Program PWSCF v.5.1.1 starts on 2Jan2016 at 15:55:19 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-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 97 58 16 2494 1160 177 Max 99 59 18 2495 1179 179 Sum 4675 2815 805 119757 56209 8561 bravais-lattice index = 14 lattice parameter (alat) = 13.6193 a.u. unit-cell volume = 1021.7633 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 13.619255 celldm(2)= 1.000000 celldm(3)= 0.467046 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 0.467046 ) 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 2.141117 ) 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 Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Rh 17.00 102.90550 Rh( 1.00) Ga 13.00 69.72300 Ga( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3058739), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6117477), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9176216), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3058739), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6117477), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9176216), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3058739), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6117477), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9176216), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3058739), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6117477), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9176216), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 119757 G-vectors FFT dimensions: ( 90, 90, 40) Smooth grid: 56209 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 290, 122) NL pseudopotentials 0.56 Mb ( 145, 252) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2495) G-vector shells 0.01 Mb ( 1152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 290, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 0.94 Mb ( 252, 2, 122) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 101.98390, renormalised to 102.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 45.5 secs per-process dynamical memory: 67.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 67.9 secs total energy = -1221.78294990 Ry Harris-Foulkes estimate = -1222.68586886 Ry estimated scf accuracy < 1.92362640 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 3.1 total cpu time spent up to now is 89.0 secs total energy = -1222.09195667 Ry Harris-Foulkes estimate = -1222.59204201 Ry estimated scf accuracy < 1.99124436 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.2 total cpu time spent up to now is 106.3 secs total energy = -1222.33609872 Ry Harris-Foulkes estimate = -1222.36058555 Ry estimated scf accuracy < 0.06474806 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 3.9 total cpu time spent up to now is 129.2 secs total energy = -1222.33727653 Ry Harris-Foulkes estimate = -1222.35010137 Ry estimated scf accuracy < 0.04740479 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 2.8 total cpu time spent up to now is 147.2 secs total energy = -1222.34328773 Ry Harris-Foulkes estimate = -1222.34528926 Ry estimated scf accuracy < 0.01097893 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 5.2 total cpu time spent up to now is 169.4 secs total energy = -1222.34409692 Ry Harris-Foulkes estimate = -1222.34424866 Ry estimated scf accuracy < 0.00071789 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 5.4 total cpu time spent up to now is 198.9 secs total energy = -1222.34417153 Ry Harris-Foulkes estimate = -1222.34431538 Ry estimated scf accuracy < 0.00036315 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 3.1 total cpu time spent up to now is 220.9 secs total energy = -1222.34424719 Ry Harris-Foulkes estimate = -1222.34435892 Ry estimated scf accuracy < 0.00070922 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 237.0 secs total energy = -1222.34427626 Ry Harris-Foulkes estimate = -1222.34428670 Ry estimated scf accuracy < 0.00005057 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 256.7 secs total energy = -1222.34428407 Ry Harris-Foulkes estimate = -1222.34428461 Ry estimated scf accuracy < 0.00000207 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 3.3 total cpu time spent up to now is 279.0 secs total energy = -1222.34428444 Ry Harris-Foulkes estimate = -1222.34428467 Ry estimated scf accuracy < 0.00000126 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.9 total cpu time spent up to now is 295.0 secs total energy = -1222.34428454 Ry Harris-Foulkes estimate = -1222.34428455 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 4.4 total cpu time spent up to now is 325.2 secs total energy = -1222.34428456 Ry Harris-Foulkes estimate = -1222.34428456 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 342.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6981 PWs) bands (ev): -64.5616 -64.5616 -64.5608 -64.5608 -64.3477 -64.3477 -35.1727 -35.1727 -35.1693 -35.1693 -34.9791 -34.9791 -31.3001 -31.3001 -31.2954 -31.2954 -31.2506 -31.2506 -31.2446 -31.2446 -31.1167 -31.1167 -31.0633 -31.0633 -0.8535 -0.8535 -0.8426 -0.8426 -0.8161 -0.8161 -0.8008 -0.8008 -0.7980 -0.7980 -0.7965 -0.7965 -0.4223 -0.4223 -0.3993 -0.3993 -0.3680 -0.3680 -0.3572 -0.3572 -0.3564 -0.3564 -0.3344 -0.3344 -0.3269 -0.3269 -0.3252 -0.3252 -0.3191 -0.3191 4.3799 4.3799 6.9856 6.9856 6.9952 6.9952 8.5222 8.5222 9.4453 9.4453 9.7119 9.7119 9.7165 9.7165 10.1169 10.1169 10.2400 10.2400 10.4113 10.4113 10.6641 10.6641 10.7777 10.7777 10.9161 10.9161 11.4569 11.4569 11.5298 11.5298 11.5446 11.5446 11.5977 11.5977 11.8233 11.8233 11.8422 11.8422 11.9748 11.9748 12.1567 12.1567 12.3341 12.3341 13.9679 13.9679 14.0363 14.0363 14.5192 14.5192 15.0603 15.0603 15.1209 15.1209 15.1983 15.1983 15.5941 15.5941 16.0672 16.0672 16.1369 16.1369 16.1845 16.1845 16.2635 16.2635 17.4447 17.4448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1229 0.1229 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3059 ( 7053 PWs) bands (ev): -64.5613 -64.5613 -64.5607 -64.5607 -64.3474 -64.3474 -35.1734 -35.1734 -35.1713 -35.1713 -34.9808 -34.9808 -31.3035 -31.3035 -31.3008 -31.3008 -31.2493 -31.2491 -31.2452 -31.2452 -31.1220 -31.1220 -31.0626 -31.0625 -0.8462 -0.8462 -0.8433 -0.8332 -0.8139 -0.8139 -0.8035 -0.8035 -0.8031 -0.7936 -0.7936 -0.7933 -0.4169 -0.4169 -0.3910 -0.3905 -0.3649 -0.3649 -0.3625 -0.3625 -0.3520 -0.3520 -0.3334 -0.3330 -0.3297 -0.3297 -0.3283 -0.3278 -0.3164 -0.3164 4.6890 4.6890 7.0776 7.0882 7.0882 7.0884 8.8516 8.8516 9.6891 9.6986 9.6986 9.7048 9.7048 9.7127 10.2884 10.3781 10.4344 10.4344 10.4776 10.4776 10.6504 10.6652 10.6652 10.7349 10.9573 10.9573 11.1963 11.1963 11.2694 11.3659 11.3659 11.4123 11.4762 11.4876 11.4876 11.4988 12.1190 12.1211 12.1725 12.1725 12.2611 12.4244 12.4811 12.4811 14.1653 14.1847 14.1847 14.2306 14.4353 14.4353 15.2012 15.2249 15.2443 15.2443 15.3526 15.3526 15.6316 15.6316 15.7037 15.7396 15.7397 15.7602 15.7982 15.7982 16.3220 16.3220 16.7077 16.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6117 ( 7029 PWs) bands (ev): -64.5604 -64.5604 -64.5604 -64.5604 -64.3466 -64.3466 -35.1760 -35.1760 -35.1751 -35.1751 -34.9845 -34.9845 -31.3127 -31.3127 -31.3111 -31.3111 -31.2469 -31.2465 -31.2458 -31.2456 -31.1338 -31.1338 -31.0608 -31.0608 -0.8390 -0.8316 -0.8316 -0.8190 -0.8120 -0.8116 -0.8116 -0.8028 -0.8028 -0.7933 -0.7915 -0.7915 -0.4057 -0.4057 -0.3794 -0.3719 -0.3684 -0.3684 -0.3599 -0.3599 -0.3500 -0.3500 -0.3452 -0.3389 -0.3228 -0.3228 -0.3140 -0.3140 -0.3128 -0.3122 5.5650 5.5650 7.2807 7.2830 7.2830 7.3011 9.6264 9.6348 9.6348 9.6759 9.6773 9.6773 10.1194 10.1194 10.2304 10.3295 10.3295 10.3581 10.6242 10.6242 10.7276 10.8463 10.8463 10.8478 11.0293 11.0293 11.0414 11.0414 11.0970 11.1142 11.3000 11.3271 11.4299 11.4299 11.4733 11.4733 12.0603 12.1117 12.2323 12.2323 12.8908 12.8908 12.9187 12.9795 13.6140 13.6140 14.1719 14.1719 14.2013 14.2585 14.6969 14.6969 15.2425 15.2425 15.3169 15.3169 15.3265 15.3406 15.6137 15.6402 15.6402 15.6612 16.2900 16.2900 16.4431 16.4431 16.6896 16.7316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9176 ( 7017 PWs) bands (ev): -64.5601 -64.5601 -64.5597 -64.5597 -64.3459 -64.3459 -35.1798 -35.1798 -35.1764 -35.1764 -34.9875 -34.9875 -31.3223 -31.3223 -31.3172 -31.3172 -31.2475 -31.2474 -31.2434 -31.2434 -31.1432 -31.1432 -31.0594 -31.0594 -0.8317 -0.8225 -0.8204 -0.8204 -0.8139 -0.8139 -0.8064 -0.7998 -0.7998 -0.7982 -0.7941 -0.7941 -0.3966 -0.3966 -0.3790 -0.3790 -0.3765 -0.3704 -0.3633 -0.3633 -0.3443 -0.3398 -0.3395 -0.3395 -0.3120 -0.3120 -0.3074 -0.3074 -0.2960 -0.2956 6.7582 6.7582 7.4070 7.4070 7.4212 7.4329 9.2014 9.2014 9.7777 9.8061 9.8064 9.8064 10.2199 10.2319 10.2319 10.2703 10.2703 10.3260 10.4219 10.4567 10.4567 10.5553 10.5674 10.5675 11.0255 11.0808 11.0808 11.1640 11.3207 11.4502 11.5439 11.5439 11.7668 11.8270 11.8975 11.8975 11.9063 11.9063 12.6254 12.6254 13.1071 13.1071 13.3987 13.3987 13.4087 13.4258 13.6873 13.6873 13.9299 13.9367 13.9367 13.9898 14.5972 14.5972 15.4930 15.4930 15.5202 15.5546 16.0770 16.0843 16.0843 16.1038 16.2382 16.2382 16.6636 16.7068 16.7127 16.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6949 0.5798 0.5798 0.0273 0.0000 0.0000 0.0000 0.0000 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 ( 7034 PWs) bands (ev): -64.5616 -64.5616 -64.5610 -64.5610 -64.3477 -64.3477 -35.1723 -35.1723 -35.1697 -35.1697 -34.9791 -34.9791 -31.2995 -31.2995 -31.2960 -31.2960 -31.2498 -31.2498 -31.2454 -31.2454 -31.1167 -31.1167 -31.0633 -31.0633 -0.8535 -0.8533 -0.8445 -0.8442 -0.8160 -0.8160 -0.8023 -0.8011 -0.7984 -0.7972 -0.7956 -0.7954 -0.4232 -0.4231 -0.4000 -0.3999 -0.3691 -0.3687 -0.3607 -0.3596 -0.3564 -0.3560 -0.3309 -0.3309 -0.3263 -0.3263 -0.3241 -0.3235 -0.3182 -0.3179 4.5934 4.5934 6.5780 6.5843 6.9011 6.9104 8.6451 8.6514 9.2917 9.2995 9.4957 9.4987 9.9026 9.9205 10.0036 10.0198 10.2297 10.2540 10.4232 10.4252 10.7779 10.7850 10.8982 10.9018 11.1465 11.1686 11.2830 11.3147 11.4207 11.4226 11.4536 11.4675 11.5577 11.5738 11.6588 11.7060 11.8439 11.8768 12.0841 12.0910 12.5184 12.5220 12.8046 12.8065 13.7559 13.7702 14.0787 14.1024 14.7312 14.7327 14.8820 14.8906 14.9593 14.9794 15.2869 15.2951 15.5807 15.5869 15.8626 15.8731 16.0807 16.0847 16.2745 16.2829 16.3700 16.3719 17.2694 17.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3059 ( 7044 PWs) bands (ev): -64.5612 -64.5612 -64.5608 -64.5608 -64.3474 -64.3474 -35.1733 -35.1731 -35.1716 -35.1715 -34.9808 -34.9808 -31.3034 -31.3031 -31.3012 -31.3010 -31.2488 -31.2486 -31.2457 -31.2456 -31.1220 -31.1220 -31.0626 -31.0625 -0.8463 -0.8458 -0.8446 -0.8340 -0.8139 -0.8138 -0.8049 -0.8017 -0.8009 -0.7961 -0.7941 -0.7921 -0.4179 -0.4173 -0.3919 -0.3903 -0.3658 -0.3649 -0.3637 -0.3632 -0.3531 -0.3522 -0.3323 -0.3320 -0.3298 -0.3289 -0.3264 -0.3248 -0.3158 -0.3154 4.8886 4.8888 6.7312 6.7385 7.0055 7.0151 8.9587 8.9667 9.4342 9.4395 9.7456 9.7540 9.8738 9.9019 10.2175 10.2682 10.3491 10.3811 10.4571 10.5343 10.6615 10.6835 10.7562 10.8034 11.0045 11.0444 11.1883 11.2310 11.2740 11.3273 11.3456 11.3875 11.4167 11.4911 11.7398 11.7841 11.8509 11.8799 11.9223 11.9650 12.7411 12.7649 12.9843 13.0045 13.6545 13.6921 14.0313 14.0590 14.4438 14.4907 14.9305 14.9674 15.0163 15.0642 15.3720 15.4389 15.5921 15.6050 15.6259 15.6498 15.8666 15.8914 16.2752 16.3018 16.5581 16.5809 16.8800 16.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 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 0.0000 0.0000 k = 0.0000 0.2887 0.6117 ( 7033 PWs) bands (ev): -64.5604 -64.5604 -64.5604 -64.5604 -64.3466 -64.3466 -35.1761 -35.1759 -35.1752 -35.1750 -34.9845 -34.9845 -31.3128 -31.3126 -31.3113 -31.3111 -31.2467 -31.2464 -31.2459 -31.2457 -31.1338 -31.1338 -31.0608 -31.0608 -0.8400 -0.8316 -0.8310 -0.8188 -0.8135 -0.8125 -0.8109 -0.8024 -0.8017 -0.7946 -0.7923 -0.7902 -0.4055 -0.4052 -0.3816 -0.3726 -0.3696 -0.3682 -0.3605 -0.3605 -0.3492 -0.3486 -0.3449 -0.3386 -0.3240 -0.3238 -0.3136 -0.3123 -0.3118 -0.3107 5.7133 5.7139 7.0952 7.1039 7.2436 7.2550 9.5001 9.5288 9.7049 9.7256 9.7646 9.7781 10.1584 10.2202 10.3058 10.3136 10.3925 10.4230 10.4573 10.5020 10.7786 10.8342 10.8885 10.9162 10.9374 10.9841 11.0099 11.1508 11.1629 11.1984 11.3352 11.3636 11.3898 11.4291 11.5263 11.5544 11.9059 11.9678 12.0289 12.0932 12.9036 12.9326 13.1805 13.2343 13.4980 13.5292 13.5488 13.5686 14.0242 14.0651 14.9148 14.9184 14.9905 14.9908 15.2975 15.3144 15.5220 15.5563 15.8559 15.8938 15.9416 15.9716 16.2612 16.2967 16.4505 16.4830 16.7118 16.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 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 0.0000 0.0000 k = 0.0000 0.2887 0.9176 ( 6998 PWs) bands (ev): -64.5600 -64.5600 -64.5597 -64.5597 -64.3459 -64.3459 -35.1794 -35.1793 -35.1769 -35.1768 -34.9875 -34.9875 -31.3217 -31.3216 -31.3179 -31.3178 -31.2470 -31.2469 -31.2439 -31.2439 -31.1432 -31.1432 -31.0594 -31.0594 -0.8328 -0.8237 -0.8211 -0.8203 -0.8163 -0.8150 -0.8038 -0.8009 -0.8005 -0.7961 -0.7930 -0.7924 -0.3948 -0.3947 -0.3813 -0.3806 -0.3782 -0.3714 -0.3645 -0.3642 -0.3442 -0.3406 -0.3383 -0.3379 -0.3097 -0.3092 -0.3088 -0.3084 -0.2959 -0.2949 6.7755 6.7765 7.4180 7.4207 7.4349 7.4461 9.2754 9.2808 9.6833 9.7000 9.7785 9.8012 10.0400 10.0766 10.0922 10.1286 10.3317 10.3805 10.4164 10.5131 10.6605 10.6890 10.7510 10.7968 11.0131 11.1263 11.1533 11.2371 11.2994 11.4163 11.4450 11.4776 11.8280 11.8313 12.0444 12.0738 12.1299 12.1649 12.5761 12.6126 12.7903 12.8268 13.0858 13.1240 13.2681 13.2909 13.3815 13.4108 13.8540 13.8831 14.1034 14.1135 14.3535 14.3609 15.5284 15.5367 15.7724 15.7914 15.9092 15.9569 16.0713 16.0871 16.1781 16.2139 16.6117 16.6557 16.6899 16.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7060 PWs) bands (ev): -64.5614 -64.5614 -64.5612 -64.5612 -64.3477 -64.3477 -35.1716 -35.1716 -35.1704 -35.1704 -34.9791 -34.9791 -31.2986 -31.2986 -31.2970 -31.2970 -31.2486 -31.2486 -31.2466 -31.2466 -31.1167 -31.1167 -31.0633 -31.0633 -0.8531 -0.8531 -0.8462 -0.8462 -0.8160 -0.8160 -0.8013 -0.8013 -0.7986 -0.7986 -0.7944 -0.7944 -0.4241 -0.4241 -0.4007 -0.4007 -0.3697 -0.3697 -0.3612 -0.3612 -0.3566 -0.3566 -0.3291 -0.3291 -0.3252 -0.3252 -0.3218 -0.3218 -0.3172 -0.3172 4.9208 4.9208 6.0707 6.0707 6.8357 6.8357 8.7567 8.7567 9.2131 9.2131 9.5463 9.5463 9.7236 9.7236 9.8106 9.8106 10.4392 10.4392 10.6322 10.6322 10.9300 10.9300 10.9421 10.9421 11.1905 11.1905 11.2666 11.2666 11.3158 11.3158 11.3885 11.3885 11.4855 11.4855 11.6156 11.6156 11.8407 11.8407 12.1316 12.1316 13.0027 13.0027 13.3206 13.3206 13.4462 13.4462 14.1982 14.1982 14.5943 14.5943 14.7886 14.7886 14.9627 14.9627 15.2213 15.2213 15.5771 15.5771 15.8344 15.8344 16.2705 16.2705 16.3267 16.3267 16.7292 16.7292 16.9373 16.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3059 ( 7050 PWs) bands (ev): -64.5611 -64.5611 -64.5609 -64.5609 -64.3474 -64.3474 -35.1731 -35.1724 -35.1724 -35.1717 -34.9808 -34.9808 -31.3032 -31.3023 -31.3021 -31.3012 -31.2479 -31.2478 -31.2465 -31.2464 -31.1220 -31.1220 -31.0626 -31.0626 -0.8464 -0.8464 -0.8446 -0.8353 -0.8141 -0.8139 -0.8053 -0.7989 -0.7989 -0.7976 -0.7956 -0.7925 -0.4188 -0.4177 -0.3932 -0.3897 -0.3676 -0.3660 -0.3641 -0.3624 -0.3535 -0.3524 -0.3322 -0.3316 -0.3292 -0.3288 -0.3231 -0.3226 -0.3152 -0.3145 5.1886 5.1892 6.2886 6.2915 6.9430 6.9490 8.9963 9.0089 9.4831 9.4905 9.6472 9.6683 9.9141 9.9259 10.0753 10.0907 10.3917 10.4512 10.6530 10.6578 10.8415 10.8573 10.9155 10.9533 10.9687 11.0018 11.0423 11.0982 11.2193 11.2464 11.3246 11.3457 11.3916 11.4485 11.5125 11.5332 11.7706 11.8803 12.3992 12.4085 12.8162 12.8765 13.1058 13.1144 13.5913 13.5996 13.8968 13.9095 14.2318 14.2800 14.8775 14.9060 14.9723 14.9940 15.3582 15.4145 15.5369 15.5411 15.6586 15.6595 16.2387 16.2743 16.5779 16.5801 16.8124 16.8442 16.9420 16.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9630 0.9107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6117 ( 7028 PWs) bands (ev): -64.5604 -64.5604 -64.5604 -64.5604 -64.3466 -64.3466 -35.1762 -35.1759 -35.1753 -35.1749 -34.9845 -34.9845 -31.3129 -31.3124 -31.3116 -31.3110 -31.2465 -31.2463 -31.2461 -31.2459 -31.1338 -31.1338 -31.0608 -31.0608 -0.8409 -0.8316 -0.8305 -0.8189 -0.8142 -0.8126 -0.8112 -0.8022 -0.8007 -0.7944 -0.7931 -0.7902 -0.4052 -0.4047 -0.3837 -0.3724 -0.3722 -0.3676 -0.3612 -0.3610 -0.3484 -0.3472 -0.3443 -0.3385 -0.3255 -0.3251 -0.3134 -0.3110 -0.3096 -0.3095 5.9179 5.9194 6.8502 6.8567 7.2087 7.2197 9.3674 9.3895 9.8102 9.8176 9.9590 9.9606 10.1565 10.2153 10.2421 10.2858 10.3998 10.4566 10.4764 10.5002 10.6943 10.7863 10.9157 10.9178 10.9831 11.0268 11.1031 11.1048 11.2249 11.2828 11.2971 11.3472 11.4040 11.4480 11.5086 11.5480 11.8469 11.9347 12.2035 12.2251 12.5946 12.6345 12.9712 12.9921 13.2808 13.2970 13.4646 13.4874 14.1146 14.1502 14.9199 14.9458 15.0039 15.0687 15.3959 15.4111 15.4791 15.5089 16.0208 16.0272 16.2788 16.3043 16.3219 16.3335 16.5774 16.6085 16.6549 16.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9176 ( 7030 PWs) bands (ev): -64.5600 -64.5600 -64.5598 -64.5598 -64.3460 -64.3460 -35.1789 -35.1785 -35.1778 -35.1774 -34.9875 -34.9875 -31.3209 -31.3203 -31.3192 -31.3186 -31.2461 -31.2461 -31.2448 -31.2448 -31.1433 -31.1433 -31.0594 -31.0594 -0.8339 -0.8248 -0.8220 -0.8205 -0.8181 -0.8157 -0.8021 -0.8018 -0.8005 -0.7946 -0.7924 -0.7909 -0.3928 -0.3927 -0.3837 -0.3823 -0.3800 -0.3723 -0.3657 -0.3652 -0.3443 -0.3415 -0.3369 -0.3363 -0.3107 -0.3104 -0.3068 -0.3067 -0.2958 -0.2942 6.7915 6.7934 7.4305 7.4335 7.4521 7.4621 9.2892 9.3082 9.6624 9.6699 9.7906 9.8098 9.8329 9.8404 10.0718 10.1164 10.4696 10.5145 10.5639 10.5858 10.8397 10.8706 10.9785 10.9833 11.0450 11.0731 11.1618 11.1786 11.2386 11.2453 11.3542 11.3686 11.6300 11.6362 12.2597 12.3136 12.3235 12.3330 12.5443 12.6588 12.6718 12.7059 12.8565 12.8967 13.0596 13.0648 13.4248 13.4656 13.6595 13.6733 14.1437 14.1791 14.2084 14.2798 15.2268 15.2420 15.5902 15.6025 15.7651 15.7845 16.2032 16.2256 16.4737 16.4764 16.5850 16.5972 16.6872 16.6925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7058 PWs) bands (ev): -64.5614 -64.5614 -64.5612 -64.5612 -64.3477 -64.3477 -35.1716 -35.1716 -35.1704 -35.1704 -34.9791 -34.9791 -31.2986 -31.2986 -31.2970 -31.2970 -31.2486 -31.2486 -31.2466 -31.2466 -31.1167 -31.1167 -31.0634 -31.0634 -0.8531 -0.8531 -0.8462 -0.8462 -0.8159 -0.8159 -0.8012 -0.8012 -0.7988 -0.7988 -0.7944 -0.7944 -0.4241 -0.4241 -0.4007 -0.4007 -0.3697 -0.3697 -0.3612 -0.3612 -0.3567 -0.3567 -0.3290 -0.3290 -0.3244 -0.3244 -0.3224 -0.3224 -0.3174 -0.3174 4.9015 4.9015 6.2742 6.2742 6.5805 6.5805 8.9581 8.9581 9.1199 9.1199 9.4956 9.4956 9.7388 9.7388 9.8504 9.8504 10.4282 10.4282 10.6227 10.6227 10.9317 10.9317 11.0970 11.0970 11.1192 11.1192 11.1833 11.1833 11.2982 11.2982 11.3910 11.3910 11.5573 11.5573 11.6265 11.6265 11.7261 11.7261 12.3219 12.3219 12.5842 12.5842 13.3673 13.3673 13.6573 13.6573 14.0695 14.0695 14.6732 14.6732 14.7587 14.7587 15.0087 15.0087 15.3285 15.3285 15.4838 15.4838 15.8332 15.8332 16.2381 16.2381 16.3426 16.3426 16.7011 16.7011 17.1975 17.1975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3059 ( 7053 PWs) bands (ev): -64.5611 -64.5611 -64.5609 -64.5609 -64.3474 -64.3474 -35.1730 -35.1727 -35.1721 -35.1717 -34.9808 -34.9808 -31.3031 -31.3026 -31.3018 -31.3012 -31.2479 -31.2478 -31.2465 -31.2464 -31.1220 -31.1220 -31.0626 -31.0626 -0.8464 -0.8457 -0.8454 -0.8353 -0.8140 -0.8139 -0.8052 -0.7995 -0.7988 -0.7977 -0.7948 -0.7930 -0.4186 -0.4180 -0.3932 -0.3898 -0.3675 -0.3668 -0.3633 -0.3624 -0.3534 -0.3528 -0.3324 -0.3318 -0.3287 -0.3285 -0.3229 -0.3228 -0.3153 -0.3148 5.1722 5.1725 6.4665 6.4685 6.7337 6.7367 9.2262 9.2346 9.2970 9.2982 9.6896 9.6936 9.8857 9.9047 10.0776 10.0861 10.4335 10.4425 10.6199 10.6306 10.8219 10.8392 10.8676 10.8859 11.0489 11.0654 11.0949 11.1165 11.2582 11.3007 11.3105 11.3794 11.4340 11.4682 11.5611 11.5978 11.7667 11.8314 12.2310 12.2315 12.7317 12.7326 13.2996 13.3036 13.4426 13.4615 13.8929 13.9139 14.3214 14.3428 14.8119 14.8259 15.0345 15.0536 15.4921 15.5099 15.5529 15.5550 15.6465 15.6526 16.1184 16.1378 16.5123 16.5262 16.7663 16.7715 17.1163 17.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.8809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6117 ( 7039 PWs) bands (ev): -64.5604 -64.5604 -64.5604 -64.5604 -64.3466 -64.3466 -35.1762 -35.1758 -35.1754 -35.1749 -34.9845 -34.9845 -31.3129 -31.3123 -31.3117 -31.3110 -31.2465 -31.2463 -31.2461 -31.2459 -31.1338 -31.1338 -31.0608 -31.0608 -0.8409 -0.8314 -0.8308 -0.8190 -0.8134 -0.8134 -0.8111 -0.8016 -0.8012 -0.7948 -0.7924 -0.7907 -0.4051 -0.4048 -0.3836 -0.3728 -0.3707 -0.3690 -0.3612 -0.3610 -0.3479 -0.3473 -0.3446 -0.3387 -0.3253 -0.3251 -0.3126 -0.3112 -0.3102 -0.3097 5.9097 5.9106 6.9508 6.9551 7.1067 7.1137 9.4971 9.5107 9.7080 9.7138 9.9199 9.9313 10.1881 10.1962 10.2426 10.2490 10.3495 10.3619 10.4256 10.4574 10.7730 10.8136 10.9285 10.9804 11.0629 11.0800 11.1353 11.1832 11.2149 11.2494 11.3312 11.3515 11.4463 11.4748 11.5612 11.6647 11.8908 11.9302 11.9707 12.0010 12.6243 12.6277 13.0603 13.0629 13.2532 13.2574 13.5095 13.5365 13.9430 13.9557 14.8812 14.8963 14.9654 14.9901 15.5589 15.5779 15.5841 15.6127 16.0413 16.0484 16.2562 16.2610 16.3986 16.4100 16.4497 16.4701 16.7308 16.7424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4663 0.2547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9176 ( 7034 PWs) bands (ev): -64.5600 -64.5600 -64.5598 -64.5598 -64.3460 -64.3460 -35.1788 -35.1786 -35.1776 -35.1774 -34.9875 -34.9875 -31.3208 -31.3205 -31.3190 -31.3187 -31.2461 -31.2461 -31.2448 -31.2448 -31.1433 -31.1433 -31.0594 -31.0594 -0.8338 -0.8247 -0.8217 -0.8210 -0.8175 -0.8163 -0.8020 -0.8015 -0.8010 -0.7946 -0.7920 -0.7913 -0.3930 -0.3928 -0.3827 -0.3823 -0.3804 -0.3728 -0.3655 -0.3653 -0.3441 -0.3409 -0.3372 -0.3370 -0.3105 -0.3104 -0.3067 -0.3067 -0.2959 -0.2942 6.7920 6.7930 7.4329 7.4340 7.4494 7.4595 9.3806 9.3831 9.5740 9.6124 9.6931 9.7337 9.9184 9.9593 9.9698 9.9949 10.5116 10.5579 10.5960 10.6335 10.8796 10.8840 10.9323 10.9445 11.0164 11.0939 11.1225 11.1237 11.3068 11.3133 11.3939 11.4177 11.7631 11.7703 12.1577 12.1625 12.2296 12.2766 12.4231 12.4873 12.7994 12.8275 12.9664 12.9744 12.9763 13.0030 13.5168 13.5332 13.6935 13.7390 14.0885 14.0967 14.1390 14.1692 15.3737 15.3903 15.4396 15.4480 15.8078 15.8160 15.8256 15.8299 16.6360 16.6549 16.6785 16.6890 16.9446 16.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.9411 ev ! total energy = -1222.34428456 Ry Harris-Foulkes estimate = -1222.34428456 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -640.88767733 Ry hartree contribution = 402.46160935 Ry xc contribution = -239.60834503 Ry ewald contribution = -744.30960261 Ry smearing contrib. (-TS) = -0.00026894 Ry convergence has been achieved in 14 iterations Writing output data file ZrGaRh.save init_run : 11.41s CPU 22.74s WALL ( 1 calls) electrons : 289.90s CPU 296.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.50s CPU 7.61s WALL ( 1 calls) potinit : 0.35s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 251.50s CPU 255.81s WALL ( 14 calls) sum_band : 30.42s CPU 31.06s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.87s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.21s CPU 0.50s WALL ( 15 calls) newd : 7.99s CPU 8.15s WALL ( 15 calls) mix_rho : 0.26s CPU 1.24s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.34s WALL ( 464 calls) cegterg : 245.20s CPU 249.26s WALL ( 224 calls) Called by sum_band: sum_band:bec : 3.12s CPU 3.21s WALL ( 224 calls) addusdens : 2.73s CPU 2.73s WALL ( 14 calls) Called by *egterg: h_psi : 107.57s CPU 109.45s WALL ( 950 calls) s_psi : 13.58s CPU 13.65s WALL ( 950 calls) g_psi : 0.17s CPU 0.17s WALL ( 710 calls) cdiaghg : 85.32s CPU 85.48s WALL ( 934 calls) cegterg:over : 18.77s CPU 18.64s WALL ( 710 calls) cegterg:upda : 5.04s CPU 5.08s WALL ( 710 calls) cegterg:last : 2.88s CPU 2.89s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 79.87s CPU 80.67s WALL ( 950 calls) h_psi:vnl : 27.47s CPU 28.48s WALL ( 950 calls) add_vuspsi : 11.03s CPU 11.55s WALL ( 950 calls) General routines calbec : 22.87s CPU 23.30s WALL ( 1174 calls) fft : 0.61s CPU 1.72s WALL ( 449 calls) ffts : 0.06s CPU 0.18s WALL ( 116 calls) fftw : 90.49s CPU 91.22s WALL ( 322992 calls) interpolate : 0.19s CPU 0.32s WALL ( 116 calls) Parallel routines fft_scatter : 55.87s CPU 56.19s WALL ( 323557 calls) PWSCF : 5m11.94s CPU 5m55.11s WALL This run was terminated on: 16: 1:14 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=