Program PWSCF v.5.1.1 starts on 2Jan2016 at 17:45:39 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 74 62 17 1574 1192 187 Max 76 63 18 1575 1203 190 Sum 3595 3001 859 75589 57509 9021 bravais-lattice index = 14 lattice parameter (alat) = 14.7304 a.u. unit-cell volume = 1202.7478 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 14.730414 celldm(2)= 1.000000 celldm(3)= 0.434509 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 0.434509 ) 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 2.301447 ) 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2876808), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5753617), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8630425), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1507234), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2876808), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5753617), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8630425), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1507234), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2876808), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5753617), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8630425), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1507234), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2876808), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5753617), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8630425), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1507234), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 75589 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 57509 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 316, 72) NL pseudopotentials 0.48 Mb ( 158, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1575) G-vector shells 0.01 Mb ( 785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 316, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.44 Mb ( 198, 2, 72) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 59.98134, renormalised to 60.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 64.1 secs per-process dynamical memory: 60.3 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 78.7 secs total energy = -500.65368913 Ry Harris-Foulkes estimate = -501.82394048 Ry estimated scf accuracy < 2.40671165 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 7.0 total cpu time spent up to now is 98.9 secs total energy = -498.65026842 Ry Harris-Foulkes estimate = -503.91011542 Ry estimated scf accuracy < 55.82180508 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 114.5 secs total energy = -501.59520210 Ry Harris-Foulkes estimate = -501.67246383 Ry estimated scf accuracy < 0.59991595 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.2 total cpu time spent up to now is 123.1 secs total energy = -501.54973220 Ry Harris-Foulkes estimate = -501.61675234 Ry estimated scf accuracy < 0.29955844 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.8 total cpu time spent up to now is 135.2 secs total energy = -501.58230207 Ry Harris-Foulkes estimate = -501.60508103 Ry estimated scf accuracy < 0.07339306 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.5 total cpu time spent up to now is 147.1 secs total energy = -501.58905167 Ry Harris-Foulkes estimate = -501.59765939 Ry estimated scf accuracy < 0.03296344 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 3.5 total cpu time spent up to now is 158.7 secs total energy = -501.59469338 Ry Harris-Foulkes estimate = -501.59565616 Ry estimated scf accuracy < 0.00693162 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 6.6 total cpu time spent up to now is 175.9 secs total energy = -501.59505420 Ry Harris-Foulkes estimate = -501.59594438 Ry estimated scf accuracy < 0.00272743 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 6.3 total cpu time spent up to now is 191.7 secs total energy = -501.59559130 Ry Harris-Foulkes estimate = -501.59570410 Ry estimated scf accuracy < 0.00053817 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 2.6 total cpu time spent up to now is 201.9 secs total energy = -501.59561881 Ry Harris-Foulkes estimate = -501.59565166 Ry estimated scf accuracy < 0.00014380 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 4.7 total cpu time spent up to now is 215.1 secs total energy = -501.59565121 Ry Harris-Foulkes estimate = -501.59565147 Ry estimated scf accuracy < 0.00000305 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 6.2 total cpu time spent up to now is 236.4 secs total energy = -501.59565008 Ry Harris-Foulkes estimate = -501.59566115 Ry estimated scf accuracy < 0.00004345 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 5.5 total cpu time spent up to now is 255.7 secs total energy = -501.59565504 Ry Harris-Foulkes estimate = -501.59565504 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.2 total cpu time spent up to now is 270.6 secs total energy = -501.59565500 Ry Harris-Foulkes estimate = -501.59565510 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.0 total cpu time spent up to now is 283.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7155 PWs) bands (ev): -5.0396 -5.0396 -5.0323 -5.0323 -5.0016 -5.0016 -4.9944 -4.9944 -4.5901 -4.5901 -4.5823 -4.5823 -4.5534 -4.5534 -4.5446 -4.5446 -4.5401 -4.5401 -4.5327 -4.5327 1.3981 1.3981 2.9445 2.9445 4.4190 4.4190 5.1228 5.1228 5.6890 5.6890 5.7571 5.7571 6.0748 6.0748 6.1313 6.1313 6.2966 6.2966 6.3337 6.3337 6.6047 6.6047 6.6368 6.6368 7.7918 7.7918 7.8007 7.8007 7.9112 7.9112 9.2138 9.2138 9.2196 9.2196 9.5553 9.5553 9.8526 9.8526 9.8973 9.8973 9.9317 9.9317 9.9509 9.9509 10.4675 10.4675 10.4864 10.4864 10.8430 10.8431 10.8666 10.8667 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 0.9518 0.9518 0.9285 0.9285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2877 ( 7167 PWs) bands (ev): -5.0356 -5.0356 -5.0300 -5.0300 -5.0024 -5.0004 -4.9971 -4.9947 -4.5842 -4.5842 -4.5778 -4.5778 -4.5577 -4.5553 -4.5513 -4.5491 -4.5384 -4.5384 -4.5329 -4.5329 1.6274 1.6274 3.0404 3.0404 4.6049 4.6049 5.2758 5.2758 5.7619 5.8199 5.8199 5.8219 6.0042 6.0762 6.0762 6.1007 6.5110 6.5580 6.5580 6.5612 6.8679 6.8689 6.8831 6.8831 7.8243 7.8304 7.8324 7.8324 8.0166 8.0166 9.0075 9.0075 9.0305 9.0305 9.0377 9.0455 9.5034 9.5034 9.5382 9.5614 9.5837 9.5837 9.7044 9.7044 10.4302 10.4344 10.4344 10.4968 10.7001 10.7019 10.7777 10.8027 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 0.0000 0.0000 0.0000 0.0000 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 0.5754 ( 7202 PWs) bands (ev): -5.0280 -5.0280 -5.0256 -5.0256 -5.0047 -4.9994 -4.9991 -4.9987 -4.5687 -4.5687 -4.5678 -4.5648 -4.5648 -4.5632 -4.5629 -4.5609 -4.5361 -4.5361 -4.5321 -4.5321 2.2839 2.2839 3.3046 3.3046 5.0892 5.0892 5.6334 5.6334 5.8351 5.8367 5.8367 5.8648 6.0531 6.0879 6.1740 6.1740 7.0798 7.0916 7.0916 7.1043 7.3073 7.3192 7.3267 7.3267 7.9056 7.9056 7.9863 8.0043 8.0043 8.0070 8.2353 8.2353 8.7034 8.7034 8.8447 8.8447 8.8517 8.8519 8.9110 8.9110 9.1040 9.1236 9.1236 9.1309 9.9804 9.9804 9.9967 10.0445 10.1378 10.1378 10.4725 10.4725 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 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8630 ( 7208 PWs) bands (ev): -5.0260 -5.0260 -5.0199 -5.0199 -5.0078 -5.0040 -4.9990 -4.9983 -4.5796 -4.5765 -4.5702 -4.5686 -4.5524 -4.5524 -4.5488 -4.5488 -4.5368 -4.5368 -4.5284 -4.5284 3.2562 3.2562 3.6369 3.6369 5.6166 5.6166 5.8057 5.8057 5.8603 5.8623 6.0225 6.0225 6.0846 6.0855 6.1807 6.1807 6.8900 6.8900 7.1314 7.1314 7.1585 7.1598 7.6355 7.6514 7.6919 7.6919 7.9152 7.9152 7.9295 7.9295 8.1360 8.1360 8.2313 8.2313 8.2437 8.2599 9.0887 9.1097 9.1150 9.1150 9.4155 9.4181 9.4181 9.4228 9.6268 9.6268 9.6381 9.6381 9.6442 9.6762 10.1944 10.1944 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 k = 0.0000 0.0000-1.1507 ( 7226 PWs) bands (ev): -5.0261 -5.0261 -5.0177 -5.0177 -5.0078 -5.0078 -4.9986 -4.9986 -4.5834 -4.5834 -4.5723 -4.5723 -4.5452 -4.5452 -4.5410 -4.5410 -4.5377 -4.5377 -4.5270 -4.5270 3.8066 3.8066 3.9979 3.9979 5.6639 5.6639 5.7947 5.7947 5.8543 5.8543 5.8799 5.8799 6.0716 6.0716 6.1574 6.1574 6.7258 6.7258 7.0587 7.0587 7.0905 7.0905 7.5398 7.5398 7.5768 7.5768 7.5797 7.5797 7.6818 7.6818 7.8110 7.8110 8.5883 8.5883 8.6206 8.6206 9.1960 9.1960 9.2344 9.2344 9.4437 9.4437 9.5662 9.5662 9.5741 9.5741 9.9170 9.9170 9.9499 9.9499 10.0900 10.0900 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 0.9866 0.9866 0.8134 0.8134 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 ( 7177 PWs) bands (ev): -5.0388 -5.0387 -5.0334 -5.0334 -5.0006 -5.0006 -4.9953 -4.9953 -4.5892 -4.5892 -4.5835 -4.5834 -4.5524 -4.5524 -4.5460 -4.5460 -4.5387 -4.5387 -4.5335 -4.5335 1.5950 1.5950 2.7127 2.7128 4.2619 4.2623 5.0462 5.0463 5.6096 5.6253 5.7393 5.7652 6.0642 6.0646 6.0764 6.0960 6.1746 6.1833 6.2351 6.2548 6.6463 6.6581 6.9659 6.9811 7.8693 7.8788 8.0118 8.0232 8.3198 8.3199 8.8512 8.8567 9.0248 9.0258 9.6618 9.6629 10.0011 10.0015 10.0186 10.0451 10.0803 10.0904 10.1883 10.2071 10.4456 10.4637 10.6063 10.6219 10.6865 10.6984 10.7933 10.7976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2877 ( 7167 PWs) bands (ev): -5.0349 -5.0348 -5.0309 -5.0308 -5.0013 -5.0000 -4.9975 -4.9956 -4.5834 -4.5832 -4.5787 -4.5787 -4.5566 -4.5551 -4.5521 -4.5502 -4.5374 -4.5373 -4.5335 -4.5333 1.8125 1.8126 2.8351 2.8359 4.4516 4.4522 5.2088 5.2184 5.7367 5.7746 5.8244 5.8523 5.9973 6.0468 6.0934 6.1181 6.2899 6.3198 6.4414 6.4529 6.8875 6.8967 7.1886 7.1976 7.9154 7.9202 8.0386 8.0478 8.3618 8.3666 8.6523 8.6580 8.8726 8.8748 9.3586 9.3651 9.5534 9.5611 9.6860 9.7078 9.7262 9.7354 9.8189 9.8260 10.2389 10.2648 10.3708 10.4067 10.5980 10.6166 10.7249 10.7428 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 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.5754 ( 7177 PWs) bands (ev): -5.0277 -5.0277 -5.0260 -5.0259 -5.0037 -4.9995 -4.9992 -4.9988 -4.5685 -4.5682 -4.5672 -4.5654 -4.5650 -4.5635 -4.5628 -4.5613 -4.5354 -4.5353 -4.5326 -4.5323 2.4317 2.4320 3.1676 3.1689 4.9427 4.9438 5.5960 5.6193 5.8382 5.8481 5.8950 5.9175 6.0759 6.1128 6.1880 6.2193 6.7208 6.7569 6.8665 6.8907 7.3217 7.3290 7.5138 7.5173 7.7879 7.8017 8.0453 8.0591 8.2881 8.3045 8.5137 8.5257 8.6614 8.6664 8.8044 8.8095 8.8301 8.8380 9.1466 9.1659 9.1970 9.2041 9.2440 9.2577 9.7838 9.8027 9.8085 9.8375 10.3109 10.3477 10.4532 10.4930 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 0.9985 0.9855 0.9759 0.6829 0.4402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8630 ( 7196 PWs) bands (ev): -5.0252 -5.0252 -5.0207 -5.0206 -5.0066 -5.0034 -4.9995 -4.9994 -4.5784 -4.5758 -4.5709 -4.5700 -4.5518 -4.5517 -4.5491 -4.5490 -4.5358 -4.5357 -4.5295 -4.5295 3.3352 3.3355 3.5848 3.5857 5.4823 5.4846 5.8345 5.8460 5.8884 5.9243 6.0459 6.0629 6.1020 6.1283 6.1794 6.1865 6.6526 6.6762 7.0662 7.0821 7.2311 7.2498 7.3949 7.4220 7.7703 7.7831 7.9529 7.9643 8.1522 8.1608 8.1939 8.2115 8.2264 8.2403 8.4555 8.4669 8.9256 8.9357 9.1086 9.1148 9.2076 9.2149 9.3025 9.3204 9.3309 9.3386 9.5005 9.5127 10.1658 10.1749 10.4136 10.4403 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 0.9690 0.9480 0.0284 0.0078 0.0036 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-1.1507 ( 7188 PWs) bands (ev): -5.0250 -5.0249 -5.0188 -5.0188 -5.0065 -5.0065 -4.9996 -4.9996 -4.5819 -4.5819 -4.5736 -4.5736 -4.5446 -4.5446 -4.5415 -4.5415 -4.5362 -4.5362 -4.5282 -4.5282 3.8009 3.8013 3.9966 3.9971 5.6336 5.6390 5.7298 5.7308 5.9004 5.9005 5.9481 5.9565 6.0741 6.1000 6.2853 6.3316 6.6134 6.6209 6.7085 6.7126 7.0826 7.1036 7.2844 7.2867 7.8195 7.8262 7.8921 7.8931 7.9906 8.0034 8.0086 8.0116 8.4365 8.4503 8.6463 8.6527 8.7929 8.7931 9.1730 9.1885 9.2210 9.2214 9.3004 9.3027 9.3722 9.3874 9.4035 9.4049 10.4113 10.4144 10.5615 10.5816 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 0.9975 0.9922 0.9209 0.9193 0.0331 0.0280 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7184 PWs) bands (ev): -5.0373 -5.0373 -5.0350 -5.0350 -4.9990 -4.9990 -4.9967 -4.9967 -4.5877 -4.5877 -4.5852 -4.5852 -4.5508 -4.5508 -4.5478 -4.5478 -4.5370 -4.5370 -4.5347 -4.5347 1.9602 1.9602 2.3261 2.3261 4.0679 4.0679 4.9535 4.9535 5.5477 5.5477 5.9573 5.9573 6.0546 6.0546 6.0678 6.0678 6.1138 6.1138 6.1574 6.1574 6.4973 6.4973 7.5680 7.5680 7.7368 7.7368 8.2345 8.2345 8.4205 8.4205 8.7175 8.7175 9.0930 9.0930 9.8283 9.8283 10.0691 10.0691 10.2044 10.2044 10.2118 10.2118 10.2984 10.2984 10.3463 10.3463 10.5820 10.5821 10.7508 10.7509 10.8103 10.8103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2877 ( 7176 PWs) bands (ev): -5.0341 -5.0336 -5.0321 -5.0320 -4.9999 -4.9994 -4.9978 -4.9969 -4.5824 -4.5817 -4.5802 -4.5799 -4.5551 -4.5547 -4.5530 -4.5519 -4.5361 -4.5359 -4.5345 -4.5341 2.1500 2.1515 2.4891 2.4918 4.2609 4.2615 5.1340 5.1489 5.7016 5.7341 5.8897 5.9078 6.0264 6.0421 6.1262 6.1671 6.1953 6.2128 6.4742 6.4792 6.6427 6.6677 7.6482 7.6501 7.9060 7.9078 8.1992 8.2022 8.3800 8.3859 8.6199 8.6219 9.0571 9.0584 9.5396 9.5526 9.6226 9.6314 9.7104 9.7154 9.8364 9.8535 9.8982 9.9017 9.9759 9.9838 10.2960 10.3110 10.6254 10.6296 10.6840 10.6874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5754 ( 7162 PWs) bands (ev): -5.0274 -5.0270 -5.0267 -5.0263 -5.0025 -5.0005 -4.9989 -4.9988 -4.5682 -4.5672 -4.5667 -4.5662 -4.5654 -4.5639 -4.5625 -4.5619 -4.5345 -4.5344 -4.5333 -4.5328 2.6888 2.6912 2.9327 2.9368 4.7665 4.7681 5.5731 5.6095 5.8481 5.8574 5.8886 5.9240 6.1059 6.1927 6.2668 6.2869 6.5119 6.5227 6.8529 6.8785 7.0905 7.1074 7.5635 7.5750 8.0791 8.0865 8.1142 8.1271 8.2782 8.2952 8.6433 8.6466 8.7162 8.7288 8.7527 8.7623 9.0594 9.0646 9.0675 9.0693 9.2617 9.2657 9.3604 9.3732 9.5625 9.5791 9.7751 9.7829 10.5817 10.6194 10.6492 10.6592 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 0.3690 0.3047 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8630 ( 7194 PWs) bands (ev): -5.0241 -5.0239 -5.0221 -5.0218 -5.0047 -5.0026 -5.0010 -5.0004 -4.5764 -4.5748 -4.5721 -4.5721 -4.5512 -4.5507 -4.5499 -4.5495 -4.5343 -4.5340 -4.5313 -4.5311 3.4586 3.4608 3.4979 3.5011 5.3562 5.3586 5.8681 5.8775 5.9158 5.9573 6.0470 6.0606 6.1178 6.1538 6.1566 6.1766 6.5892 6.5900 6.9011 6.9031 7.2326 7.2560 7.6121 7.6177 7.6306 7.6635 8.0112 8.0180 8.1678 8.1729 8.3433 8.3540 8.4863 8.4887 8.6256 8.6302 8.7051 8.7125 8.9007 8.9065 9.0537 9.0790 9.0832 9.0876 9.2270 9.2426 9.5287 9.5492 10.5780 10.6038 10.8064 10.8332 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 0.8823 0.7045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-1.1507 ( 7192 PWs) bands (ev): -5.0233 -5.0233 -5.0205 -5.0205 -5.0046 -5.0046 -5.0014 -5.0014 -4.5796 -4.5796 -4.5759 -4.5759 -4.5438 -4.5438 -4.5424 -4.5424 -4.5341 -4.5341 -4.5304 -4.5304 3.8071 3.8071 3.9834 3.9834 5.6017 5.6017 5.7407 5.7407 5.9812 5.9812 6.0012 6.0012 6.0704 6.0704 6.3088 6.3088 6.5343 6.5343 6.6287 6.6287 6.8472 6.8472 7.6774 7.6774 7.9249 7.9249 8.0235 8.0235 8.1586 8.1586 8.2373 8.2373 8.2921 8.2921 8.5271 8.5271 8.7564 8.7564 8.8401 8.8401 8.9634 8.9634 9.0766 9.0766 9.1808 9.1808 9.3507 9.3507 10.6033 10.6033 10.9239 10.9239 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 0.9955 0.9955 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7199 PWs) bands (ev): -5.0374 -5.0374 -5.0350 -5.0350 -4.9991 -4.9991 -4.9967 -4.9967 -4.5877 -4.5877 -4.5852 -4.5852 -4.5508 -4.5508 -4.5478 -4.5478 -4.5371 -4.5371 -4.5348 -4.5348 1.9218 1.9218 2.3962 2.3962 3.9632 3.9632 5.0197 5.0197 5.6961 5.6961 5.8238 5.8238 6.0323 6.0323 6.0573 6.0573 6.1422 6.1422 6.2192 6.2192 6.4053 6.4053 7.5159 7.5159 7.9451 7.9451 8.1314 8.1314 8.4120 8.4120 8.8365 8.8365 8.9097 8.9097 9.8466 9.8466 9.9831 9.9831 10.1636 10.1636 10.3132 10.3132 10.3588 10.3588 10.3970 10.3970 10.5864 10.5864 10.6700 10.6700 10.7194 10.7194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2877 ( 7189 PWs) bands (ev): -5.0340 -5.0338 -5.0321 -5.0320 -4.9999 -4.9995 -4.9979 -4.9969 -4.5823 -4.5820 -4.5801 -4.5799 -4.5552 -4.5547 -4.5530 -4.5519 -4.5361 -4.5360 -4.5344 -4.5342 2.1159 2.1166 2.5495 2.5509 4.1776 4.1783 5.1856 5.1925 5.7835 5.7844 5.8485 5.8633 6.0716 6.0727 6.1511 6.1565 6.2435 6.2463 6.3779 6.3876 6.6208 6.6382 7.6544 7.6569 7.9917 8.0035 8.1626 8.1755 8.3243 8.3251 8.8133 8.8201 8.8462 8.8497 9.5762 9.5795 9.5964 9.6033 9.7113 9.7250 9.8103 9.8169 9.8525 9.8556 10.0026 10.0106 10.3476 10.3622 10.5683 10.5973 10.6977 10.6984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5754 ( 7177 PWs) bands (ev): -5.0274 -5.0273 -5.0266 -5.0263 -5.0024 -5.0006 -4.9990 -4.9988 -4.5679 -4.5678 -4.5665 -4.5664 -4.5651 -4.5642 -4.5626 -4.5619 -4.5345 -4.5345 -4.5332 -4.5330 2.6635 2.6646 2.9719 2.9740 4.7295 4.7309 5.5974 5.6180 5.8452 5.8575 5.8889 5.9078 6.1278 6.2049 6.2603 6.2734 6.6276 6.6395 6.7586 6.7637 6.9903 7.0062 7.8160 7.8189 7.9235 7.9390 8.1922 8.1926 8.2320 8.2519 8.5978 8.6144 8.7161 8.7180 8.8745 8.8879 8.9985 8.9995 9.1865 9.1933 9.2075 9.2180 9.2227 9.2450 9.5365 9.5412 9.7870 9.7890 10.5543 10.5753 10.6184 10.6395 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 0.9933 0.9890 0.9693 0.9358 0.9113 0.6673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8630 ( 7170 PWs) bands (ev): -5.0240 -5.0239 -5.0220 -5.0218 -5.0047 -5.0025 -5.0010 -5.0003 -4.5764 -4.5748 -4.5720 -4.5720 -4.5511 -4.5508 -4.5497 -4.5496 -4.5341 -4.5340 -4.5312 -4.5311 3.4371 3.4381 3.5231 3.5248 5.3483 5.3501 5.8611 5.8924 5.9003 5.9663 6.0466 6.0897 6.1010 6.1569 6.1695 6.1911 6.6199 6.6225 6.9366 6.9402 6.9706 6.9768 7.7015 7.7034 7.8625 7.8672 8.0613 8.0628 8.0809 8.0859 8.3620 8.3740 8.4190 8.4231 8.6085 8.6156 8.7769 8.7792 8.9130 8.9201 8.9926 9.0148 9.0773 9.0820 9.1596 9.1694 9.5609 9.5684 10.5996 10.6113 10.6989 10.7203 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 0.9991 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-1.1507 ( 7176 PWs) bands (ev): -5.0233 -5.0233 -5.0205 -5.0205 -5.0046 -5.0046 -5.0014 -5.0014 -4.5796 -4.5796 -4.5760 -4.5760 -4.5437 -4.5437 -4.5423 -4.5423 -4.5340 -4.5340 -4.5303 -4.5303 3.8325 3.8325 3.9529 3.9529 5.6011 5.6011 5.7679 5.7679 5.9668 5.9668 5.9858 5.9858 6.0560 6.0560 6.3385 6.3385 6.5113 6.5113 6.6781 6.6781 6.8324 6.8324 7.6570 7.6570 7.9205 7.9205 8.0605 8.0605 8.1509 8.1509 8.2014 8.2014 8.2520 8.2520 8.5520 8.5520 8.7496 8.7496 8.7955 8.7955 9.0019 9.0019 9.1230 9.1230 9.2073 9.2073 9.3298 9.3298 10.7411 10.7411 10.7935 10.7935 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 0.9999 0.9999 0.9697 0.9697 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2544 ev ! total energy = -501.59565504 Ry Harris-Foulkes estimate = -501.59565504 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.97266590 Ry hartree contribution = 192.57497984 Ry xc contribution = -167.81079700 Ry ewald contribution = -260.38666286 Ry smearing contrib. (-TS) = -0.00050912 Ry convergence has been achieved in 15 iterations Writing output data file Zr6Ga2Ni.save init_run : 10.97s CPU 29.02s WALL ( 1 calls) electrons : 213.04s CPU 219.91s WALL ( 1 calls) Called by init_run: wfcinit : 7.05s CPU 8.41s WALL ( 1 calls) potinit : 0.73s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 188.10s CPU 191.55s WALL ( 15 calls) sum_band : 20.49s CPU 21.42s WALL ( 15 calls) v_of_rho : 0.21s CPU 1.21s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.20s CPU 0.57s WALL ( 16 calls) newd : 3.74s CPU 4.44s WALL ( 16 calls) mix_rho : 0.39s CPU 1.65s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.42s WALL ( 620 calls) cegterg : 182.52s CPU 185.43s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.26s WALL ( 300 calls) addusdens : 1.34s CPU 1.41s WALL ( 15 calls) Called by *egterg: h_psi : 95.52s CPU 97.44s WALL ( 1624 calls) s_psi : 8.50s CPU 8.65s WALL ( 1624 calls) g_psi : 0.20s CPU 0.22s WALL ( 1304 calls) cdiaghg : 55.11s CPU 54.98s WALL ( 1604 calls) cegterg:over : 12.82s CPU 12.47s WALL ( 1304 calls) cegterg:upda : 4.06s CPU 4.46s WALL ( 1304 calls) cegterg:last : 1.85s CPU 1.96s WALL ( 313 calls) Called by h_psi: h_psi:vloc : 74.76s CPU 75.75s WALL ( 1624 calls) h_psi:vnl : 20.63s CPU 21.45s WALL ( 1624 calls) add_vuspsi : 8.02s CPU 8.50s WALL ( 1624 calls) General routines calbec : 16.63s CPU 16.75s WALL ( 1924 calls) fft : 1.01s CPU 2.28s WALL ( 480 calls) ffts : 0.19s CPU 0.20s WALL ( 124 calls) fftw : 83.36s CPU 83.97s WALL ( 299732 calls) interpolate : 0.41s CPU 0.43s WALL ( 124 calls) Parallel routines fft_scatter : 50.38s CPU 50.62s WALL ( 300336 calls) PWSCF : 3m54.99s CPU 4m58.88s WALL This run was terminated on: 17:50:35 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=