Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:28:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 120 33 2917 2695 399 Max 127 121 34 2918 2712 402 Sum 9073 8665 2407 210083 194649 28787 bravais-lattice index = 14 lattice parameter (alat) = 17.4535 a.u. unit-cell volume = 1379.9428 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.453509 celldm(2)= 1.000000 celldm(3)= 0.299697 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 0.299697 ) 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 3.336705 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) Pt 10.00 195.08400 Pt( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.3707450), wk = 0.0246914 k( 3) = ( 0.0000000 0.0000000 0.7414900), wk = 0.0246914 k( 4) = ( 0.0000000 0.0000000 1.1122351), wk = 0.0246914 k( 5) = ( 0.0000000 0.0000000 1.4829801), wk = 0.0246914 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0740741 k( 7) = ( 0.0000000 0.3849002 0.3707450), wk = 0.1481481 k( 8) = ( 0.0000000 0.3849002 0.7414900), wk = 0.1481481 k( 9) = ( 0.0000000 0.3849002 1.1122351), wk = 0.1481481 k( 10) = ( 0.0000000 0.3849002 1.4829801), wk = 0.1481481 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0246914 k( 12) = ( 0.3333333 0.5773503 0.3707450), wk = 0.0493827 k( 13) = ( 0.3333333 0.5773503 0.7414900), wk = 0.0493827 k( 14) = ( 0.3333333 0.5773503 1.1122351), wk = 0.0493827 k( 15) = ( 0.3333333 0.5773503 1.4829801), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0246914 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0246914 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0246914 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 7) = ( 0.0000000 0.3333333 0.1111111), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 0.2222222), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.0000000 0.3333333 0.4444444), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0246914 k( 12) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0493827 k( 13) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0493827 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0493827 k( 15) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0493827 Dense grid: 210083 G-vectors FFT dimensions: ( 120, 120, 36) Smooth grid: 194649 G-vectors FFT dimensions: ( 120, 120, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 674, 130) NL pseudopotentials 2.01 Mb ( 337, 390) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.02 Mb ( 2918) G-vector shells 0.01 Mb ( 1441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.35 Mb ( 674, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.55 Mb ( 390, 2, 130) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 107.98376, renormalised to 108.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 41.0 secs total energy = -649.46921119 Ry Harris-Foulkes estimate = -651.09190155 Ry estimated scf accuracy < 2.17311283 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.7 total cpu time spent up to now is 71.2 secs total energy = -649.69266160 Ry Harris-Foulkes estimate = -651.66477427 Ry estimated scf accuracy < 4.47336071 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 98.2 secs total energy = -650.50437330 Ry Harris-Foulkes estimate = -650.60251797 Ry estimated scf accuracy < 0.22391929 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 5.1 total cpu time spent up to now is 127.9 secs total energy = -650.52544192 Ry Harris-Foulkes estimate = -650.65284418 Ry estimated scf accuracy < 0.69381229 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.9 total cpu time spent up to now is 149.5 secs total energy = -650.58684542 Ry Harris-Foulkes estimate = -650.58945545 Ry estimated scf accuracy < 0.00595214 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 7.1 total cpu time spent up to now is 190.2 secs total energy = -650.58992059 Ry Harris-Foulkes estimate = -650.59049463 Ry estimated scf accuracy < 0.00177381 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 4.3 total cpu time spent up to now is 215.1 secs total energy = -650.59013705 Ry Harris-Foulkes estimate = -650.59023864 Ry estimated scf accuracy < 0.00028790 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.1 total cpu time spent up to now is 237.4 secs total energy = -650.59018943 Ry Harris-Foulkes estimate = -650.59019351 Ry estimated scf accuracy < 0.00000975 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 272.2 secs total energy = -650.59019510 Ry Harris-Foulkes estimate = -650.59019571 Ry estimated scf accuracy < 0.00000353 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 291.7 secs total energy = -650.59019530 Ry Harris-Foulkes estimate = -650.59019536 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 3.1 total cpu time spent up to now is 320.8 secs total energy = -650.59019538 Ry Harris-Foulkes estimate = -650.59019539 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 2.3 total cpu time spent up to now is 344.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24329 PWs) bands (ev): -32.7218 -32.7218 -32.7216 -32.7216 -32.7216 -32.7216 1.6284 1.6284 2.5024 2.5024 2.6013 2.6013 4.9802 4.9802 4.9847 4.9847 5.9336 5.9336 5.9731 5.9731 6.2620 6.2620 6.3354 6.3354 6.6749 6.6749 7.1601 7.1601 7.4908 7.4908 7.6597 7.6597 7.7086 7.7086 7.8169 7.8169 7.9723 7.9723 7.9746 7.9746 8.1132 8.1132 8.4679 8.4679 8.5486 8.5486 8.5797 8.5797 8.6750 8.6750 8.9435 8.9435 9.1609 9.1609 9.2717 9.2717 9.2798 9.2798 9.3071 9.3071 9.6097 9.6097 9.6305 9.6305 9.6370 9.6370 9.7882 9.7882 10.0948 10.0948 10.2725 10.2725 10.3896 10.3896 10.5522 10.5522 10.7332 10.7332 10.7928 10.7928 10.9086 10.9086 11.1005 11.1005 11.1574 11.1574 11.1719 11.1719 11.2057 11.2057 11.5849 11.5849 11.6505 11.6505 11.7625 11.7625 11.7989 11.7989 11.9058 11.9058 12.0215 12.0215 12.0876 12.0876 12.1152 12.1152 12.4523 12.4523 12.4952 12.4952 12.6651 12.6651 12.9649 12.9649 13.2768 13.2768 15.1174 15.1174 15.3450 15.3450 15.6967 15.6967 15.7345 15.7345 16.8721 16.8721 16.9324 16.9324 17.3107 17.3108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 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 0.3707 ( 24407 PWs) bands (ev): -32.7197 -32.7197 -32.7195 -32.7195 -32.7195 -32.7195 1.8744 1.8744 2.6788 2.6788 2.7411 2.7411 5.3323 5.3339 5.3447 5.3447 6.2348 6.2612 6.2969 6.2969 6.5811 6.5816 6.6569 6.6569 6.8360 6.8360 7.2496 7.2496 7.5975 7.5975 7.6175 7.6175 7.7528 7.7843 7.8010 7.8662 7.8719 7.8719 7.9616 7.9616 8.0836 8.0836 8.3258 8.3258 8.4138 8.4138 8.5369 8.5369 8.5426 8.5765 8.6853 8.6853 8.7426 8.7946 9.0497 9.0497 9.2249 9.2804 9.2804 9.2992 9.3187 9.3995 9.3995 9.4243 9.5562 9.5723 9.5723 9.7574 9.9937 9.9937 10.1245 10.1245 10.3309 10.3814 10.6220 10.6220 10.7743 10.7743 10.8327 10.8789 10.9517 10.9517 11.0561 11.0561 11.0579 11.2272 11.2460 11.2460 11.3359 11.3359 11.3490 11.4614 11.4614 11.4827 11.5625 11.5625 11.6392 11.6640 11.7693 11.7693 11.8566 11.8566 12.0281 12.1247 12.2007 12.2007 12.3415 12.3415 12.5323 12.5862 13.1179 13.1959 13.1959 13.4664 13.9987 13.9987 15.3606 15.3606 15.6364 15.6576 16.2162 16.2212 16.4143 16.4143 17.0518 17.0518 17.1090 17.1328 17.7360 17.7364 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.8416 0.8416 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 0.7415 ( 24377 PWs) bands (ev): -32.7145 -32.7145 -32.7143 -32.7143 -32.7143 -32.7143 2.5396 2.5396 3.0571 3.0571 3.1418 3.1418 6.1459 6.1459 6.2331 6.2412 6.2763 6.2763 6.8640 6.9450 6.9581 6.9581 7.0751 7.0751 7.0755 7.0771 7.1594 7.1594 7.5085 7.5085 7.7078 7.7130 7.7130 7.7588 7.9140 7.9140 7.9513 7.9742 7.9742 8.0359 8.0924 8.0924 8.1833 8.3414 8.3931 8.3931 8.4363 8.4980 8.4980 8.5389 8.5389 8.6015 8.8096 8.8096 8.9272 8.9272 8.9961 9.0750 9.0750 9.1836 9.1836 9.2231 9.4154 9.5698 9.5782 9.5782 9.6671 9.6788 9.8272 9.8272 10.0433 10.0433 10.1613 10.2867 10.4732 10.4732 10.5195 10.5949 10.6711 10.6711 10.8042 10.8042 10.9230 10.9230 11.0824 11.0877 11.0877 11.0886 11.2323 11.2684 11.2684 11.3257 11.3629 11.3629 11.3763 11.5026 11.5220 11.5220 11.9123 11.9123 12.0568 12.0751 12.2031 12.2031 12.6497 12.6497 12.7277 12.7277 12.7364 12.8358 13.2756 13.2756 14.6326 14.8380 15.3477 15.3477 15.8808 15.8808 16.1128 16.2288 16.7720 16.7720 17.3355 17.4019 17.4019 17.4559 17.4875 17.5362 17.8445 17.8445 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0150 0.0150 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 1.1122 ( 24341 PWs) bands (ev): -32.7084 -32.7084 -32.7083 -32.7083 -32.7083 -32.7083 3.3036 3.3036 3.5552 3.5552 3.7038 3.7038 5.1129 5.1129 6.3500 6.3500 6.4222 6.4222 6.8197 6.8339 6.9163 6.9874 7.0759 7.1093 7.1093 7.1134 7.1618 7.1618 7.2560 7.2560 7.3634 7.4100 7.6885 7.6885 7.8886 7.9750 7.9791 7.9791 8.2594 8.2643 8.2911 8.2911 8.4108 8.4108 8.5981 8.5981 8.8427 8.8427 8.9813 8.9813 9.0360 9.0360 9.1093 9.1307 9.1307 9.2137 9.3788 9.3788 9.4291 9.4291 9.5515 9.6271 9.6271 9.6369 9.8026 9.9442 9.9528 9.9528 10.0130 10.0217 10.2252 10.3020 10.3020 10.5258 10.5258 10.5331 10.7236 10.7819 10.8017 10.8017 11.0847 11.0847 11.0970 11.1299 11.1299 11.1982 11.2593 11.2593 11.3212 11.4003 11.4289 11.4289 11.5287 11.5287 11.5294 11.6014 11.6603 11.6603 12.0619 12.2900 12.2900 12.5207 12.5207 12.6228 13.1474 13.1618 13.1618 13.2466 13.2466 13.3558 13.5828 13.5828 15.7009 15.7009 15.9405 16.0414 16.0476 16.0476 16.3068 16.7716 16.7716 16.7966 17.2199 17.2199 17.5843 17.7178 17.7321 17.7321 18.2043 18.2043 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 0.9947 0.9849 0.9849 0.1136 0.1136 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 1.4830 ( 24299 PWs) bands (ev): -32.7045 -32.7045 -32.7044 -32.7044 -32.7044 -32.7044 3.7091 3.7091 4.1398 4.1398 4.1761 4.1761 4.6850 4.6850 5.6313 5.6313 5.7702 5.7702 6.5352 6.5367 6.6359 6.6487 6.7492 6.7492 6.8760 6.8760 6.9430 6.9681 7.2482 7.2482 7.5939 7.6555 7.7119 7.7119 7.9423 7.9752 7.9786 7.9786 8.2650 8.2852 8.3308 8.3308 8.6006 8.6006 8.6767 8.6767 8.8481 8.8481 9.1138 9.1138 9.2414 9.2414 9.2895 9.3999 9.5532 9.5532 9.6769 9.6769 9.7594 9.7858 9.7858 9.8281 9.8864 9.8864 10.1171 10.1171 10.1849 10.3022 10.3939 10.4184 10.6882 10.7519 10.7519 10.8271 10.8271 10.9286 10.9434 11.0190 11.1399 11.1399 11.1639 11.3052 11.3052 11.3149 11.3719 11.3719 11.4423 11.4423 11.4896 11.4896 11.5843 11.6019 11.8418 11.8418 12.8004 12.8709 12.8709 12.9015 13.0594 13.0598 13.0598 13.3653 13.3653 13.4278 13.7827 13.7827 13.9650 13.9650 14.2237 14.2378 14.3207 14.3207 14.7360 14.7360 14.9898 15.3503 15.3503 15.4977 15.6622 15.6622 16.0700 16.1475 16.1475 16.1944 17.6654 17.8990 17.8991 17.9944 18.2127 18.2127 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 24407 PWs) bands (ev): -32.7218 -32.7218 -32.7216 -32.7216 -32.7216 -32.7216 1.8335 1.8360 2.2865 2.3049 2.4259 2.4425 5.1406 5.1496 5.2704 5.2895 5.7591 5.7793 6.0267 6.0478 6.2057 6.2217 6.2661 6.2715 6.8719 6.8729 7.1143 7.1174 7.2366 7.2441 7.6118 7.6200 7.8030 7.8371 7.9099 7.9254 8.0888 8.1276 8.1419 8.1661 8.2167 8.2247 8.3140 8.3766 8.3912 8.3922 8.4686 8.5605 8.5910 8.6996 8.7414 8.7839 8.8160 9.0174 9.0467 9.0779 9.1353 9.1672 9.2581 9.3114 9.3786 9.3875 9.5653 9.6405 9.6581 9.7307 10.0852 10.0960 10.2570 10.3011 10.3333 10.3544 10.4610 10.4707 10.5378 10.5918 10.6778 10.7297 10.8006 10.8766 10.9806 10.9912 11.0945 11.1130 11.2115 11.2272 11.2614 11.2796 11.3345 11.4242 11.4277 11.5311 11.5973 11.6515 11.6587 11.7166 11.7377 11.8510 11.9567 12.0139 12.0844 12.1263 12.1549 12.1852 12.2951 12.3213 12.3315 12.3875 12.4093 12.4222 12.4497 12.4946 12.5015 12.5527 13.9569 14.0135 14.5756 14.6141 14.9315 14.9901 15.6474 15.8707 15.9976 16.3008 16.4459 16.6040 16.8672 16.9021 17.3759 17.6242 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 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 0.3849 0.3707 ( 24398 PWs) bands (ev): -32.7197 -32.7197 -32.7195 -32.7195 -32.7195 -32.7195 2.0659 2.0689 2.4798 2.4980 2.5999 2.6172 5.4637 5.4792 5.5785 5.6036 6.0472 6.0725 6.3487 6.3776 6.5221 6.5507 6.5829 6.5963 7.0215 7.0247 7.2291 7.2367 7.3493 7.3652 7.6343 7.6837 7.7707 7.7859 7.8216 7.8344 7.8609 7.9260 8.0425 8.0709 8.1121 8.1255 8.3002 8.3236 8.4050 8.4331 8.4691 8.4804 8.5363 8.5438 8.6303 8.7187 8.7873 8.8098 8.9874 9.0712 9.1505 9.1873 9.2308 9.3110 9.3544 9.3955 9.4677 9.5342 9.5744 9.6102 9.6985 9.7850 9.9010 9.9639 10.1010 10.1224 10.2836 10.3538 10.4241 10.4509 10.5729 10.6402 10.7180 10.8007 10.8346 10.8989 10.9346 10.9734 11.1296 11.1437 11.2126 11.2531 11.2919 11.3648 11.3889 11.4453 11.5209 11.5402 11.5934 11.6553 11.7069 11.7789 11.8176 11.9393 11.9634 12.0694 12.0721 12.2198 12.2671 12.3418 12.4437 12.5303 12.5884 12.6370 12.9536 13.0836 13.1261 13.2534 14.3014 14.4677 14.9061 15.0685 15.3714 15.5538 15.9233 16.1516 16.3503 16.6737 16.7020 16.8446 17.2120 17.2851 17.7704 18.0439 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.0723 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 0.3849 0.7415 ( 24367 PWs) bands (ev): -32.7144 -32.7144 -32.7143 -32.7143 -32.7143 -32.7143 2.6823 2.6854 2.9631 2.9767 3.0392 3.0522 6.1129 6.1200 6.1743 6.1812 6.2062 6.2182 6.8682 6.9192 6.9834 6.9945 7.0621 7.0778 7.1380 7.1861 7.2032 7.2482 7.3980 7.4603 7.7482 7.7907 7.8163 7.8523 7.8585 7.9301 7.9752 8.0188 8.0920 8.1332 8.1459 8.2265 8.2723 8.2976 8.4241 8.4615 8.5043 8.5266 8.5412 8.6388 8.6952 8.7108 8.7675 8.8077 8.8758 8.9273 8.9634 9.0216 9.0893 9.1236 9.1668 9.2010 9.3120 9.4551 9.4808 9.5165 9.6216 9.6681 9.6724 9.8287 9.9801 10.0216 10.1497 10.2730 10.3116 10.3697 10.4276 10.4848 10.6075 10.6438 10.7401 10.8338 10.8536 10.8997 11.0389 11.0548 11.0933 11.1157 11.1767 11.1899 11.2362 11.2942 11.3155 11.4351 11.4867 11.5011 11.5368 11.6413 11.6813 11.8048 11.8710 11.9190 12.2596 12.3152 12.4064 12.5551 12.7737 12.9384 13.2273 13.2930 13.7067 13.8568 14.1011 14.3630 15.1477 15.5023 15.6750 15.9345 16.3498 16.4501 16.6363 16.7625 17.0480 17.1592 17.2234 17.2972 17.3406 17.4853 18.0147 18.0422 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 1.0000 1.0000 1.0000 1.0000 0.3457 0.0042 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 0.3849 1.1122 ( 24351 PWs) bands (ev): -32.7085 -32.7085 -32.7083 -32.7083 -32.7083 -32.7083 3.3908 3.3916 3.5503 3.5538 3.6198 3.6227 5.2926 5.2945 5.8413 5.8561 6.0494 6.0732 6.8702 6.8887 6.9382 7.0051 7.0310 7.0575 7.2451 7.2889 7.4208 7.4955 7.5268 7.5772 7.6329 7.6783 7.7644 7.7972 7.9837 8.0126 8.1411 8.1750 8.2421 8.2668 8.3007 8.3201 8.4559 8.4862 8.5236 8.5451 8.6394 8.6744 8.7297 8.7512 8.8622 8.8854 8.9172 8.9942 9.2373 9.2939 9.3723 9.3847 9.4458 9.4614 9.5502 9.5720 9.6605 9.7310 9.7913 9.8353 9.9170 9.9597 9.9975 10.0864 10.1406 10.2257 10.3174 10.4483 10.5340 10.5840 10.6331 10.6852 10.7493 10.7932 10.9794 11.0384 11.0653 11.1537 11.2076 11.2631 11.2856 11.3078 11.3409 11.3945 11.4041 11.4346 11.4965 11.5712 11.5911 11.6233 11.7290 11.8313 11.8644 12.0465 12.1393 12.2299 12.5778 12.7210 12.7592 12.8946 13.1408 13.2772 13.8363 13.9124 14.2711 14.4125 14.9031 15.1461 15.7877 15.9140 15.9714 16.1144 16.3259 16.4264 16.5666 16.6954 16.8605 17.0494 17.4441 17.5595 17.6858 17.7534 18.2279 18.3394 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 1.0000 1.0000 0.9967 0.0134 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 0.3849 1.4830 ( 24309 PWs) bands (ev): -32.7045 -32.7045 -32.7044 -32.7044 -32.7044 -32.7044 3.8359 3.8371 4.0733 4.0788 4.1262 4.1316 4.8077 4.8131 5.2949 5.3240 5.4427 5.4919 6.6361 6.6971 6.7369 6.7740 6.8138 6.8482 6.9745 7.0942 7.1242 7.1646 7.2994 7.3232 7.7772 7.8063 7.8254 7.8696 8.0227 8.0693 8.1725 8.1987 8.2893 8.3235 8.3532 8.3892 8.4899 8.5063 8.5476 8.6029 8.6262 8.6617 8.7593 8.8488 9.0003 9.0849 9.1421 9.1790 9.2916 9.3017 9.5744 9.6050 9.6830 9.8092 9.8331 9.8820 9.9413 10.0632 10.1154 10.1847 10.2442 10.3060 10.3460 10.3983 10.4829 10.5904 10.6383 10.6824 10.7408 10.9003 10.9181 10.9491 11.0816 11.1748 11.1875 11.3033 11.3240 11.4491 11.4753 11.5466 11.6432 11.6549 11.7328 11.8513 11.9290 11.9580 12.0160 12.1734 12.3006 12.3913 12.8680 12.9704 13.0791 13.1415 13.1472 13.2303 13.3831 13.4272 13.5847 13.6637 13.7527 13.8243 14.3826 14.4150 14.6763 14.8437 14.8795 14.9240 14.9722 15.1484 15.2499 15.3592 15.4414 15.5025 15.7476 15.9073 16.3188 16.3915 17.4520 17.6091 17.8961 18.0415 18.0828 18.2020 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 0.9966 0.9948 0.2978 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 24480 PWs) bands (ev): -32.7218 -32.7218 -32.7216 -32.7216 -32.7216 -32.7216 2.1597 2.1597 2.1601 2.1601 2.1610 2.1610 5.4168 5.4168 5.4170 5.4170 5.5097 5.5097 6.1233 6.1233 6.1283 6.1283 6.2577 6.2577 7.0083 7.0083 7.0914 7.0914 7.0952 7.0952 7.6481 7.6481 7.9078 7.9078 7.9628 7.9628 8.1395 8.1395 8.2545 8.2545 8.3031 8.3031 8.4134 8.4134 8.4136 8.4136 8.4223 8.4223 8.4587 8.4587 8.4790 8.4790 8.5578 8.5578 9.0742 9.0742 9.1788 9.1788 9.2302 9.2302 9.7680 9.7680 9.8677 9.8677 9.9015 9.9015 10.0083 10.0083 10.0379 10.0379 10.1069 10.1069 10.4665 10.4665 10.5358 10.5358 10.5985 10.5985 10.9683 10.9683 11.0389 11.0389 11.0801 11.0801 11.2507 11.2507 11.3286 11.3286 11.3321 11.3321 11.3631 11.3631 11.4320 11.4320 11.4387 11.4387 12.0723 12.0723 12.0796 12.0796 12.1025 12.1025 12.3538 12.3538 12.4113 12.4113 12.4842 12.4842 12.5891 12.5891 12.6216 12.6216 12.6380 12.6380 13.9893 13.9893 14.1040 14.1040 14.1094 14.1094 16.4043 16.4043 16.6578 16.6578 16.6823 16.6823 17.1735 17.1735 17.2144 17.2144 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 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 = 0.3333 0.5774 0.3707 ( 24384 PWs) bands (ev): -32.7197 -32.7197 -32.7196 -32.7196 -32.7196 -32.7196 2.3611 2.3623 2.3623 2.3657 2.3733 2.3733 5.7068 5.7158 5.7158 5.7223 5.7878 5.7878 6.4503 6.4503 6.4511 6.4678 6.5818 6.5818 7.1715 7.1715 7.1990 7.2040 7.2068 7.2068 7.6875 7.6875 7.7346 7.8018 7.8018 7.8590 7.9262 7.9262 8.1010 8.1010 8.1036 8.1446 8.3941 8.3950 8.3950 8.4271 8.4354 8.4354 8.5389 8.5389 8.5953 8.5953 8.6090 8.6201 9.0185 9.1382 9.1382 9.3029 9.3029 9.3054 9.4793 9.4793 9.5427 9.5809 9.6659 9.6659 9.7244 9.7550 9.7550 9.8720 9.9183 9.9183 10.3103 10.4506 10.4506 10.5212 10.5212 10.5729 10.6413 10.8629 10.8629 10.8774 10.9202 10.9202 11.1499 11.1499 11.2125 11.2500 11.3236 11.3236 11.3723 11.3723 11.4364 11.4771 11.5013 11.5013 11.6261 11.6261 11.7995 11.8451 11.8451 11.9433 12.2011 12.2171 12.2171 12.4151 12.4151 12.4182 13.3572 13.3572 13.3708 13.5791 13.5791 13.5841 14.2457 14.2457 14.2695 14.3331 14.3331 14.3415 16.7426 16.7426 16.9970 17.0643 17.0826 17.0826 17.5367 17.5450 17.5450 17.5735 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 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 = 0.3333 0.5774 0.7415 ( 24414 PWs) bands (ev): -32.7144 -32.7144 -32.7143 -32.7143 -32.7143 -32.7143 2.8811 2.8833 2.8833 2.8862 2.9128 2.9128 6.1269 6.1269 6.1405 6.1458 6.1671 6.1671 6.9347 6.9347 6.9571 7.0083 7.0357 7.0357 7.1478 7.2302 7.2302 7.3034 7.3756 7.3756 7.7987 7.8001 7.8001 7.8662 7.8662 7.9106 8.0885 8.0885 8.1537 8.1537 8.1931 8.3083 8.3778 8.3802 8.3802 8.4829 8.5272 8.5272 8.7266 8.7266 8.7343 8.7689 8.7703 8.7703 8.9284 8.9284 8.9411 8.9584 8.9584 8.9798 9.1495 9.1495 9.3106 9.3538 9.4470 9.4470 9.6241 9.6507 9.6507 9.8103 9.8103 9.8111 10.2860 10.3652 10.3987 10.3987 10.4755 10.4755 10.5402 10.7018 10.7018 10.7301 10.8273 10.8273 11.0167 11.0167 11.0876 11.1184 11.2091 11.2091 11.3342 11.3396 11.3396 11.4367 11.4612 11.4612 11.6035 11.6035 11.6953 11.6953 11.7173 11.7620 12.2312 12.2312 12.3182 12.3973 12.3973 12.4987 14.4419 14.4419 14.4742 14.5458 14.5886 14.5886 14.7732 14.7732 14.9454 15.0413 15.0413 15.0490 17.2084 17.2084 17.5552 17.5666 17.6421 17.6421 18.0392 18.0392 18.2315 18.2534 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 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 = 0.3333 0.5774 1.1122 ( 24318 PWs) bands (ev): -32.7085 -32.7085 -32.7083 -32.7083 -32.7083 -32.7083 3.5080 3.5092 3.5092 3.5095 3.5467 3.5467 5.6338 5.6379 5.6379 5.6441 5.6804 5.6804 6.9044 6.9181 6.9181 7.0085 7.0113 7.0113 7.4318 7.4420 7.4420 7.5441 7.5449 7.5449 7.8220 7.8220 7.8928 7.9365 7.9450 7.9450 8.2813 8.2813 8.2928 8.3264 8.3910 8.3910 8.4494 8.4494 8.4785 8.6023 8.6046 8.6046 8.7219 8.7219 8.8062 8.8062 8.8371 8.8657 9.2770 9.3466 9.3466 9.3942 9.3942 9.4224 9.5110 9.5754 9.5754 9.6497 9.7247 9.7247 9.8108 9.8108 9.9631 9.9948 10.1713 10.1713 10.4482 10.4482 10.6186 10.6391 10.6980 10.6980 10.8346 10.8632 10.8632 10.9517 10.9517 11.0725 11.2512 11.3129 11.3129 11.4101 11.4101 11.4186 11.4299 11.4703 11.4727 11.4727 11.6426 11.6426 11.9002 11.9002 11.9055 12.0420 12.1520 12.1520 12.5822 12.5822 12.6642 12.6642 12.7265 12.7596 14.7781 14.8810 14.8810 15.0431 15.1493 15.1493 15.2410 15.2410 15.7766 15.8903 15.8903 15.9664 16.4749 16.4749 16.7275 16.7332 16.7332 16.8442 18.5836 18.6146 18.6146 18.6865 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 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 = 0.3333 0.5774 1.4830 ( 24291 PWs) bands (ev): -32.7045 -32.7045 -32.7044 -32.7044 -32.7044 -32.7044 4.0083 4.0083 4.0084 4.0087 4.0244 4.0244 5.1029 5.1043 5.1043 5.1078 5.1710 5.1710 6.7519 6.7519 6.7659 6.8308 6.8308 6.8835 7.0248 7.1699 7.1699 7.1783 7.3952 7.3952 7.8869 7.8869 8.0613 8.0613 8.0922 8.1016 8.2014 8.2014 8.2364 8.2624 8.2719 8.2719 8.5164 8.5164 8.5628 8.5802 8.6246 8.6246 8.7778 8.7778 8.9156 8.9463 8.9618 8.9618 9.3364 9.3364 9.5310 9.6274 9.6713 9.7129 9.7129 9.8195 9.8286 9.8286 9.9073 9.9073 10.2473 10.2473 10.6103 10.6103 10.6239 10.6434 10.7449 10.7449 10.8006 10.8006 10.9261 10.9578 11.0152 11.0913 11.2435 11.2435 11.3370 11.3370 11.5427 11.5445 11.6990 11.6990 11.7456 11.7456 12.1925 12.1925 12.3329 12.3556 12.4029 12.4029 12.9056 12.9194 12.9194 13.1257 13.1257 13.1913 13.3361 13.4071 13.4071 13.5733 13.5733 13.7595 14.5193 14.5576 14.5576 14.9272 14.9318 14.9318 15.0364 15.1832 15.1832 15.5262 15.5262 15.5562 15.7948 15.7948 16.6772 16.6947 16.6947 16.7249 18.0602 18.0602 18.0798 18.1701 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 0.9989 0.9989 0.8821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2186 ev ! total energy = -650.59019538 Ry Harris-Foulkes estimate = -650.59019538 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 33.18701321 Ry hartree contribution = 85.23906564 Ry xc contribution = -233.41482990 Ry ewald contribution = -535.60112428 Ry smearing contrib. (-TS) = -0.00032006 Ry convergence has been achieved in 12 iterations Writing output data file LiBPt3.save init_run : 18.72s CPU 12.68s WALL ( 1 calls) electrons : 457.69s CPU 329.07s WALL ( 1 calls) Called by init_run: wfcinit : 16.72s CPU 11.53s WALL ( 1 calls) potinit : 0.33s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 353.80s CPU 275.10s WALL ( 12 calls) sum_band : 96.63s CPU 49.94s WALL ( 12 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 13 calls) v_h : 0.06s CPU 0.02s WALL ( 13 calls) v_xc : 0.36s CPU 0.19s WALL ( 13 calls) newd : 6.58s CPU 3.63s WALL ( 13 calls) mix_rho : 0.40s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.00s CPU 0.51s WALL ( 375 calls) cegterg : 341.06s CPU 268.51s WALL ( 180 calls) Called by sum_band: sum_band:bec : 6.83s CPU 3.44s WALL ( 180 calls) addusdens : 1.58s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 273.69s CPU 197.88s WALL ( 822 calls) s_psi : 8.78s CPU 8.84s WALL ( 822 calls) g_psi : 0.17s CPU 0.18s WALL ( 627 calls) cdiaghg : 47.33s CPU 47.54s WALL ( 807 calls) cegterg:over : 10.10s CPU 9.98s WALL ( 627 calls) cegterg:upda : 6.56s CPU 6.60s WALL ( 627 calls) cegterg:last : 2.58s CPU 2.60s WALL ( 188 calls) cdiaghg:chol : 1.53s CPU 1.64s WALL ( 807 calls) cdiaghg:inve : 1.18s CPU 1.23s WALL ( 807 calls) cdiaghg:para : 3.01s CPU 3.08s WALL ( 1614 calls) Called by h_psi: h_psi:vloc : 253.95s CPU 178.36s WALL ( 822 calls) h_psi:vnl : 19.24s CPU 19.12s WALL ( 822 calls) add_vuspsi : 9.23s CPU 9.27s WALL ( 822 calls) General routines calbec : 18.47s CPU 14.18s WALL ( 1002 calls) fft : 1.62s CPU 0.85s WALL ( 387 calls) ffts : 0.49s CPU 0.24s WALL ( 100 calls) fftw : 320.92s CPU 210.73s WALL ( 319100 calls) interpolate : 0.97s CPU 0.49s WALL ( 100 calls) Parallel routines fft_scatter : 206.02s CPU 149.26s WALL ( 319587 calls) PWSCF : 8m 7.52s CPU 5m58.33s WALL This run was terminated on: 21:34:29 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=