Program PWSCF v.5.1.1 starts on 12Nov2015 at 7:35: 3 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 50 42 12 1240 956 144 Max 51 43 13 1241 969 147 Sum 2407 2053 583 59527 46233 6997 bravais-lattice index = 14 lattice parameter (alat) = 12.1623 a.u. unit-cell volume = 966.8682 (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)= 12.162276 celldm(2)= 1.000000 celldm(3)= 0.620572 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 0.620572 ) 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 1.611417 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 2 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 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 0.2302024), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4604049), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6906073), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2302024), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4604049), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.6906073), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2302024), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4604049), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.6906073), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2302024), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4604049), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.6906073), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2302024), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4604049), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.6906073), 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: 59527 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 46233 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 252, 76) NL pseudopotentials 0.41 Mb ( 126, 212) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1240) G-vector shells 0.00 Mb ( 606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 252, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.49 Mb ( 212, 2, 76) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 63.99118, renormalised to 64.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 46.2 secs per-process dynamical memory: 51.5 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 57.6 secs total energy = -543.92254725 Ry Harris-Foulkes estimate = -544.33127267 Ry estimated scf accuracy < 0.87616958 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 70.4 secs total energy = -544.14421191 Ry Harris-Foulkes estimate = -544.39396793 Ry estimated scf accuracy < 0.98065510 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.5 total cpu time spent up to now is 78.8 secs total energy = -544.18898878 Ry Harris-Foulkes estimate = -544.23043774 Ry estimated scf accuracy < 0.08292616 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 97.0 secs total energy = -544.23210836 Ry Harris-Foulkes estimate = -544.25544341 Ry estimated scf accuracy < 0.19794400 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -544.22790917 Ry Harris-Foulkes estimate = -544.23817472 Ry estimated scf accuracy < 0.06391039 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 1.9 total cpu time spent up to now is 113.0 secs total energy = -544.22807221 Ry Harris-Foulkes estimate = -544.23143478 Ry estimated scf accuracy < 0.01277454 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 4.0 total cpu time spent up to now is 124.6 secs total energy = -544.23090985 Ry Harris-Foulkes estimate = -544.23107818 Ry estimated scf accuracy < 0.00047688 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 4.8 total cpu time spent up to now is 148.1 secs total energy = -544.23121753 Ry Harris-Foulkes estimate = -544.23124967 Ry estimated scf accuracy < 0.00065890 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 158.2 secs total energy = -544.23111405 Ry Harris-Foulkes estimate = -544.23122685 Ry estimated scf accuracy < 0.00053817 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.6 total cpu time spent up to now is 167.9 secs total energy = -544.23113089 Ry Harris-Foulkes estimate = -544.23114255 Ry estimated scf accuracy < 0.00007981 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.3 total cpu time spent up to now is 179.2 secs total energy = -544.23112791 Ry Harris-Foulkes estimate = -544.23113798 Ry estimated scf accuracy < 0.00002892 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 4.3 total cpu time spent up to now is 195.7 secs total energy = -544.23113846 Ry Harris-Foulkes estimate = -544.23114085 Ry estimated scf accuracy < 0.00001241 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.9 secs total energy = -544.23113695 Ry Harris-Foulkes estimate = -544.23113891 Ry estimated scf accuracy < 0.00000418 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 218.0 secs total energy = -544.23113832 Ry Harris-Foulkes estimate = -544.23113843 Ry estimated scf accuracy < 0.00000078 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.2 total cpu time spent up to now is 226.9 secs total energy = -544.23113825 Ry Harris-Foulkes estimate = -544.23113835 Ry estimated scf accuracy < 0.00000038 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 2.9 total cpu time spent up to now is 238.7 secs total energy = -544.23113829 Ry Harris-Foulkes estimate = -544.23113830 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 4.2 total cpu time spent up to now is 258.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5747 PWs) bands (ev): -0.3221 -0.3221 1.9933 1.9933 4.6421 4.6421 5.3274 5.3274 5.3334 5.3334 6.2571 6.2571 6.3464 6.3464 6.3989 6.3989 6.6003 6.6003 6.7278 6.7278 6.7330 6.7330 6.7496 6.7496 6.8126 6.8126 6.8160 6.8160 7.1221 7.1221 7.1785 7.1785 7.2773 7.2773 7.4022 7.4022 7.4285 7.4285 7.7446 7.7446 7.8134 7.8134 7.9375 7.9375 7.9849 7.9849 8.0044 8.0044 8.1862 8.1862 8.2437 8.2437 8.2798 8.2798 8.7118 8.7118 9.1618 9.1618 9.9968 9.9968 10.6015 10.6015 10.6112 10.6112 10.9146 10.9146 10.9290 10.9290 11.7899 11.7899 11.8021 11.8021 12.4047 12.4047 12.8389 12.8392 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 0.0003 0.0003 0.0002 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 k = 0.0000 0.0000 0.2302 ( 5783 PWs) bands (ev): -0.1401 -0.1401 1.8910 1.8910 4.7908 4.7908 5.4611 5.4662 5.4662 5.4760 6.2233 6.2233 6.3196 6.3519 6.3519 6.3637 6.6803 6.6803 6.6962 6.7438 6.7524 6.7524 6.7988 6.7988 6.8290 6.8748 6.8748 6.8918 7.0570 7.1084 7.1117 7.1117 7.2618 7.2618 7.3771 7.3771 7.4129 7.4205 7.6074 7.6074 7.6180 7.6372 7.8615 7.8615 7.9699 7.9882 8.0645 8.0645 8.2569 8.2569 8.3845 8.3857 8.3857 8.4155 8.4331 8.4331 8.6962 8.6962 10.3858 10.3875 10.3968 10.3968 10.5923 10.5923 11.1302 11.1787 11.1895 11.1895 11.4354 11.4354 11.8788 11.8788 11.8918 11.8933 12.5087 12.5088 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 0.9996 0.9995 0.9990 0.9990 0.0006 0.0006 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 0.4604 ( 5813 PWs) bands (ev): 0.3405 0.3405 1.6786 1.6786 5.1227 5.1227 5.6390 5.6390 5.6518 5.6573 5.9155 5.9155 6.4237 6.4319 6.4364 6.4364 6.6355 6.6809 6.7343 6.7343 6.7483 6.7483 6.8417 6.8761 6.8761 6.9243 6.9365 6.9365 7.1248 7.1712 7.1712 7.2245 7.2361 7.2361 7.2936 7.2936 7.3661 7.4004 7.4464 7.4464 7.5287 7.5287 7.5733 7.5968 7.9072 7.9072 7.9970 8.0302 8.0710 8.0710 8.2328 8.2328 8.6764 8.6764 8.7401 8.7597 8.7644 8.7644 10.0270 10.0270 10.0815 10.0867 10.1166 10.1166 11.3369 11.3369 11.4046 11.4575 11.5014 11.5014 11.8080 11.8080 11.8440 11.8509 12.3015 12.3015 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 0.6906 ( 5783 PWs) bands (ev): 0.8491 0.8491 1.5225 1.5225 4.8616 4.8616 5.6049 5.6049 5.6482 5.6512 5.9657 5.9657 6.5050 6.5580 6.6109 6.6109 6.6177 6.6466 6.6912 6.6912 6.7502 6.7502 6.8883 6.8883 6.9292 6.9558 7.0507 7.0507 7.1943 7.1943 7.2705 7.2705 7.2710 7.3085 7.3356 7.3356 7.3829 7.3829 7.4008 7.4181 7.5774 7.5774 7.6097 7.6245 7.7431 7.7431 8.0774 8.0774 8.0949 8.1171 8.2145 8.2145 8.6859 8.6859 8.9494 8.9494 9.1305 9.1321 9.1323 9.1323 9.8119 9.8160 9.8750 9.8750 11.4816 11.4875 11.4875 11.5153 11.5615 11.5689 11.6091 11.6091 11.9466 11.9466 12.4933 12.4933 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 ( 5780 PWs) bands (ev): -0.1613 -0.1612 1.7242 1.7247 4.4142 4.4213 5.1043 5.1120 5.4652 5.4655 6.3096 6.3153 6.3793 6.4107 6.4636 6.4791 6.5836 6.5852 6.6618 6.6644 6.6916 6.7126 6.7467 6.7497 6.8401 6.8560 6.8783 6.8955 7.2262 7.2359 7.3249 7.3335 7.3604 7.3978 7.4439 7.4560 7.5479 7.5673 7.6708 7.6868 7.7598 7.7941 7.8881 7.9137 7.9308 7.9513 7.9785 8.0038 8.1097 8.1108 8.5203 8.5494 8.7394 8.7408 8.7612 8.7850 9.1521 9.1548 9.6743 9.6746 10.3667 10.3680 10.5403 10.5465 10.6516 10.6529 11.1559 11.1564 11.3442 11.3464 11.6456 11.6513 12.5423 12.5449 12.7823 12.7903 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 0.9999 0.9999 0.0269 0.0172 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 0.2302 ( 5782 PWs) bands (ev): 0.0101 0.0104 1.6762 1.6769 4.5442 4.5490 5.2422 5.2564 5.5465 5.5574 6.2871 6.2934 6.3568 6.3867 6.4361 6.4528 6.6395 6.6478 6.6672 6.6837 6.7271 6.7496 6.7617 6.7996 6.8740 6.8900 6.9460 6.9629 7.1791 7.2203 7.2445 7.2856 7.3279 7.3739 7.4005 7.4244 7.5119 7.5568 7.5780 7.6053 7.6431 7.6939 7.8618 7.8672 7.9252 7.9657 7.9949 8.0236 8.1268 8.1586 8.4204 8.4348 8.5697 8.5922 8.7168 8.7286 8.8252 8.8498 9.9372 9.9490 10.3977 10.4097 10.5101 10.5222 10.6386 10.6494 10.8934 10.9118 11.7467 11.7647 11.7915 11.8189 12.1222 12.1280 12.4414 12.4635 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 0.9990 0.9975 0.2029 0.0945 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 0.4604 ( 5766 PWs) bands (ev): 0.4573 0.4578 1.5622 1.5628 4.8505 4.8538 5.5417 5.5572 5.6957 5.7076 5.9935 5.9986 6.3587 6.3926 6.4514 6.4566 6.6382 6.6710 6.6740 6.7001 6.7530 6.7593 6.8776 6.9094 6.9605 6.9963 7.0150 7.0634 7.1022 7.1555 7.2275 7.2607 7.2921 7.3119 7.3562 7.3812 7.4336 7.4529 7.4849 7.4987 7.5690 7.6004 7.7030 7.7164 7.8853 7.9059 7.9392 7.9477 8.0372 8.0525 8.2241 8.2332 8.5256 8.5403 8.8426 8.8531 8.9765 8.9864 9.8155 9.8228 9.9109 9.9267 10.0994 10.1141 11.0065 11.0099 11.1448 11.1702 11.5731 11.6147 11.7757 11.7827 12.1043 12.1127 12.4943 12.5184 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 0.6906 ( 5772 PWs) bands (ev): 0.9174 0.9177 1.4671 1.4673 4.9981 4.9983 5.3276 5.3315 5.7170 5.7234 5.9882 5.9972 6.4224 6.4469 6.4952 6.5094 6.6087 6.6545 6.7048 6.7190 6.7658 6.7994 6.9177 6.9257 7.0203 7.0457 7.0790 7.1004 7.1831 7.2062 7.2507 7.2847 7.3125 7.3582 7.3930 7.3970 7.4212 7.4480 7.5172 7.5459 7.6104 7.6523 7.6712 7.7297 7.7501 7.7510 7.9018 7.9173 8.0451 8.0525 8.3278 8.3394 8.4632 8.4823 8.8289 8.8324 9.1757 9.1937 9.2223 9.2453 9.5709 9.5988 9.7588 9.7931 11.3298 11.3750 11.4189 11.4323 11.4780 11.5202 11.6089 11.6247 12.0961 12.1034 12.6445 12.6666 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 ( 5790 PWs) bands (ev): 0.2452 0.2455 1.1638 1.1647 4.0427 4.0477 4.8503 4.8537 5.9105 5.9107 6.2649 6.2827 6.4690 6.4730 6.5572 6.5642 6.5727 6.5873 6.6161 6.6227 6.6730 6.7096 6.8286 6.8464 6.9354 6.9428 7.1102 7.1465 7.2622 7.2929 7.3106 7.3687 7.4344 7.4668 7.4826 7.5002 7.5290 7.5454 7.5754 7.6173 7.6942 7.7379 7.7455 7.7684 7.8860 7.8937 7.9569 7.9776 8.3996 8.4242 8.7986 8.7998 8.9319 8.9414 9.1619 9.1991 9.2899 9.2942 9.6063 9.6491 9.8601 9.8763 10.2460 10.2478 10.4998 10.5017 10.7617 10.7630 11.4566 11.4580 11.7346 11.7352 12.3766 12.3767 12.8642 12.8692 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 0.3507 0.3209 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 0.2302 ( 5789 PWs) bands (ev): 0.3853 0.3869 1.2059 1.2081 4.1449 4.1491 4.9909 5.0069 5.9467 5.9490 6.2492 6.2708 6.4513 6.4708 6.5282 6.5575 6.6501 6.6543 6.6932 6.7095 6.7544 6.7764 6.7794 6.7990 6.9354 6.9745 7.0111 7.0424 7.1565 7.1814 7.3216 7.3423 7.3797 7.4270 7.4723 7.4947 7.5423 7.5449 7.5867 7.6192 7.6737 7.7278 7.8029 7.8330 7.8538 7.8703 7.9300 7.9486 8.3142 8.3396 8.5514 8.5797 8.6158 8.6240 9.0291 9.0324 9.2629 9.2966 9.6826 9.6881 10.0305 10.0364 10.2986 10.3102 10.3768 10.3999 10.5997 10.6076 11.5892 11.6169 11.9775 12.0077 12.2401 12.2729 12.6206 12.6365 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 0.9998 0.9988 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 0.4604 ( 5763 PWs) bands (ev): 0.7378 0.7402 1.2872 1.2898 4.4244 4.4272 5.3840 5.3973 5.9965 6.0016 6.1936 6.1971 6.3040 6.3290 6.4256 6.4483 6.6119 6.6574 6.7465 6.7572 6.8334 6.8640 6.8850 6.9168 6.9512 6.9612 7.0334 7.0617 7.0881 7.1300 7.2651 7.3080 7.3486 7.3805 7.4141 7.4185 7.4654 7.4736 7.5092 7.5809 7.6381 7.7353 7.7924 7.8160 7.8669 7.9029 7.9870 8.0072 8.0236 8.0448 8.3345 8.3472 8.3816 8.4109 8.9562 8.9782 9.0239 9.0453 9.4916 9.5146 9.6863 9.7065 9.9441 9.9592 10.8733 10.8791 10.9724 10.9856 11.5187 11.5523 11.9396 11.9476 12.3694 12.3996 12.7731 12.7970 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 0.6906 ( 5756 PWs) bands (ev): 1.0735 1.0749 1.3370 1.3381 4.7938 4.7989 5.5614 5.5675 5.8080 5.8126 6.0822 6.0964 6.2608 6.2658 6.3250 6.3342 6.5831 6.6268 6.8256 6.8467 6.8715 6.8943 6.9774 7.0060 7.0586 7.0734 7.0830 7.1233 7.1615 7.1840 7.2262 7.2635 7.3216 7.3493 7.4019 7.4220 7.4269 7.4536 7.4825 7.5548 7.6088 7.6151 7.6568 7.6713 7.8452 7.8777 7.9371 7.9668 8.1347 8.1513 8.3160 8.3499 8.4734 8.4809 8.7028 8.7089 8.9056 8.9259 9.1819 9.1948 9.3815 9.3975 9.5433 9.5653 11.2966 11.3326 11.3942 11.4022 11.5826 11.6296 11.7632 11.7745 12.3010 12.3033 12.8446 12.8722 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 ( 5784 PWs) bands (ev): 0.1331 0.1331 1.3189 1.3189 3.9363 3.9363 5.3893 5.3893 5.4630 5.4630 6.3048 6.3048 6.4446 6.4446 6.5619 6.5619 6.5881 6.5881 6.6195 6.6195 6.6938 6.6938 6.8244 6.8244 6.9389 6.9389 7.0431 7.0431 7.3118 7.3118 7.3624 7.3624 7.4454 7.4454 7.5111 7.5111 7.5670 7.5670 7.6068 7.6068 7.7099 7.7099 7.7981 7.7981 7.8987 7.8987 8.0169 8.0169 8.0610 8.0610 8.8008 8.8008 9.0007 9.0007 9.2528 9.2528 9.3005 9.3005 9.3425 9.3425 10.1897 10.1897 10.1985 10.1985 10.3216 10.3216 11.1650 11.1650 11.3084 11.3084 11.5759 11.5759 12.6497 12.6497 12.6998 12.6998 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 0.2302 ( 5780 PWs) bands (ev): 0.2826 0.2835 1.3375 1.3388 4.0778 4.0799 5.4842 5.4905 5.5139 5.5152 6.2893 6.3063 6.4386 6.4505 6.5182 6.5362 6.6235 6.6423 6.6820 6.6948 6.7553 6.7665 6.8164 6.8401 6.9007 6.9324 7.0457 7.0457 7.1647 7.1916 7.3359 7.3729 7.4204 7.4504 7.4696 7.4880 7.5496 7.5552 7.5701 7.5845 7.6957 7.7104 7.8238 7.8426 7.8662 7.8860 7.9871 7.9984 8.0385 8.0643 8.4777 8.4815 8.6598 8.6628 9.0304 9.0402 9.3405 9.3464 9.5453 9.5647 10.0898 10.0910 10.2544 10.2557 10.5530 10.5633 10.8248 10.8474 11.4012 11.4194 11.9434 11.9578 12.3751 12.3914 12.5044 12.5149 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 0.0107 0.0051 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 0.4604 ( 5772 PWs) bands (ev): 0.6626 0.6639 1.3658 1.3674 4.4391 4.4432 5.6285 5.6374 5.7361 5.7422 6.1401 6.1414 6.3335 6.3672 6.4699 6.4740 6.6428 6.6672 6.7655 6.7815 6.8171 6.8277 6.8799 6.8824 6.9516 6.9824 7.0351 7.0430 7.0843 7.1335 7.2797 7.3180 7.3624 7.4031 7.4299 7.4379 7.4820 7.4918 7.5052 7.5157 7.6887 7.6928 7.7954 7.7999 7.8402 7.8481 7.9469 7.9764 8.0584 8.0610 8.1214 8.1530 8.4518 8.4530 8.8128 8.8255 9.3513 9.3586 9.5191 9.5273 9.6786 9.6854 9.9520 9.9592 10.9305 10.9422 11.0226 11.0376 11.5986 11.6085 11.6365 11.6575 12.4698 12.4749 12.7105 12.7138 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 0.6906 ( 5761 PWs) bands (ev): 1.0320 1.0327 1.3746 1.3753 4.8368 4.8401 5.4395 5.4425 5.8752 5.8807 5.9998 6.0045 6.3392 6.3514 6.3753 6.3795 6.6769 6.6908 6.7564 6.7649 6.8202 6.8215 6.9452 6.9477 7.0321 7.0524 7.1036 7.1235 7.1782 7.1812 7.2994 7.3058 7.3276 7.4062 7.4244 7.4323 7.4579 7.4706 7.4853 7.5037 7.5984 7.6296 7.7145 7.7242 7.8180 7.8238 7.8931 7.8975 8.1697 8.1718 8.2349 8.2399 8.4270 8.4352 8.6794 8.6844 9.1121 9.1139 9.2808 9.2863 9.3386 9.3430 9.5479 9.5545 11.3442 11.3443 11.4181 11.4220 11.5647 11.5698 11.6443 11.6677 12.3054 12.3157 12.8181 12.8215 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 ( 5774 PWs) bands (ev): 0.4966 0.4966 0.9026 0.9026 3.6574 3.6574 5.3459 5.3459 5.9238 5.9238 6.0262 6.0262 6.5356 6.5356 6.5594 6.5594 6.6001 6.6001 6.6457 6.6457 6.6848 6.6848 6.9785 6.9785 7.0088 7.0088 7.2191 7.2191 7.2514 7.2514 7.3586 7.3586 7.4473 7.4473 7.4929 7.4929 7.5398 7.5398 7.6103 7.6103 7.6771 7.6771 7.7402 7.7402 7.8465 7.8465 7.9968 7.9968 8.3628 8.3628 8.5485 8.5485 8.8807 8.8807 9.1205 9.1205 9.5128 9.5128 9.7470 9.7470 9.8975 9.8975 10.1247 10.1247 10.6113 10.6113 10.7127 10.7127 11.2290 11.2290 12.1290 12.1290 12.2833 12.2833 12.7337 12.7337 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 0.0001 0.0001 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 0.2302 ( 5771 PWs) bands (ev): 0.6132 0.6156 0.9761 0.9788 3.8065 3.8066 5.4064 5.4187 5.9341 5.9387 6.0615 6.0651 6.5206 6.5285 6.5838 6.5946 6.6132 6.6371 6.7022 6.7206 6.7669 6.7705 6.9377 6.9536 6.9848 6.9942 7.0542 7.0597 7.1173 7.1486 7.3491 7.3845 7.4185 7.4309 7.5109 7.5305 7.5594 7.5752 7.6318 7.6356 7.6693 7.6856 7.7435 7.7711 7.8099 7.8294 7.9678 7.9710 8.2680 8.2880 8.4499 8.4512 8.6713 8.6833 8.7128 8.7437 9.6118 9.6240 9.7984 9.8040 9.8986 9.9042 9.9883 9.9953 10.7405 10.7448 10.7670 10.7731 11.2805 11.2863 11.8509 11.8595 12.3401 12.3548 12.6228 12.6333 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 0.4604 ( 5774 PWs) bands (ev): 0.8983 0.9019 1.1405 1.1442 4.1996 4.2013 5.5903 5.6033 5.9136 5.9252 6.1463 6.1538 6.4325 6.4326 6.4603 6.4839 6.6655 6.6949 6.7980 6.7983 6.8609 6.8663 6.8842 6.9173 6.9688 6.9701 7.0232 7.0277 7.0732 7.0851 7.2836 7.3459 7.3748 7.3774 7.4038 7.4702 7.5161 7.5268 7.5876 7.6050 7.6758 7.7108 7.7839 7.8028 7.8955 7.8970 7.9399 7.9553 8.0853 8.0973 8.2217 8.2272 8.4623 8.4907 8.4971 8.5182 9.3910 9.4000 9.4206 9.4283 9.7127 9.7177 9.7585 9.7733 11.0048 11.0090 11.0631 11.0668 11.4275 11.4466 11.5990 11.6077 12.7037 12.7197 12.8070 12.8313 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 0.6906 ( 5767 PWs) bands (ev): 1.1552 1.1570 1.2680 1.2697 4.6495 4.6520 5.7752 5.7832 5.8885 5.8943 6.0321 6.0471 6.2516 6.2549 6.2869 6.2893 6.6668 6.6774 6.8687 6.8746 6.8845 6.8958 6.9514 6.9609 7.0243 7.0614 7.0637 7.0945 7.1319 7.1603 7.3035 7.3082 7.3314 7.3568 7.4191 7.4193 7.4339 7.4693 7.5199 7.5544 7.5888 7.5979 7.6251 7.6569 7.8032 7.8330 8.0084 8.0285 8.1241 8.1261 8.3413 8.3492 8.4740 8.5022 8.5320 8.5375 8.9840 8.9882 9.0415 9.0527 9.3114 9.3220 9.5049 9.5080 11.3367 11.3376 11.4754 11.4863 11.6588 11.6606 11.6888 11.7011 12.4806 12.4825 12.8042 12.8124 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 10.4915 ev ! total energy = -544.23113830 Ry Harris-Foulkes estimate = -544.23113830 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.76401203 Ry hartree contribution = 200.36404367 Ry xc contribution = -211.34978367 Ry ewald contribution = -286.48126952 Ry smearing contrib. (-TS) = -0.00011674 Ry convergence has been achieved in 17 iterations Writing output data file Zr3xCu2Gex2.save init_run : 9.39s CPU 21.87s WALL ( 1 calls) electrons : 208.92s CPU 212.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 6.38s WALL ( 1 calls) potinit : 0.50s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 180.60s CPU 181.98s WALL ( 17 calls) sum_band : 23.11s CPU 23.43s WALL ( 17 calls) v_of_rho : 0.38s CPU 0.89s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.37s CPU 0.59s WALL ( 18 calls) newd : 4.83s CPU 5.06s WALL ( 18 calls) mix_rho : 0.26s CPU 1.33s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.38s WALL ( 700 calls) cegterg : 173.85s CPU 175.02s WALL ( 340 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.39s WALL ( 340 calls) addusdens : 1.19s CPU 1.19s WALL ( 17 calls) Called by *egterg: h_psi : 90.32s CPU 91.84s WALL ( 1262 calls) s_psi : 10.87s CPU 10.97s WALL ( 1262 calls) g_psi : 0.17s CPU 0.17s WALL ( 902 calls) cdiaghg : 47.19s CPU 46.99s WALL ( 1242 calls) cegterg:over : 12.63s CPU 12.43s WALL ( 902 calls) cegterg:upda : 3.09s CPU 3.35s WALL ( 902 calls) cegterg:last : 1.65s CPU 1.73s WALL ( 341 calls) Called by h_psi: h_psi:vloc : 67.49s CPU 68.16s WALL ( 1262 calls) h_psi:vnl : 22.69s CPU 23.49s WALL ( 1262 calls) add_vuspsi : 9.13s CPU 9.47s WALL ( 1262 calls) General routines calbec : 18.65s CPU 19.05s WALL ( 1602 calls) fft : 0.79s CPU 1.83s WALL ( 542 calls) ffts : 0.06s CPU 0.25s WALL ( 140 calls) fftw : 77.74s CPU 78.20s WALL ( 321996 calls) interpolate : 0.23s CPU 0.42s WALL ( 140 calls) Parallel routines fft_scatter : 48.51s CPU 48.24s WALL ( 322678 calls) PWSCF : 3m47.08s CPU 4m29.74s WALL This run was terminated on: 7:39:32 12Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=