.6861450), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2287150), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4574300), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.6861450), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2287150), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4574300), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.6861450), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2287150), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4574300), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.6861450), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 58195 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 45057 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 240, 76) NL pseudopotentials 0.46 Mb ( 120, 252) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1213) G-vector shells 0.00 Mb ( 576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 240, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 252, 2, 76) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 63.99148, renormalised to 64.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 48.2 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs total energy = -543.05748135 Ry Harris-Foulkes estimate = -543.66520210 Ry estimated scf accuracy < 1.28733837 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 74.2 secs total energy = -543.39850200 Ry Harris-Foulkes estimate = -543.75867743 Ry estimated scf accuracy < 1.39408638 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 1.3 total cpu time spent up to now is 82.8 secs total energy = -543.46116907 Ry Harris-Foulkes estimate = -543.51785744 Ry estimated scf accuracy < 0.12501741 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.2 total cpu time spent up to now is 101.9 secs total energy = -543.51970736 Ry Harris-Foulkes estimate = -543.54843122 Ry estimated scf accuracy < 0.23746009 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 110.1 secs total energy = -543.51600790 Ry Harris-Foulkes estimate = -543.52770585 Ry estimated scf accuracy < 0.06875123 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.9 total cpu time spent up to now is 119.5 secs total energy = -543.51792466 Ry Harris-Foulkes estimate = -543.52065992 Ry estimated scf accuracy < 0.00965291 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 4.4 total cpu time spent up to now is 135.9 secs total energy = -543.52040118 Ry Harris-Foulkes estimate = -543.52120123 Ry estimated scf accuracy < 0.00147833 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 152.8 secs total energy = -543.52094148 Ry Harris-Foulkes estimate = -543.52119552 Ry estimated scf accuracy < 0.00162585 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 161.0 secs total energy = -543.52082108 Ry Harris-Foulkes estimate = -543.52098759 Ry estimated scf accuracy < 0.00059196 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 3.2 total cpu time spent up to now is 171.7 secs total energy = -543.52090715 Ry Harris-Foulkes estimate = -543.52090952 Ry estimated scf accuracy < 0.00000822 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.5 total cpu time spent up to now is 191.6 secs total energy = -543.52091762 Ry Harris-Foulkes estimate = -543.52091921 Ry estimated scf accuracy < 0.00000639 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 1.9 total cpu time spent up to now is 201.4 secs total energy = -543.52091789 Ry Harris-Foulkes estimate = -543.52091812 Ry estimated scf accuracy < 0.00000061 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 217.3 secs total energy = -543.52091814 Ry Harris-Foulkes estimate = -543.52091817 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 226.5 secs total energy = -543.52091810 Ry Harris-Foulkes estimate = -543.52091815 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.5 secs total energy = -543.52091813 Ry Harris-Foulkes estimate = -543.52091813 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 2.2 total cpu time spent up to now is 247.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5639 PWs) bands (ev): 0.4481 0.4481 3.1379 3.1379 4.8393 4.8393 5.4779 5.4779 5.5175 5.5175 6.3148 6.3148 6.4619 6.4619 6.5217 6.5217 6.6877 6.6877 6.8189 6.8189 6.8190 6.8190 6.8292 6.8292 6.8747 6.8747 6.8896 6.8896 7.2144 7.2144 7.2968 7.2968 7.3587 7.3587 7.4925 7.4925 7.4979 7.4979 7.8667 7.8667 7.9452 7.9452 8.0422 8.0422 8.0915 8.0915 8.1173 8.1173 8.3184 8.3184 8.3892 8.3892 8.4428 8.4428 8.8274 8.8274 9.1933 9.1933 10.1615 10.1615 10.7617 10.7617 10.7715 10.7715 10.9374 10.9374 10.9484 10.9484 12.0558 12.0558 12.0592 12.0592 12.7133 12.7133 13.0399 13.0401 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 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 0.2287 ( 5651 PWs) bands (ev): 0.6441 0.6441 3.0006 3.0006 4.9884 4.9884 5.6025 5.6171 5.6508 5.6508 6.2905 6.2905 6.4275 6.4717 6.4717 6.4718 6.7716 6.7716 6.7880 6.8282 6.8359 6.8359 6.9008 6.9008 6.9160 6.9767 6.9767 6.9789 7.1384 7.1853 7.2121 7.2121 7.3551 7.3551 7.4674 7.4674 7.4914 7.5085 7.6912 7.6912 7.6957 7.7123 7.9798 7.9798 8.0956 8.1252 8.2015 8.2015 8.4124 8.4124 8.5244 8.5244 8.5279 8.5566 8.5825 8.5825 8.8493 8.8493 10.5181 10.5190 10.5317 10.5317 10.6896 10.6896 11.2111 11.2612 11.2659 11.2659 11.6771 11.6771 12.1366 12.1374 12.1374 12.1447 12.7039 12.7044 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 0.9990 0.9989 0.9973 0.9973 0.0033 0.0033 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 0.4574 ( 5633 PWs) bands (ev): 1.1719 1.1719 2.7275 2.7275 5.3303 5.3303 5.7840 5.7887 5.8031 5.8031 6.0286 6.0286 6.5199 6.5298 6.5621 6.5621 6.7253 6.7702 6.8228 6.8228 6.8371 6.8371 6.9446 6.9886 6.9886 7.0240 7.0750 7.0750 7.2121 7.2665 7.2665 7.3046 7.3341 7.3341 7.3879 7.3879 7.4375 7.4772 7.5481 7.5481 7.6455 7.6576 7.6576 7.6817 8.0223 8.0223 8.1237 8.1643 8.2077 8.2077 8.3745 8.3745 8.8854 8.9054 8.9117 8.9117 8.9223 8.9223 10.2041 10.2041 10.2246 10.2281 10.2627 10.2627 11.4767 11.4767 11.5285 11.5942 11.6231 11.6231 12.0114 12.0114 12.0164 12.0392 12.5244 12.5257 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 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 0.6861 ( 5663 PWs) bands (ev): 1.7615 1.7615 2.5344 2.5344 5.0596 5.0596 5.7607 5.7607 5.7747 5.7782 6.0579 6.0579 6.5850 6.6372 6.6925 6.6925 6.7027 6.7324 6.8003 6.8003 6.8573 6.8573 7.0165 7.0165 7.0421 7.0657 7.1734 7.1734 7.3006 7.3006 7.3603 7.3782 7.3782 7.3910 7.4655 7.4655 7.4727 7.4926 7.5124 7.5124 7.7053 7.7053 7.7067 7.7270 7.8415 7.8415 8.2130 8.2130 8.2206 8.2471 8.3494 8.3494 8.9741 8.9741 9.0918 9.0918 9.2587 9.2619 9.2866 9.2866 9.9521 9.9593 10.0192 10.0192 11.6111 11.6369 11.6369 11.6766 11.6977 11.7368 11.7863 11.7863 12.1251 12.1251 12.7111 12.7116 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 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 0.2309-0.0000 ( 5657 PWs) bands (ev): 0.6283 0.6284 2.7926 2.7938 4.6157 4.6243 5.2769 5.2844 5.6626 5.6646 6.3807 6.3840 6.4800 6.5175 6.5680 6.5764 6.6690 6.6714 6.7443 6.7518 6.7757 6.7978 6.8275 6.8292 6.9265 6.9419 6.9684 6.9850 7.3030 7.3232 7.4079 7.4105 7.4380 7.4736 7.5289 7.5341 7.6467 7.6558 7.7852 7.8127 7.8827 7.9244 7.9890 8.0177 8.0406 8.0624 8.0974 8.1170 8.2435 8.2493 8.6664 8.6917 8.8594 8.8613 8.9280 8.9357 9.2177 9.2277 9.8331 9.8335 10.5270 10.5276 10.6933 10.7110 10.7154 10.7277 11.1760 11.1763 11.5637 11.5652 11.8873 11.8931 12.7811 12.7883 12.9647 12.9775 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 0.9980 0.9980 0.0025 0.0007 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2287 ( 5649 PWs) bands (ev): 0.8144 0.8147 2.7353 2.7363 4.7392 4.7460 5.4144 5.4258 5.7252 5.7368 6.3661 6.3700 6.4505 6.4849 6.5411 6.5487 6.7279 6.7396 6.7660 6.7748 6.8121 6.8466 6.8537 6.8974 6.9626 6.9810 7.0506 7.0687 7.2587 7.3105 7.3199 7.3658 7.4043 7.4629 7.4804 7.5124 7.6118 7.6577 7.6649 7.6879 7.7379 7.7868 7.9755 7.9785 8.0522 8.1011 8.1244 8.1586 8.2614 8.2991 8.5554 8.5695 8.7153 8.7449 8.8678 8.8741 9.0007 9.0287 10.0639 10.0760 10.5226 10.5299 10.6263 10.6363 10.7970 10.8087 11.0164 11.0332 11.9187 11.9244 12.0178 12.0452 12.3275 12.3346 12.6173 12.6382 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 0.9986 0.9976 0.2571 0.1427 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 0.2309 0.4574 ( 5649 PWs) bands (ev): 1.3097 1.3101 2.5934 2.5940 5.0360 5.0402 5.7036 5.7146 5.8529 5.8714 6.1170 6.1248 6.4504 6.4870 6.5593 6.5655 6.7292 6.7611 6.7657 6.7948 6.8512 6.8519 6.9963 7.0300 7.0644 7.1083 7.1280 7.1672 7.1968 7.2533 7.3209 7.3413 7.3922 7.3987 7.4355 7.4608 7.5243 7.5423 7.5753 7.5869 7.6868 7.6975 7.8094 7.8319 8.0016 8.0207 8.0680 8.0765 8.1759 8.1897 8.3694 8.3782 8.7173 8.7248 8.9916 8.9962 9.1504 9.1627 9.9620 9.9705 10.0844 10.1036 10.2553 10.2729 11.1228 11.1258 11.2831 11.3087 11.7583 11.7969 11.9499 11.9590 12.2701 12.2780 12.6651 12.6833 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 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 0.2309 0.6861 ( 5635 PWs) bands (ev): 1.8462 1.8465 2.4735 2.4737 5.1921 5.1942 5.4696 5.4752 5.8652 5.8758 6.0831 6.0870 6.5220 6.5544 6.5956 6.6159 6.6942 6.7423 6.7921 6.8055 6.8684 6.9012 7.0338 7.0349 7.1203 7.1574 7.2085 7.2232 7.2890 7.3044 7.3480 7.3811 7.4102 7.4512 7.4833 7.4911 7.5158 7.5240 7.6285 7.6543 7.7136 7.7631 7.8023 7.8357 7.8606 7.9090 8.0235 8.0484 8.1720 8.1802 8.4816 8.4925 8.6994 8.7177 8.9634 8.9670 9.3281 9.3443 9.3899 9.4121 9.7237 9.7537 9.9190 9.9554 11.4739 11.5046 11.5524 11.5678 11.6276 11.6634 11.7714 11.7893 12.2813 12.2908 12.8229 12.8428 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 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 0.4619-0.0000 ( 5654 PWs) bands (ev): 1.0967 1.0972 2.1007 2.1023 4.2709 4.2770 5.0301 5.0335 6.0653 6.0767 6.3630 6.3967 6.5512 6.5531 6.6392 6.6457 6.6673 6.6744 6.7049 6.7180 6.7628 6.7947 6.9317 6.9502 7.0062 7.0129 7.2083 7.2435 7.3488 7.3788 7.4101 7.4580 7.5165 7.5438 7.5994 7.6133 7.6180 7.6277 7.6697 7.7006 7.7919 7.8338 7.8579 7.8792 8.0115 8.0176 8.0765 8.0962 8.5324 8.5584 8.9295 8.9330 9.0287 9.0329 9.3444 9.4087 9.4347 9.4354 9.7732 9.8312 10.0083 10.0258 10.3252 10.3271 10.6231 10.6287 10.9108 10.9172 11.6795 11.6806 11.7534 11.7551 12.4994 12.5014 13.0958 13.1022 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 0.3051 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2287 ( 5655 PWs) bands (ev): 1.2520 1.2535 2.1591 2.1613 4.3517 4.3571 5.1763 5.1842 6.0934 6.0996 6.3452 6.3769 6.5440 6.5573 6.6149 6.6383 6.7364 6.7466 6.7855 6.8049 6.8512 6.8731 6.8937 6.9060 7.0204 7.0525 7.1156 7.1405 7.2477 7.2908 7.4103 7.4313 7.4706 7.5099 7.5459 7.5815 7.6330 7.6436 7.6874 7.7127 7.7750 7.8317 7.9284 7.9517 7.9802 8.0066 8.0477 8.0666 8.4403 8.4590 8.7038 8.7316 8.7676 8.7725 9.1761 9.1800 9.4505 9.4708 9.7987 9.8033 10.1826 10.1918 10.4320 10.4460 10.4905 10.5117 10.7184 10.7314 11.7909 11.8153 12.0751 12.1007 12.3750 12.4041 12.8261 12.8423 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 0.9999 0.9994 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4574 ( 5635 PWs) bands (ev): 1.6492 1.6514 2.2679 2.2701 4.5853 4.5875 5.5671 5.5689 6.1548 6.1612 6.3081 6.3203 6.4021 6.4395 6.5360 6.5586 6.7117 6.7508 6.8395 6.8463 6.9373 6.9649 6.9957 7.0227 7.0502 7.0634 7.1293 7.1662 7.1840 7.2304 7.3740 7.3906 7.4421 7.4650 7.4988 7.5103 7.5525 7.5603 7.6034 7.6713 7.7332 7.8299 7.9095 7.9355 7.9999 8.0429 8.1139 8.1371 8.1664 8.1813 8.4794 8.4955 8.5275 8.5614 9.1074 9.1214 9.1790 9.1869 9.6469 9.6755 9.8500 9.8700 10.1138 10.1339 10.9635 10.9706 11.0841 11.1011 11.6801 11.7119 12.1376 12.1422 12.4978 12.5265 12.9364 12.9560 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 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 0.4619 0.6861 ( 5608 PWs) bands (ev): 2.0416 2.0429 2.3279 2.3288 4.9224 4.9249 5.7507 5.7551 5.9518 5.9642 6.1942 6.2141 6.3945 6.4088 6.4308 6.4467 6.6697 6.7161 6.9278 6.9482 6.9864 7.0090 7.0791 7.1022 7.1541 7.1859 7.1922 7.2348 7.2632 7.2917 7.3309 7.3601 7.4185 7.4385 7.4902 7.5078 7.5310 7.5449 7.5726 7.6387 7.6975 7.7091 7.7460 7.7634 7.9723 8.0079 8.0718 8.1036 8.2784 8.3072 8.4640 8.5085 8.6320 8.6427 8.8591 8.8663 9.0534 9.0758 9.3412 9.3746 9.5348 9.5524 9.7096 9.7352 11.4195 11.4479 11.4918 11.4941 11.7606 11.8004 11.9686 11.9788 12.4536 12.4556 13.0043 13.0339 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 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 0.3464-0.0000 ( 5647 PWs) bands (ev): 0.9627 0.9627 2.3117 2.3117 4.1078 4.1078 5.5458 5.5458 5.6952 5.6952 6.3984 6.3984 6.5217 6.5217 6.6455 6.6455 6.6886 6.6886 6.7078 6.7078 6.7892 6.7892 6.9133 6.9133 7.0101 7.0101 7.1448 7.1448 7.3954 7.3954 7.4552 7.4552 7.5352 7.5352 7.5933 7.5933 7.6598 7.6598 7.7182 7.7182 7.8178 7.8178 7.9017 7.9017 8.0140 8.0140 8.1588 8.1588 8.1887 8.1887 8.9282 8.9282 9.0438 9.0438 9.4298 9.4298 9.4828 9.4828 9.4978 9.4978 10.3219 10.3219 10.3657 10.3657 10.4016 10.4016 11.3745 11.3745 11.4907 11.4907 11.5979 11.5979 12.7965 12.7965 12.9052 12.9052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2287 ( 5646 PWs) bands (ev): 1.1276 1.1284 2.3364 2.3379 4.2448 4.2468 5.6630 5.6658 5.7000 5.7046 6.3807 6.3980 6.5224 6.5369 6.6102 6.6321 6.7150 6.7287 6.7767 6.7980 6.8486 6.8651 6.9166 6.9375 6.9817 7.0118 7.1523 7.1575 7.2537 7.2814 7.4291 7.4623 7.5147 7.5336 7.5582 7.5711 7.6412 7.6502 7.6678 7.6747 7.7980 7.8118 7.9441 7.9604 7.9866 8.0096 8.1181 8.1381 8.1767 8.2033 8.6018 8.6124 8.8054 8.8134 9.1758 9.1857 9.5045 9.5093 9.6972 9.7059 10.2133 10.2205 10.3812 10.3852 10.6888 10.6930 10.9563 10.9760 11.5955 11.6054 12.0540 12.0724 12.5367 12.5530 12.6809 12.6934 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 0.0035 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4574 ( 5637 PWs) bands (ev): 1.5548 1.5560 2.3698 2.3714 4.5936 4.5970 5.8038 5.8069 5.8961 5.9046 6.2601 6.2706 6.4316 6.4635 6.5782 6.5815 6.7257 6.7449 6.8630 6.8745 6.9203 6.9281 6.9878 7.0124 7.0544 7.0769 7.1382 7.1408 7.2041 7.2367 7.3785 7.4213 7.4598 7.4966 7.5143 7.5215 7.5559 7.5814 7.5971 7.6032 7.7933 7.8056 7.9178 7.9180 7.9602 7.9661 8.0629 8.0974 8.1983 8.1992 8.2747 8.2993 8.6278 8.6354 8.9286 8.9483 9.5200 9.5230 9.6672 9.6738 9.8554 9.8651 10.1089 10.1179 11.0442 11.0539 11.1421 11.1576 11.7271 11.7294 11.8299 11.8565 12.6234 12.6242 12.9042 12.9055 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 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 0.3464 0.6861 ( 5628 PWs) bands (ev): 1.9881 1.9888 2.3737 2.3743 4.9738 4.9755 5.6270 5.6272 6.0342 6.0352 6.0929 6.0949 6.4521 6.4581 6.5031 6.5079 6.7559 6.7683 6.8667 6.8668 6.9199 6.9232 7.0500 7.0552 7.1384 7.1572 7.2271 7.2404 7.2967 7.2978 7.3929 7.4049 7.4299 7.4942 7.5099 7.5171 7.5527 7.5621 7.5798 7.5908 7.6897 7.7211 7.8220 7.8313 7.9313 7.9461 8.0178 8.0258 8.3187 8.3224 8.4182 8.4241 8.5901 8.6031 8.8127 8.8236 9.2614 9.2643 9.4491 9.4556 9.5094 9.5103 9.7118 9.7212 11.4657 11.4717 11.5458 11.5460 11.6899 11.6918 11.8348 11.8575 12.4875 12.4973 12.9727 12.9760 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 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 0.5774-0.0000 ( 5646 PWs) bands (ev): 1.3899 1.3899 1.8209 1.8209 3.8121 3.8121 5.5396 5.5396 6.0874 6.0874 6.1428 6.1428 6.6222 6.6222 6.6413 6.6413 6.6850 6.6850 6.7472 6.7472 6.7739 6.7739 7.0507 7.0507 7.0917 7.0917 7.3137 7.3137 7.3484 7.3484 7.4700 7.4700 7.5493 7.5493 7.6008 7.6008 7.6276 7.6276 7.6923 7.6923 7.7796 7.7796 7.8407 7.8407 7.9667 7.9667 8.1336 8.1336 8.5033 8.5033 8.7269 8.7269 9.0160 9.0160 9.2602 9.2602 9.6311 9.6311 9.8608 9.8608 10.0613 10.0613 10.2072 10.2072 10.7640 10.7640 10.8631 10.8631 11.4148 11.4148 12.1215 12.1215 12.4317 12.4317 12.9154 12.9154 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 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 0.5774 0.2287 ( 5647 PWs) bands (ev): 1.5203 1.5227 1.9095 1.9122 3.9546 3.9547 5.6023 5.6060 6.0972 6.0991 6.1639 6.1676 6.6152 6.6158 6.6746 6.6882 6.6990 6.7224 6.7985 6.8231 6.8572 6.8638 7.0208 7.0426 7.0708 7.0788 7.1563 7.1630 7.2202 7.2564 7.4465 7.4815 7.5105 7.5150 7.6071 7.6198 7.6611 7.6673 7.7370 7.7443 7.7674 7.7970 7.8543 7.8878 7.9304 7.9473 8.1027 8.1080 8.4177 8.4308 8.6069 8.6090 8.8181 8.8304 8.8669 8.8901 9.7611 9.7725 9.8929 9.8939 10.0323 10.0363 10.1359 10.1495 10.8486 10.8575 10.9122 10.9130 11.4549 11.4619 11.9198 11.9283 12.4897 12.5021 12.7956 12.8099 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 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 0.5774 0.4574 ( 5640 PWs) bands (ev): 1.8429 1.8464 2.1064 2.1099 4.3309 4.3316 5.7711 5.7731 6.0843 6.0874 6.2381 6.2494 6.5487 6.5575 6.5773 6.5945 6.7491 6.7721 6.8900 6.8984 6.9529 6.9709 7.0011 7.0092 7.0708 7.0865 7.1295 7.1338 7.1746 7.1921 7.3899 7.4382 7.4584 7.4664 7.4984 7.5560 7.6113 7.6223 7.6766 7.6948 7.7878 7.8199 7.9041 7.9240 8.0244 8.0249 8.0726 8.0949 8.2349 8.2390 8.3580 8.3623 8.6006 8.6397 8.6587 8.6603 9.5200 9.5331 9.5813 9.5900 9.8815 9.8819 9.9191 9.9378 11.1078 11.1082 11.1623 11.1723 11.6035 11.6197 11.7138 11.7243 12.8550 12.8715 12.9705 12.9918 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 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 0.5774 0.6861 ( 5609 PWs) bands (ev): 2.1399 2.1418 2.2554 2.2570 4.7661 4.7672 5.9645 5.9663 6.0228 6.0395 6.1449 6.1612 6.3909 6.3910 6.4124 6.4211 6.7433 6.7518 6.9706 6.9750 7.0017 7.0068 7.0640 7.0708 7.1394 7.1745 7.1767 7.2014 7.2579 7.2948 7.3946 7.3987 7.4150 7.4442 7.5082 7.5100 7.5228 7.5527 7.6055 7.6360 7.6767 7.6902 7.7214 7.7561 7.9207 7.9545 8.1532 8.1781 8.2569 8.2593 8.4799 8.4920 8.6265 8.6563 8.6913 8.7114 9.1356 9.1404 9.1932 9.2050 9.4735 9.4870 9.6845 9.6861 11.4480 11.4502 11.5828 11.5877 11.8174 11.8230 11.8755 11.8893 12.6485 12.6494 12.9625 12.9665 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 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 10.6119 ev ! total energy = -543.52091812 Ry Harris-Foulkes estimate = -543.52091813 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.57609600 Ry hartree contribution = 198.54630143 Ry xc contribution = -210.31045475 Ry ewald contribution = -289.18055358 Ry smearing contrib. (-TS) = -0.00011521 Ry convergence has been achieved in 16 iterations Writing output data file Zr3xSiCu2x2.save init_run : 11.59s CPU 24.18s WALL ( 1 calls) electrons : 196.65s CPU 199.85s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 6.68s WALL ( 1 calls) potinit : 0.53s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 167.48s CPU 168.71s WALL ( 16 calls) sum_band : 22.80s CPU 23.30s WALL ( 16 calls) v_of_rho : 0.32s CPU 0.96s WALL ( 17 calls) v_h : 0.05s CPU 0.05s WALL ( 17 calls) v_xc : 0.26s CPU 0.66s WALL ( 17 calls) newd : 6.10s CPU 6.28s WALL ( 17 calls) mix_rho : 0.27s CPU 1.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.41s WALL ( 660 calls) cegterg : 160.75s CPU 161.80s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.92s WALL ( 320 calls) addusdens : 1.83s CPU 1.84s WALL ( 16 calls) Called by *egterg: h_psi : 86.64s CPU 88.27s WALL ( 1191 calls) s_psi : 12.33s CPU 12.35s WALL ( 1191 calls) g_psi : 0.16s CPU 0.14s WALL ( 851 calls) cdiaghg : 40.10s CPU 39.94s WALL ( 1171 calls) cegterg:over : 11.24s CPU 11.08s WALL ( 851 calls) cegterg:upda : 2.62s CPU 2.90s WALL ( 851 calls) cegterg:last : 1.52s CPU 1.61s WALL ( 333 calls) Called by h_psi: h_psi:vloc : 61.60s CPU 62.27s WALL ( 1191 calls) h_psi:vnl : 24.96s CPU 25.82s WALL ( 1191 calls) add_vuspsi : 9.96s CPU 10.22s WALL ( 1191 calls) General routines calbec : 20.30s CPU 20.90s WALL ( 1511 calls) fft : 1.66s CPU 2.76s WALL ( 511 calls) ffts : 0.07s CPU 0.22s WALL ( 132 calls) fftw : 69.73s CPU 70.17s WALL ( 309768 calls) interpolate : 0.26s CPU 0.44s WALL ( 132 calls) Parallel routines fft_scatter : 44.99s CPU 44.85s WALL ( 310411 calls) PWSCF : 3m38.13s CPU 4m24.52s WALL This run was terminated on: 12:56:26 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=