Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 6:22 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 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 75 35 9 4439 1381 201 Max 76 36 10 4444 1408 208 Sum 5437 2527 685 319733 100507 14623 bravais-lattice index = 14 lattice parameter (alat) = 13.4908 a.u. unit-cell volume = 2101.0547 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 162.00 number of Kohn-Sham states= 194 kinetic-energy cutoff = 50.0000 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)= 13.490754 celldm(2)= 1.000000 celldm(3)= 0.988094 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 0.988094 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.012050 ) PseudoPot. # 1 for Zr read from file: /users/gautes/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 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 PseudoPot. # 3 for Ga read from file: /users/gautes/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) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4940468 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4940468 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4940468 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4940468 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4940468 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4940468 ) 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 = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2530125), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5060250), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2530125), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.5060250), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2530125), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.5060250), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2530125), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.5060250), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2530125), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.5060250), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 319733 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 100507 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 354, 194) NL pseudopotentials 1.36 Mb ( 177, 504) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4444) G-vector shells 0.02 Mb ( 2180) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.19 Mb ( 354, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 2.98 Mb ( 504, 2, 194) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 161.96971, renormalised to 162.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.0 secs total energy = -1476.33362670 Ry Harris-Foulkes estimate = -1477.46230909 Ry estimated scf accuracy < 1.57350250 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 4.5 total cpu time spent up to now is 77.8 secs total energy = -1476.21197951 Ry Harris-Foulkes estimate = -1478.33619800 Ry estimated scf accuracy < 5.47996869 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 4.0 total cpu time spent up to now is 103.0 secs total energy = -1477.04009612 Ry Harris-Foulkes estimate = -1477.11038816 Ry estimated scf accuracy < 0.11530744 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 6.7 total cpu time spent up to now is 140.9 secs total energy = -1477.05096706 Ry Harris-Foulkes estimate = -1477.17768519 Ry estimated scf accuracy < 0.47700479 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 3.1 total cpu time spent up to now is 161.3 secs total energy = -1477.10846131 Ry Harris-Foulkes estimate = -1477.11081232 Ry estimated scf accuracy < 0.00452513 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 7.7 total cpu time spent up to now is 203.2 secs total energy = -1477.11118332 Ry Harris-Foulkes estimate = -1477.11132261 Ry estimated scf accuracy < 0.00028881 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.9 total cpu time spent up to now is 225.8 secs total energy = -1477.11124770 Ry Harris-Foulkes estimate = -1477.11126403 Ry estimated scf accuracy < 0.00004235 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.6 total cpu time spent up to now is 246.0 secs total energy = -1477.11125754 Ry Harris-Foulkes estimate = -1477.11125815 Ry estimated scf accuracy < 0.00000154 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-10, avg # of iterations = 6.2 total cpu time spent up to now is 281.8 secs total energy = -1477.11125858 Ry Harris-Foulkes estimate = -1477.11125870 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.1 total cpu time spent up to now is 299.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12547 PWs) bands (ev): -2.0669 -2.0669 -2.0610 -2.0610 -2.0483 -2.0483 -2.0482 -2.0482 -2.0476 -2.0476 -2.0425 -2.0425 -2.0365 -2.0365 -2.0337 -2.0337 -2.0332 -2.0332 -2.0308 -2.0308 -2.0282 -2.0282 -2.0248 -2.0248 -1.6310 -1.6310 -1.6177 -1.6177 -1.6163 -1.6163 -1.6102 -1.6102 -1.6002 -1.6002 -1.5983 -1.5983 -1.5917 -1.5917 -1.5854 -1.5854 -1.5843 -1.5843 -1.5766 -1.5766 -1.5755 -1.5755 -1.5709 -1.5709 -1.5680 -1.5680 -1.5651 -1.5651 -1.5628 -1.5628 -1.5606 -1.5606 -1.5507 -1.5507 -1.5424 -1.5424 2.7097 2.7097 5.2190 5.2190 5.4250 5.4250 5.4845 5.4845 5.6952 5.6952 5.7637 5.7637 6.4350 6.4350 6.8158 6.8158 7.4874 7.4874 7.5765 7.5765 7.6404 7.6404 7.6589 7.6589 7.7372 7.7372 7.8495 7.8495 7.9076 7.9076 7.9590 7.9590 8.0419 8.0419 8.2609 8.2609 8.2837 8.2837 8.5006 8.5006 8.5308 8.5308 8.5576 8.5576 8.6212 8.6212 8.7277 8.7277 8.7589 8.7589 8.8371 8.8371 8.8622 8.8622 9.0800 9.0800 9.0844 9.0844 9.1884 9.1884 9.4300 9.4300 9.4705 9.4705 9.5000 9.5000 9.7397 9.7397 9.8996 9.8996 10.1235 10.1235 10.1687 10.1687 10.1977 10.1977 10.3938 10.3938 10.3946 10.3946 10.4299 10.4299 10.6000 10.6000 10.6451 10.6451 11.0977 11.0977 11.7535 11.7535 11.7962 11.7962 12.3893 12.3893 12.5122 12.5122 12.6166 12.6166 12.6412 12.6412 12.7156 12.7156 13.2064 13.2064 13.7509 13.7509 13.7983 13.7983 14.0407 14.0407 14.1749 14.1749 14.3672 14.3672 14.4416 14.4416 14.4651 14.4651 14.5014 14.5014 14.6103 14.6103 14.6581 14.6581 14.8697 14.8697 14.9009 14.9009 15.0930 15.0930 15.2382 15.2382 15.2558 15.2558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2530 ( 12504 PWs) bands (ev): -2.0633 -2.0633 -2.0613 -2.0560 -2.0539 -2.0504 -2.0504 -2.0467 -2.0467 -2.0442 -2.0442 -2.0435 -2.0381 -2.0370 -2.0370 -2.0326 -2.0326 -2.0296 -2.0296 -2.0284 -2.0283 -2.0266 -2.0266 -2.0235 -1.6276 -1.6276 -1.6181 -1.6181 -1.6136 -1.6127 -1.6065 -1.6065 -1.6027 -1.6001 -1.6001 -1.5962 -1.5900 -1.5900 -1.5852 -1.5852 -1.5821 -1.5821 -1.5799 -1.5787 -1.5787 -1.5748 -1.5700 -1.5696 -1.5696 -1.5694 -1.5672 -1.5654 -1.5628 -1.5628 -1.5608 -1.5608 -1.5555 -1.5555 -1.5480 -1.5472 2.9312 2.9312 4.5115 4.5115 5.4601 5.5065 5.5303 5.5303 5.6837 5.6837 5.6915 5.7675 6.6708 6.6708 7.3871 7.3871 7.4625 7.5094 7.5094 7.6195 7.6781 7.7011 7.7208 7.7208 7.7464 7.7464 7.9002 7.9198 7.9308 7.9308 7.9866 7.9866 8.0508 8.0696 8.0696 8.0837 8.2623 8.2623 8.4784 8.4784 8.4990 8.5196 8.5196 8.5739 8.6084 8.6084 8.6159 8.6848 8.6848 8.6994 8.7347 8.7837 8.7969 8.7969 8.9839 8.9839 9.0597 9.1455 9.2276 9.3863 9.3944 9.3944 9.4862 9.4862 9.5008 9.5842 9.6418 9.6418 9.7527 9.7527 9.9647 10.0733 10.0733 10.1134 10.1498 10.1498 10.1574 10.3552 10.4196 10.4196 10.4663 10.5241 10.5241 10.6541 10.9186 10.9186 11.6025 11.6025 11.8282 11.8543 11.8964 11.8964 12.3490 12.3490 12.4068 12.5289 12.6282 12.6282 12.7681 12.7681 12.8211 12.8830 13.1911 13.1911 13.7453 13.7453 13.7719 13.7863 14.0567 14.0567 14.0647 14.0647 14.1311 14.1998 14.1998 14.3105 14.3639 14.3639 14.3652 14.3904 14.3904 14.4297 14.4354 14.4354 14.4391 14.5109 14.5109 14.5759 15.1086 15.1086 15.1838 15.1839 15.1839 15.3774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9890 0.4882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5060 ( 12606 PWs) bands (ev): -2.0585 -2.0585 -2.0559 -2.0559 -2.0559 -2.0559 -2.0486 -2.0486 -2.0464 -2.0464 -2.0464 -2.0464 -2.0354 -2.0354 -2.0354 -2.0354 -2.0340 -2.0340 -2.0266 -2.0266 -2.0266 -2.0266 -2.0247 -2.0247 -1.6216 -1.6216 -1.6216 -1.6216 -1.6062 -1.6062 -1.6026 -1.6026 -1.6026 -1.6026 -1.6016 -1.6016 -1.5874 -1.5874 -1.5874 -1.5874 -1.5813 -1.5813 -1.5813 -1.5813 -1.5772 -1.5772 -1.5728 -1.5728 -1.5663 -1.5663 -1.5663 -1.5663 -1.5617 -1.5617 -1.5617 -1.5617 -1.5592 -1.5592 -1.5581 -1.5581 3.5684 3.5684 3.5684 3.5684 5.5750 5.5750 5.6242 5.6242 5.6242 5.6242 5.6606 5.6606 7.3060 7.3060 7.3060 7.3060 7.4912 7.4912 7.6051 7.6051 7.6051 7.6051 7.6417 7.6417 7.7241 7.7241 7.7241 7.7241 8.0155 8.0155 8.0703 8.0703 8.1914 8.1914 8.1914 8.1914 8.3188 8.3188 8.3188 8.3188 8.5000 8.5000 8.5492 8.5492 8.5492 8.5492 8.5585 8.5585 8.8259 8.8259 8.8259 8.8259 8.9139 8.9139 8.9379 8.9379 9.1401 9.1401 9.1401 9.1401 9.2952 9.2952 9.3566 9.3566 9.3566 9.3566 9.4897 9.4897 9.6505 9.6505 9.6505 9.6505 10.1841 10.1841 10.2232 10.2232 10.4148 10.4148 10.4148 10.4148 10.9984 10.9984 10.9984 10.9984 11.2063 11.2063 11.2800 11.2800 11.8751 11.8751 11.8751 11.8751 12.5072 12.5072 12.5072 12.5072 12.8221 12.8221 12.8760 12.8760 12.8854 12.8854 12.8854 12.8854 13.6722 13.6722 13.6830 13.6830 13.6830 13.6830 13.7788 13.7788 14.0769 14.0769 14.0769 14.0769 14.3048 14.3048 14.3532 14.3532 14.3532 14.3532 14.3977 14.3977 14.4790 14.4790 14.4790 14.4790 14.8040 14.8040 14.8040 14.8040 15.3332 15.3333 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.6145 0.6145 0.4428 0.4428 0.4428 0.4428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 12542 PWs) bands (ev): -2.0670 -2.0667 -2.0624 -2.0620 -2.0511 -2.0511 -2.0497 -2.0492 -2.0469 -2.0466 -2.0432 -2.0429 -2.0368 -2.0364 -2.0329 -2.0327 -2.0318 -2.0318 -2.0307 -2.0305 -2.0262 -2.0260 -2.0254 -2.0250 -1.6317 -1.6316 -1.6185 -1.6184 -1.6162 -1.6159 -1.6112 -1.6107 -1.6017 -1.6016 -1.5993 -1.5990 -1.5930 -1.5923 -1.5890 -1.5885 -1.5855 -1.5846 -1.5757 -1.5756 -1.5735 -1.5732 -1.5690 -1.5681 -1.5666 -1.5659 -1.5646 -1.5632 -1.5620 -1.5610 -1.5586 -1.5585 -1.5518 -1.5517 -1.5418 -1.5417 2.8765 2.8765 5.0881 5.1096 5.2623 5.2640 5.3711 5.4073 5.6577 5.6765 5.7248 5.7423 6.6003 6.6240 6.8872 6.8892 7.2966 7.3278 7.4749 7.4990 7.5175 7.5408 7.6355 7.6641 7.7462 7.7557 7.8412 7.8510 7.8630 7.8961 7.9176 7.9683 8.0387 8.0577 8.1579 8.1763 8.2895 8.3106 8.4058 8.4116 8.5378 8.5507 8.6056 8.6513 8.6748 8.6854 8.7366 8.7483 8.7862 8.7875 8.9058 8.9291 8.9481 8.9584 9.0813 9.1237 9.1796 9.2605 9.2851 9.3034 9.3604 9.3803 9.4643 9.4765 9.5514 9.6274 9.7138 9.7924 9.8489 9.8568 9.9237 9.9440 10.1220 10.1985 10.2734 10.3562 10.4246 10.4569 10.6135 10.6288 10.6588 10.7390 10.8306 10.8586 10.9358 10.9505 11.0005 11.0337 11.5417 11.5530 11.6529 11.6894 12.1100 12.1273 12.1952 12.1959 12.3942 12.4160 12.5700 12.5728 12.6341 12.6425 13.3212 13.3249 13.5490 13.6381 13.7184 13.8262 13.8923 13.9112 14.0098 14.0196 14.3001 14.3461 14.4147 14.4541 14.4776 14.5756 14.6091 14.6175 14.6500 14.6645 14.6646 14.6885 14.7153 14.7448 14.8716 14.8814 15.0941 15.1200 15.3460 15.3556 15.4769 15.4984 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2530 ( 12546 PWs) bands (ev): -2.0639 -2.0629 -2.0620 -2.0568 -2.0552 -2.0511 -2.0509 -2.0474 -2.0471 -2.0448 -2.0446 -2.0443 -2.0378 -2.0365 -2.0358 -2.0327 -2.0321 -2.0302 -2.0298 -2.0286 -2.0283 -2.0256 -2.0248 -2.0235 -1.6285 -1.6280 -1.6181 -1.6176 -1.6151 -1.6127 -1.6083 -1.6078 -1.6039 -1.6006 -1.5999 -1.5967 -1.5911 -1.5905 -1.5891 -1.5874 -1.5832 -1.5827 -1.5788 -1.5770 -1.5768 -1.5735 -1.5696 -1.5692 -1.5680 -1.5672 -1.5663 -1.5626 -1.5620 -1.5608 -1.5595 -1.5594 -1.5567 -1.5565 -1.5469 -1.5467 3.0924 3.0926 4.6120 4.6132 5.1777 5.2056 5.4236 5.4620 5.5945 5.6096 5.6571 5.7104 6.8096 6.8337 7.3156 7.3259 7.3821 7.4600 7.4907 7.5294 7.5810 7.6357 7.6489 7.6835 7.7086 7.7355 7.8823 7.9033 7.9069 7.9347 7.9989 8.0122 8.0781 8.0911 8.1058 8.1398 8.2116 8.2915 8.4290 8.4572 8.4812 8.5304 8.5542 8.5869 8.6134 8.6384 8.6720 8.7281 8.7616 8.7954 8.8190 8.8759 8.9370 8.9957 9.0203 9.0417 9.0814 9.2382 9.2487 9.3101 9.3516 9.4087 9.4208 9.4369 9.4661 9.5252 9.5910 9.6477 9.8076 9.8232 9.8709 9.9111 10.0034 10.0760 10.1034 10.1353 10.1763 10.2353 10.3761 10.4347 10.8884 10.9457 10.9848 11.0273 11.0529 11.1711 11.3125 11.3656 11.6968 11.7231 11.9531 12.0169 12.1277 12.1709 12.2308 12.2990 12.3626 12.3737 12.6030 12.6346 12.7750 12.8245 13.0599 13.1376 13.5008 13.6094 13.6184 13.7281 13.9730 13.9778 14.0238 14.0618 14.1192 14.1848 14.2036 14.2406 14.3319 14.3594 14.3821 14.4369 14.5187 14.5824 14.6284 14.6895 14.7553 14.7864 14.9015 14.9177 15.0383 15.1275 15.1970 15.2202 15.2638 15.3345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5060 ( 12534 PWs) bands (ev): -2.0599 -2.0599 -2.0557 -2.0557 -2.0551 -2.0551 -2.0487 -2.0487 -2.0467 -2.0467 -2.0466 -2.0466 -2.0363 -2.0363 -2.0341 -2.0341 -2.0331 -2.0331 -2.0284 -2.0284 -2.0262 -2.0262 -2.0231 -2.0231 -1.6222 -1.6222 -1.6217 -1.6217 -1.6085 -1.6085 -1.6042 -1.6042 -1.6019 -1.6019 -1.5995 -1.5995 -1.5892 -1.5892 -1.5877 -1.5877 -1.5815 -1.5815 -1.5804 -1.5804 -1.5768 -1.5768 -1.5714 -1.5714 -1.5667 -1.5667 -1.5654 -1.5654 -1.5626 -1.5626 -1.5609 -1.5609 -1.5567 -1.5567 -1.5559 -1.5559 3.7103 3.7103 3.7108 3.7108 5.3894 5.3894 5.4246 5.4246 5.5469 5.5469 5.5915 5.5915 7.2955 7.2955 7.3570 7.3570 7.4757 7.4757 7.5196 7.5196 7.6082 7.6082 7.6914 7.6914 7.7734 7.7734 7.7893 7.7893 7.9505 7.9505 8.0190 8.0190 8.1755 8.1755 8.1965 8.1965 8.3035 8.3035 8.3812 8.3812 8.4684 8.4684 8.5427 8.5427 8.6132 8.6132 8.6478 8.6478 8.7673 8.7673 8.8706 8.8706 8.9663 8.9663 9.0346 9.0346 9.1221 9.1221 9.2186 9.2186 9.2385 9.2385 9.3081 9.3081 9.4375 9.4375 9.4863 9.4863 9.6144 9.6144 9.6536 9.6536 9.9986 9.9986 10.1547 10.1547 10.3220 10.3220 10.3725 10.3725 11.1856 11.1856 11.2967 11.2967 11.4219 11.4219 11.5091 11.5091 11.7946 11.7946 11.8967 11.8967 12.0817 12.0817 12.1174 12.1174 12.5072 12.5072 12.5810 12.5810 12.8818 12.8818 13.0110 13.0110 13.5753 13.5753 13.6952 13.6952 13.7575 13.7575 13.8238 13.8238 14.1507 14.1507 14.2007 14.2007 14.2627 14.2627 14.2989 14.2989 14.4799 14.4799 14.5161 14.5161 14.7849 14.7849 14.8606 14.8606 14.9388 14.9388 14.9948 14.9948 15.4050 15.4050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5095 0.5095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 12522 PWs) bands (ev): -2.0670 -2.0660 -2.0648 -2.0637 -2.0538 -2.0538 -2.0519 -2.0515 -2.0468 -2.0466 -2.0436 -2.0432 -2.0351 -2.0343 -2.0326 -2.0318 -2.0315 -2.0309 -2.0303 -2.0293 -2.0266 -2.0261 -2.0232 -2.0228 -1.6326 -1.6323 -1.6205 -1.6201 -1.6164 -1.6159 -1.6116 -1.6108 -1.6039 -1.6037 -1.5994 -1.5987 -1.5952 -1.5942 -1.5920 -1.5919 -1.5855 -1.5851 -1.5751 -1.5750 -1.5702 -1.5697 -1.5672 -1.5671 -1.5647 -1.5642 -1.5632 -1.5619 -1.5574 -1.5569 -1.5559 -1.5558 -1.5535 -1.5533 -1.5407 -1.5405 3.2927 3.2929 4.4343 4.4393 5.2829 5.2995 5.3752 5.3856 5.5443 5.5725 5.6946 5.7133 6.7352 6.7361 7.0202 7.0314 7.0845 7.1620 7.4237 7.4323 7.4404 7.4920 7.5569 7.5901 7.6679 7.6688 7.7478 7.7919 7.8777 7.8797 7.9613 7.9679 8.1382 8.1411 8.1721 8.2791 8.2894 8.3621 8.4798 8.5086 8.5526 8.5820 8.5861 8.5968 8.6743 8.7337 8.7995 8.8259 8.8612 8.9058 8.9467 8.9524 9.0168 9.1238 9.1908 9.1938 9.2411 9.2688 9.2764 9.2850 9.3491 9.3855 9.4360 9.4943 9.5302 9.5718 9.6354 9.6418 9.7966 9.8461 9.8953 9.9019 10.2659 10.3276 10.3753 10.4785 10.5691 10.5942 10.6460 10.6642 10.8733 10.8924 10.9905 11.0384 11.0413 11.1602 11.4251 11.4252 11.4963 11.5481 11.6267 11.6549 11.7602 11.7648 11.8682 11.9652 12.1211 12.1224 12.4610 12.5002 12.6354 12.7467 13.2872 13.3081 13.3361 13.4011 13.4978 13.5169 13.5411 13.6190 13.9404 14.0166 14.0249 14.0367 14.2012 14.2502 14.3423 14.3554 14.5018 14.5229 14.6306 14.6733 14.9134 14.9201 14.9716 14.9800 15.0663 15.0787 15.1908 15.2219 15.4127 15.4167 15.5555 15.5806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2530 ( 12547 PWs) bands (ev): -2.0659 -2.0623 -2.0615 -2.0590 -2.0570 -2.0523 -2.0521 -2.0480 -2.0472 -2.0464 -2.0452 -2.0450 -2.0373 -2.0347 -2.0331 -2.0325 -2.0313 -2.0306 -2.0301 -2.0289 -2.0281 -2.0245 -2.0241 -2.0224 -1.6299 -1.6287 -1.6176 -1.6174 -1.6169 -1.6133 -1.6107 -1.6090 -1.6062 -1.6008 -1.5992 -1.5973 -1.5939 -1.5928 -1.5917 -1.5898 -1.5830 -1.5825 -1.5779 -1.5752 -1.5733 -1.5721 -1.5699 -1.5677 -1.5673 -1.5664 -1.5637 -1.5617 -1.5598 -1.5590 -1.5577 -1.5570 -1.5569 -1.5555 -1.5457 -1.5451 3.4935 3.4944 4.5731 4.5825 4.8573 4.8616 5.3258 5.3466 5.3630 5.3837 5.6148 5.6498 6.8892 6.9189 7.2029 7.2362 7.2944 7.3316 7.4597 7.4936 7.5437 7.6074 7.6496 7.6773 7.7530 7.7868 7.8196 7.8661 7.8872 7.9355 7.9861 8.0024 8.1059 8.1478 8.1814 8.2101 8.2862 8.4176 8.4429 8.4800 8.4936 8.5081 8.5645 8.6242 8.6624 8.7121 8.7409 8.7700 8.8570 8.8782 8.9108 8.9615 9.0239 9.0537 9.0911 9.1622 9.1961 9.2184 9.2486 9.2720 9.3428 9.3831 9.4237 9.4382 9.4721 9.4889 9.5246 9.5924 9.6133 9.7036 9.8173 9.8669 9.9402 10.0393 10.1392 10.3415 10.3679 10.4042 10.5468 10.5539 10.8075 10.8972 11.0409 11.0570 11.1029 11.1550 11.4623 11.5265 11.6594 11.7221 11.7679 11.8463 11.9712 12.0505 12.0849 12.1365 12.3597 12.4607 12.4983 12.6194 12.7210 12.8331 12.8539 12.9672 13.3625 13.4207 13.5136 13.5835 13.7763 13.8115 13.9256 13.9419 14.0163 14.0622 14.1990 14.2507 14.2950 14.3281 14.5144 14.5830 14.6081 14.6360 14.8686 14.8933 14.9657 14.9849 15.1386 15.1565 15.1998 15.2252 15.3418 15.3597 15.4576 15.5161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.8901 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5060 ( 12576 PWs) bands (ev): -2.0619 -2.0619 -2.0553 -2.0553 -2.0539 -2.0539 -2.0498 -2.0498 -2.0474 -2.0474 -2.0472 -2.0472 -2.0380 -2.0380 -2.0327 -2.0327 -2.0312 -2.0312 -2.0295 -2.0295 -2.0262 -2.0262 -2.0230 -2.0230 -1.6230 -1.6230 -1.6219 -1.6219 -1.6115 -1.6115 -1.6048 -1.6048 -1.6031 -1.6031 -1.5980 -1.5980 -1.5917 -1.5917 -1.5894 -1.5894 -1.5795 -1.5795 -1.5784 -1.5784 -1.5768 -1.5768 -1.5715 -1.5715 -1.5678 -1.5678 -1.5664 -1.5664 -1.5614 -1.5614 -1.5591 -1.5591 -1.5540 -1.5540 -1.5533 -1.5533 4.0602 4.0602 4.0625 4.0625 4.9348 4.9348 4.9532 4.9532 5.4702 5.4702 5.5069 5.5069 7.1783 7.1783 7.2139 7.2139 7.5606 7.5606 7.5802 7.5802 7.6525 7.6525 7.7627 7.7627 7.8464 7.8464 7.9246 7.9246 7.9547 7.9547 7.9830 7.9830 8.0979 8.0979 8.1815 8.1815 8.2832 8.2832 8.3459 8.3459 8.5322 8.5322 8.6083 8.6083 8.6550 8.6550 8.7329 8.7329 8.8478 8.8478 8.8937 8.8937 8.9855 8.9855 9.0959 9.0959 9.1637 9.1637 9.1945 9.1945 9.2666 9.2666 9.3455 9.3455 9.4338 9.4338 9.4751 9.4751 9.5756 9.5756 9.6297 9.6297 9.9626 9.9626 10.1935 10.1935 10.2695 10.2695 10.4038 10.4038 10.9938 10.9938 11.1075 11.1075 11.4659 11.4659 11.4994 11.4994 11.6996 11.6996 11.7960 11.7960 11.9483 11.9483 12.0166 12.0166 12.4526 12.4526 12.5464 12.5464 12.9801 12.9801 13.1505 13.1505 13.5805 13.5805 13.6741 13.6741 13.7865 13.7865 13.8969 13.8969 14.0781 14.0781 14.1388 14.1388 14.3816 14.3816 14.4805 14.4805 14.6001 14.6001 14.6303 14.6303 15.0469 15.0469 15.1205 15.1206 15.2966 15.2966 15.3571 15.3571 15.4517 15.4518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 12533 PWs) bands (ev): -2.0667 -2.0667 -2.0637 -2.0637 -2.0533 -2.0533 -2.0513 -2.0513 -2.0466 -2.0466 -2.0435 -2.0435 -2.0355 -2.0355 -2.0322 -2.0322 -2.0312 -2.0312 -2.0297 -2.0297 -2.0265 -2.0265 -2.0233 -2.0233 -1.6323 -1.6323 -1.6199 -1.6199 -1.6161 -1.6161 -1.6112 -1.6112 -1.6036 -1.6036 -1.5995 -1.5995 -1.5938 -1.5938 -1.5915 -1.5915 -1.5856 -1.5856 -1.5751 -1.5751 -1.5707 -1.5707 -1.5672 -1.5672 -1.5651 -1.5651 -1.5620 -1.5620 -1.5585 -1.5585 -1.5558 -1.5558 -1.5534 -1.5534 -1.5409 -1.5409 3.1761 3.1761 4.7222 4.7222 5.1217 5.1217 5.3450 5.3450 5.6165 5.6165 5.6833 5.6833 6.8485 6.8485 6.9736 6.9736 7.1035 7.1035 7.4350 7.4350 7.4797 7.4797 7.6088 7.6088 7.6626 7.6626 7.8019 7.8019 7.8583 7.8583 7.9625 7.9625 8.1258 8.1258 8.1977 8.1977 8.3157 8.3157 8.4990 8.4990 8.5602 8.5602 8.6377 8.6377 8.7478 8.7478 8.8009 8.8009 8.8547 8.8547 8.9028 8.9028 9.0386 9.0386 9.1891 9.1891 9.2462 9.2462 9.2883 9.2883 9.3550 9.3550 9.4845 9.4845 9.5717 9.5717 9.7067 9.7067 9.8027 9.8027 9.9116 9.9116 10.2685 10.2685 10.3377 10.3377 10.4634 10.4634 10.7077 10.7077 10.8636 10.8636 10.9608 10.9608 11.1143 11.1143 11.2793 11.2793 11.5487 11.5487 11.6485 11.6485 11.8409 11.8409 11.9019 11.9019 12.2050 12.2050 12.4999 12.4999 12.6547 12.6547 13.3155 13.3155 13.3902 13.3902 13.6061 13.6061 13.6725 13.6725 13.9865 13.9865 14.1326 14.1326 14.2741 14.2741 14.3720 14.3720 14.4037 14.4037 14.5631 14.5631 14.7606 14.7606 14.9459 14.9459 15.0301 15.0301 15.3567 15.3567 15.5194 15.5195 15.6170 15.6175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2530 ( 12536 PWs) bands (ev): -2.0655 -2.0623 -2.0619 -2.0583 -2.0567 -2.0520 -2.0519 -2.0475 -2.0473 -2.0461 -2.0452 -2.0450 -2.0373 -2.0351 -2.0341 -2.0319 -2.0319 -2.0305 -2.0296 -2.0285 -2.0285 -2.0247 -2.0242 -2.0227 -1.6295 -1.6287 -1.6177 -1.6170 -1.6170 -1.6129 -1.6097 -1.6093 -1.6057 -1.6010 -1.5997 -1.5975 -1.5923 -1.5922 -1.5915 -1.5899 -1.5833 -1.5829 -1.5780 -1.5753 -1.5740 -1.5728 -1.5698 -1.5676 -1.5672 -1.5660 -1.5644 -1.5615 -1.5593 -1.5587 -1.5581 -1.5578 -1.5571 -1.5567 -1.5460 -1.5455 3.3814 3.3819 4.7882 4.7917 4.8408 4.8494 5.1949 5.2066 5.4724 5.4808 5.5727 5.6103 7.0269 7.0338 7.1526 7.1578 7.3458 7.3463 7.4429 7.5150 7.5609 7.5915 7.6274 7.6933 7.7005 7.7455 7.8125 7.8358 7.9212 7.9687 7.9901 8.0144 8.0921 8.1443 8.1581 8.1940 8.2624 8.3992 8.4561 8.4783 8.4880 8.5333 8.6018 8.6019 8.6942 8.6947 8.7345 8.7747 8.8231 8.8740 8.9180 8.9510 9.0234 9.0282 9.0994 9.1048 9.1939 9.2205 9.2717 9.2904 9.3467 9.3478 9.4013 9.4093 9.4624 9.4843 9.5963 9.6263 9.7481 9.7845 9.7990 9.8291 10.0048 10.0152 10.1674 10.1907 10.2254 10.2396 10.4794 10.4801 10.7693 10.8764 11.1165 11.1256 11.2720 11.2977 11.5559 11.5648 11.6373 11.6600 11.7725 11.7887 11.8661 11.8734 12.1221 12.2027 12.3947 12.3992 12.5859 12.6187 12.7481 12.7616 12.9085 12.9545 13.3639 13.3814 13.6076 13.6502 13.8397 13.8696 13.8772 13.8811 14.1124 14.1130 14.1749 14.2276 14.3228 14.3423 14.4966 14.5535 14.6902 14.7043 14.7696 14.8068 14.8780 14.9078 15.0759 15.1107 15.2251 15.2377 15.3064 15.3125 15.4958 15.5136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1277 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.5060 ( 12530 PWs) bands (ev): -2.0619 -2.0610 -2.0551 -2.0551 -2.0548 -2.0541 -2.0497 -2.0490 -2.0474 -2.0473 -2.0470 -2.0468 -2.0380 -2.0372 -2.0332 -2.0319 -2.0318 -2.0317 -2.0296 -2.0294 -2.0261 -2.0258 -2.0233 -2.0227 -1.6230 -1.6225 -1.6219 -1.6219 -1.6109 -1.6103 -1.6053 -1.6049 -1.6027 -1.6015 -1.5990 -1.5987 -1.5909 -1.5906 -1.5903 -1.5885 -1.5800 -1.5799 -1.5798 -1.5784 -1.5772 -1.5761 -1.5720 -1.5702 -1.5673 -1.5672 -1.5661 -1.5658 -1.5611 -1.5610 -1.5603 -1.5598 -1.5546 -1.5545 -1.5539 -1.5535 3.9627 3.9631 3.9642 3.9647 5.1427 5.1442 5.1574 5.1616 5.3797 5.3831 5.4072 5.4073 7.2688 7.2808 7.2996 7.3037 7.5214 7.5379 7.5634 7.5667 7.6122 7.6359 7.6648 7.6724 7.7682 7.8514 7.8540 7.9057 7.9409 7.9475 7.9696 7.9935 8.1070 8.1274 8.1459 8.1925 8.3209 8.3701 8.3751 8.3865 8.4795 8.4814 8.5887 8.6082 8.6992 8.7157 8.7513 8.7637 8.8309 8.8457 8.8581 8.8926 8.9703 8.9815 9.0404 9.0735 9.1582 9.1695 9.1827 9.2093 9.2476 9.2808 9.3263 9.3478 9.4118 9.4687 9.4958 9.5481 9.5698 9.5906 9.6760 9.7219 9.9370 9.9582 10.0746 10.1065 10.2243 10.2492 10.3079 10.3083 11.1492 11.1560 11.1824 11.1995 11.4018 11.4521 11.5090 11.5208 11.7745 11.7922 11.7959 11.8466 12.0168 12.1322 12.1387 12.1814 12.2271 12.3082 12.3484 12.3629 12.8934 12.9240 12.9791 13.0652 13.5505 13.5848 13.6334 13.6589 13.9041 13.9113 13.9682 14.0472 14.0761 14.1632 14.1746 14.1977 14.2642 14.2916 14.3002 14.3252 14.5774 14.6203 14.6578 14.6965 15.0405 15.0431 15.0903 15.1131 15.2982 15.3058 15.3083 15.3314 15.3806 15.4050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3068 0.0446 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 12527 PWs) bands (ev): -2.0668 -2.0668 -2.0646 -2.0646 -2.0544 -2.0544 -2.0523 -2.0523 -2.0466 -2.0466 -2.0435 -2.0435 -2.0342 -2.0342 -2.0325 -2.0325 -2.0309 -2.0309 -2.0294 -2.0294 -2.0266 -2.0266 -2.0221 -2.0221 -1.6329 -1.6329 -1.6209 -1.6209 -1.6162 -1.6162 -1.6108 -1.6108 -1.6050 -1.6050 -1.5994 -1.5994 -1.5946 -1.5946 -1.5928 -1.5928 -1.5858 -1.5858 -1.5747 -1.5747 -1.5691 -1.5691 -1.5668 -1.5668 -1.5639 -1.5639 -1.5614 -1.5614 -1.5565 -1.5565 -1.5551 -1.5551 -1.5537 -1.5537 -1.5404 -1.5404 3.4848 3.4848 4.3921 4.3921 4.9178 4.9178 5.4527 5.4527 5.5283 5.5283 5.6514 5.6514 6.9147 6.9147 7.1002 7.1002 7.1335 7.1335 7.3725 7.3725 7.4225 7.4225 7.4897 7.4897 7.6648 7.6648 7.7488 7.7488 7.8746 7.8746 7.9481 7.9481 8.1555 8.1555 8.3486 8.3486 8.3978 8.3978 8.4698 8.4698 8.5477 8.5477 8.5995 8.5995 8.6912 8.6912 8.8247 8.8247 8.9360 8.9360 9.0454 9.0454 9.0970 9.0970 9.1788 9.1788 9.2466 9.2466 9.3479 9.3479 9.4267 9.4267 9.4961 9.4961 9.5267 9.5267 9.6213 9.6213 9.7877 9.7877 9.9535 9.9535 10.2946 10.2946 10.3932 10.3932 10.4589 10.4589 10.6429 10.6429 10.7199 10.7199 10.8386 10.8386 11.1345 11.1345 11.2313 11.2313 11.6353 11.6353 11.8571 11.8571 11.8889 11.8889 12.0337 12.0337 12.3276 12.3276 12.4159 12.4159 12.5337 12.5337 13.2091 13.2091 13.3848 13.3848 13.5081 13.5081 13.5533 13.5533 13.8185 13.8185 13.9376 13.9376 14.0864 14.0864 14.1521 14.1521 14.2364 14.2364 14.4973 14.4973 15.0900 15.0900 15.1259 15.1259 15.2216 15.2216 15.4568 15.4568 15.5676 15.5676 15.6632 15.6632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2530 ( 12550 PWs) bands (ev): -2.0665 -2.0619 -2.0610 -2.0602 -2.0575 -2.0527 -2.0527 -2.0476 -2.0471 -2.0471 -2.0454 -2.0453 -2.0372 -2.0339 -2.0326 -2.0319 -2.0318 -2.0305 -2.0296 -2.0285 -2.0284 -2.0255 -2.0233 -2.0223 -1.6300 -1.6292 -1.6181 -1.6171 -1.6171 -1.6132 -1.6104 -1.6089 -1.6079 -1.6010 -1.5999 -1.5982 -1.5936 -1.5929 -1.5923 -1.5912 -1.5830 -1.5829 -1.5774 -1.5744 -1.5724 -1.5721 -1.5698 -1.5680 -1.5658 -1.5656 -1.5623 -1.5616 -1.5598 -1.5596 -1.5568 -1.5564 -1.5559 -1.5552 -1.5457 -1.5446 3.6789 3.6796 4.5307 4.5373 4.9734 4.9768 5.0106 5.0218 5.3209 5.3375 5.5090 5.5409 7.0455 7.0578 7.2510 7.2735 7.3204 7.3552 7.4592 7.4669 7.4734 7.5059 7.5957 7.6079 7.7303 7.7677 7.7695 7.8574 7.8988 7.9501 7.9695 7.9754 8.1349 8.1698 8.2012 8.2652 8.3431 8.4255 8.4503 8.4901 8.5157 8.5468 8.5855 8.6402 8.7162 8.7167 8.7713 8.8158 8.8577 8.8930 8.9489 9.0223 9.0818 9.1171 9.1466 9.1669 9.2438 9.2625 9.2639 9.3260 9.3638 9.3947 9.4088 9.4319 9.4988 9.5161 9.5522 9.6323 9.6592 9.6723 9.8012 9.8401 9.8890 10.0099 10.1610 10.3605 10.3886 10.4548 10.4736 10.4753 10.5971 10.6442 10.6543 10.7391 11.1350 11.2313 11.4724 11.4943 11.7598 11.7804 11.9351 11.9605 12.1227 12.1374 12.2207 12.2601 12.3316 12.3733 12.4376 12.5788 12.6252 12.7500 12.7748 12.8346 13.4523 13.4536 13.5322 13.5993 13.7242 13.7463 13.8875 13.9017 13.9930 14.0307 14.1467 14.1859 14.2299 14.2752 14.3973 14.4312 14.6813 14.7502 14.9083 14.9315 14.9949 15.0236 15.2698 15.2723 15.3202 15.3677 15.3769 15.4271 15.5291 15.5552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.5060 ( 12550 PWs) bands (ev): -2.0631 -2.0618 -2.0550 -2.0546 -2.0542 -2.0535 -2.0508 -2.0493 -2.0480 -2.0479 -2.0472 -2.0472 -2.0389 -2.0375 -2.0320 -2.0313 -2.0310 -2.0302 -2.0299 -2.0296 -2.0263 -2.0252 -2.0244 -2.0233 -1.6231 -1.6226 -1.6224 -1.6221 -1.6124 -1.6113 -1.6046 -1.6042 -1.6038 -1.6031 -1.5990 -1.5988 -1.5926 -1.5915 -1.5907 -1.5894 -1.5790 -1.5785 -1.5777 -1.5776 -1.5774 -1.5761 -1.5734 -1.5706 -1.5675 -1.5672 -1.5672 -1.5668 -1.5600 -1.5595 -1.5588 -1.5586 -1.5538 -1.5536 -1.5531 -1.5520 4.2220 4.2232 4.2239 4.2252 4.8958 4.8963 4.9106 4.9114 5.2489 5.2495 5.2739 5.2753 7.2588 7.2817 7.2826 7.2877 7.5705 7.5711 7.5756 7.6076 7.6638 7.6661 7.6672 7.6673 7.7658 7.8446 7.8591 7.8894 7.9434 7.9471 7.9568 8.0302 8.0573 8.0871 8.1284 8.1359 8.3518 8.3833 8.3965 8.4050 8.5439 8.5519 8.5812 8.6101 8.7130 8.7444 8.7477 8.7576 8.8587 8.9279 8.9580 8.9836 9.0029 9.0459 9.1222 9.1379 9.1412 9.1511 9.1979 9.2236 9.2485 9.3269 9.3762 9.4073 9.4333 9.4425 9.4524 9.4882 9.5986 9.6436 9.6643 9.6791 9.9588 9.9851 10.1855 10.2124 10.3705 10.4016 10.4018 10.4266 10.4911 10.5243 10.5763 10.6167 11.4605 11.5397 11.6160 11.6267 11.8427 11.8681 11.8755 11.8861 12.0337 12.0591 12.0817 12.1050 12.3053 12.3056 12.3938 12.4211 12.8542 12.9035 12.9657 13.0844 13.6505 13.6764 13.6809 13.7355 13.9419 13.9583 13.9650 14.0197 14.0813 14.0978 14.1105 14.1781 14.3271 14.3848 14.4025 14.4721 14.7855 14.8350 14.8800 14.8997 15.0735 15.1207 15.1402 15.1487 15.2927 15.3058 15.3197 15.3530 15.5427 15.5533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.1739 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.8823 ev ! total energy = -1477.11125864 Ry Harris-Foulkes estimate = -1477.11125864 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -599.30160458 Ry hartree contribution = 477.72798266 Ry xc contribution = -443.01764708 Ry ewald contribution = -912.51961714 Ry smearing contrib. (-TS) = -0.00037250 Ry convergence has been achieved in 10 iterations Writing output data file ZrGaPt.save init_run : 15.34s CPU 10.08s WALL ( 1 calls) electrons : 364.82s CPU 287.22s WALL ( 1 calls) Called by init_run: wfcinit : 13.18s CPU 8.78s WALL ( 1 calls) potinit : 0.44s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 298.43s CPU 252.15s WALL ( 11 calls) sum_band : 57.42s CPU 30.27s WALL ( 11 calls) v_of_rho : 0.55s CPU 0.28s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.51s CPU 0.26s WALL ( 11 calls) newd : 8.23s CPU 4.41s WALL ( 11 calls) mix_rho : 0.48s CPU 0.25s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.32s WALL ( 345 calls) cegterg : 289.93s CPU 247.75s WALL ( 165 calls) Called by sum_band: sum_band:bec : 8.38s CPU 4.26s WALL ( 165 calls) addusdens : 3.22s CPU 2.03s WALL ( 11 calls) Called by *egterg: h_psi : 165.59s CPU 123.44s WALL ( 867 calls) s_psi : 16.78s CPU 14.75s WALL ( 867 calls) g_psi : 0.13s CPU 0.14s WALL ( 687 calls) cdiaghg : 90.71s CPU 90.37s WALL ( 837 calls) cegterg:over : 10.80s CPU 10.84s WALL ( 687 calls) cegterg:upda : 7.37s CPU 7.24s WALL ( 687 calls) cegterg:last : 2.70s CPU 2.73s WALL ( 173 calls) cdiaghg:chol : 3.91s CPU 3.81s WALL ( 837 calls) cdiaghg:inve : 3.34s CPU 3.34s WALL ( 837 calls) cdiaghg:para : 6.74s CPU 6.85s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 131.38s CPU 96.00s WALL ( 867 calls) h_psi:vnl : 33.90s CPU 27.18s WALL ( 867 calls) add_vuspsi : 17.12s CPU 13.95s WALL ( 867 calls) General routines calbec : 26.69s CPU 18.28s WALL ( 1032 calls) fft : 1.96s CPU 1.04s WALL ( 335 calls) ffts : 0.18s CPU 0.09s WALL ( 88 calls) fftw : 155.71s CPU 107.35s WALL ( 458720 calls) interpolate : 0.44s CPU 0.22s WALL ( 88 calls) Parallel routines fft_scatter : 126.84s CPU 90.21s WALL ( 459143 calls) PWSCF : 6m32.91s CPU 5m12.19s WALL This run was terminated on: 8:11:34 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=