Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:49 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 153 65 18 15625 4315 626 Max 154 66 19 15635 4352 632 Sum 5535 2349 649 562657 155883 22579 bravais-lattice index = 14 lattice parameter (alat) = 13.5626 a.u. unit-cell volume = 3697.7602 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 46.0000 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)= 13.562563 celldm(2)= 0.873763 celldm(3)= 1.723283 celldm(4)= 0.176054 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.873763 0.000000 ) a(3) = ( 0.000000 0.303391 1.696366 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.144475 -0.204686 ) b(3) = ( 0.000000 0.000000 0.589495 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1516954 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8481830 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1516954 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8481830 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1964985), wk = 0.0555556 k( 3) = ( 0.0000000 0.2861186 -0.0511716), wk = 0.0555556 k( 4) = ( 0.0000000 0.2861186 0.1453269), wk = 0.0555556 k( 5) = ( 0.0000000 0.2861186 -0.2476701), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5722373 0.1023432), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5722373 0.2988417), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1964985), wk = 0.1111111 k( 10) = ( 0.3333333 0.2861186 -0.0511716), wk = 0.1111111 k( 11) = ( 0.3333333 0.2861186 0.1453269), wk = 0.1111111 k( 12) = ( 0.3333333 0.2861186 -0.2476701), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5722373 0.1023432), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5722373 0.2988417), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 562657 G-vectors FFT dimensions: ( 90, 80, 160) Smooth grid: 155883 G-vectors FFT dimensions: ( 60, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.13 Mb ( 1092, 188) NL pseudopotentials 6.23 Mb ( 546, 748) Each V/rho on FFT grid 0.55 Mb ( 36000) Each G-vector array 0.12 Mb ( 15626) G-vector shells 0.12 Mb ( 15188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.53 Mb ( 1092, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 4.29 Mb ( 748, 2, 188) Arrays for rho mixing 4.39 Mb ( 36000, 8) Initial potential from superposition of free atoms starting charge 155.99942, renormalised to 156.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 17.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 52.1 secs total energy = -766.63661164 Ry Harris-Foulkes estimate = -768.70846231 Ry estimated scf accuracy < 2.62240302 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 3.4 total cpu time spent up to now is 90.0 secs total energy = -766.08550222 Ry Harris-Foulkes estimate = -770.72146429 Ry estimated scf accuracy < 12.89165816 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 3.1 total cpu time spent up to now is 120.7 secs total energy = -768.19851401 Ry Harris-Foulkes estimate = -768.22799784 Ry estimated scf accuracy < 0.06560220 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 5.9 total cpu time spent up to now is 160.3 secs total energy = -768.21539498 Ry Harris-Foulkes estimate = -768.22590024 Ry estimated scf accuracy < 0.02229751 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.7 total cpu time spent up to now is 189.1 secs total energy = -768.21993154 Ry Harris-Foulkes estimate = -768.22170008 Ry estimated scf accuracy < 0.00359092 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 5.6 total cpu time spent up to now is 224.5 secs total energy = -768.22078362 Ry Harris-Foulkes estimate = -768.22100342 Ry estimated scf accuracy < 0.00046206 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 253.0 secs total energy = -768.22089671 Ry Harris-Foulkes estimate = -768.22092004 Ry estimated scf accuracy < 0.00005125 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 281.6 secs total energy = -768.22090996 Ry Harris-Foulkes estimate = -768.22091117 Ry estimated scf accuracy < 0.00000311 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.1 total cpu time spent up to now is 310.5 secs total energy = -768.22091059 Ry Harris-Foulkes estimate = -768.22091070 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 342.1 secs total energy = -768.22091067 Ry Harris-Foulkes estimate = -768.22091070 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 370.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19501 PWs) bands (ev): -15.1446 -15.1446 -15.1144 -15.1144 -15.0074 -15.0074 -14.9894 -14.9894 -12.9404 -12.9404 -12.8591 -12.8591 -12.8421 -12.8421 -12.7925 -12.7925 -11.4402 -11.4402 -11.3916 -11.3916 -10.9007 -10.9007 -10.8492 -10.8492 -10.8140 -10.8140 -10.8026 -10.8026 -10.7377 -10.7377 -10.7102 -10.7102 -9.2066 -9.2066 -9.1046 -9.1046 -8.8026 -8.8026 -8.7665 -8.7665 -4.0713 -4.0713 -4.0485 -4.0485 -3.7656 -3.7656 -3.7273 -3.7273 -3.7102 -3.7102 -3.7078 -3.7078 -3.0678 -3.0678 -2.8981 -2.8981 -2.8610 -2.8610 -2.8367 -2.8367 -2.4696 -2.4696 -2.3561 -2.3561 -2.2985 -2.2985 -2.0705 -2.0705 -1.8375 -1.8375 -1.7900 -1.7900 -1.5144 -1.5144 -1.4306 -1.4306 -1.1669 -1.1669 -1.0277 -1.0277 -0.6417 -0.6417 -0.6048 -0.6048 -0.5195 -0.5195 -0.4692 -0.4692 -0.1160 -0.1160 -0.0826 -0.0826 -0.0054 -0.0054 0.0374 0.0374 0.0826 0.0826 0.1801 0.1801 0.3436 0.3436 0.3775 0.3775 0.4692 0.4692 0.5251 0.5251 0.5860 0.5860 0.7053 0.7053 0.7635 0.7635 0.8003 0.8003 0.9182 0.9182 0.9253 0.9253 1.3530 1.3530 1.5225 1.5225 1.5863 1.5863 1.6495 1.6495 1.7522 1.7522 1.7690 1.7690 1.8936 1.8936 1.9948 1.9948 2.0423 2.0423 2.1989 2.1989 2.2883 2.2883 2.3538 2.3538 2.4136 2.4136 2.4257 2.4257 2.4953 2.4953 2.4975 2.4975 2.6373 2.6373 2.7131 2.7131 4.5866 4.5866 4.8120 4.8120 5.0111 5.0111 5.3720 5.3720 5.5175 5.5175 5.5278 5.5278 5.7420 5.7420 5.7490 5.7490 5.7910 5.7910 5.7972 5.7972 5.9764 5.9764 6.1541 6.1541 8.8005 8.8005 9.4104 9.4104 10.1614 10.1614 10.2002 10.2002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1965 ( 19499 PWs) bands (ev): -15.1372 -15.1372 -15.1221 -15.1221 -15.0029 -15.0029 -14.9939 -14.9939 -12.9206 -12.9206 -12.8801 -12.8801 -12.8295 -12.8295 -12.8046 -12.8046 -11.4264 -11.4264 -11.4021 -11.4021 -10.8915 -10.8915 -10.8671 -10.8671 -10.8062 -10.8062 -10.7870 -10.7870 -10.7434 -10.7434 -10.7255 -10.7255 -9.1784 -9.1784 -9.1275 -9.1275 -8.7939 -8.7939 -8.7758 -8.7758 -4.0624 -4.0624 -4.0512 -4.0512 -3.7540 -3.7540 -3.7337 -3.7337 -3.7208 -3.7208 -3.7203 -3.7203 -3.0322 -3.0322 -2.9361 -2.9361 -2.8707 -2.8707 -2.8351 -2.8351 -2.4322 -2.4322 -2.3508 -2.3508 -2.2854 -2.2854 -2.1473 -2.1473 -1.8105 -1.8105 -1.7818 -1.7818 -1.4957 -1.4957 -1.4536 -1.4536 -1.1366 -1.1366 -1.0652 -1.0652 -0.6249 -0.6249 -0.5780 -0.5780 -0.5313 -0.5313 -0.4422 -0.4422 -0.1377 -0.1377 -0.1103 -0.1103 -0.0497 -0.0497 0.0265 0.0265 0.1254 0.1254 0.2547 0.2547 0.3279 0.3279 0.3779 0.3779 0.5346 0.5346 0.5726 0.5726 0.6023 0.6023 0.6491 0.6491 0.7350 0.7350 0.8208 0.8208 0.8385 0.8385 0.8843 0.8843 1.4203 1.4203 1.5302 1.5302 1.5817 1.5817 1.6318 1.6318 1.7184 1.7184 1.7563 1.7563 1.8426 1.8426 1.8558 1.8558 2.1763 2.1763 2.2172 2.2172 2.3028 2.3028 2.3478 2.3478 2.3992 2.3992 2.4610 2.4610 2.4855 2.4855 2.5148 2.5148 2.6607 2.6607 2.7004 2.7004 4.6587 4.6587 4.7820 4.7820 5.0607 5.0607 5.2394 5.2394 5.5512 5.5512 5.5665 5.5665 5.7257 5.7257 5.7551 5.7551 5.7876 5.7876 5.7978 5.7978 5.9934 5.9934 6.0837 6.0837 8.9537 8.9537 9.2607 9.2607 10.1624 10.1625 10.2885 10.2886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861-0.0512 ( 19491 PWs) bands (ev): -15.1247 -15.1247 -15.0978 -15.0978 -15.0243 -15.0243 -15.0046 -15.0046 -12.9233 -12.9233 -12.8535 -12.8535 -12.8495 -12.8495 -12.8021 -12.8021 -11.4385 -11.4385 -11.3752 -11.3752 -10.9123 -10.9123 -10.8637 -10.8637 -10.8209 -10.8209 -10.8173 -10.8173 -10.7528 -10.7528 -10.7046 -10.7046 -9.1754 -9.1754 -9.0932 -9.0932 -8.8336 -8.8336 -8.7819 -8.7819 -4.0618 -4.0618 -4.0314 -4.0314 -3.7933 -3.7933 -3.7551 -3.7551 -3.7066 -3.7066 -3.6883 -3.6883 -3.1332 -3.1332 -2.9317 -2.9317 -2.7298 -2.7298 -2.6927 -2.6927 -2.4783 -2.4783 -2.4067 -2.4067 -2.3132 -2.3132 -2.1231 -2.1231 -1.8524 -1.8524 -1.8326 -1.8326 -1.4775 -1.4775 -1.4117 -1.4117 -1.1944 -1.1944 -1.0389 -1.0389 -0.6392 -0.6392 -0.5398 -0.5398 -0.4590 -0.4590 -0.3333 -0.3333 -0.2290 -0.2290 -0.1240 -0.1240 0.0409 0.0409 0.0984 0.0984 0.1283 0.1283 0.1860 0.1860 0.3159 0.3159 0.3568 0.3568 0.4696 0.4696 0.5143 0.5143 0.5838 0.5838 0.7366 0.7366 0.7978 0.7978 0.8459 0.8459 0.9238 0.9238 0.9443 0.9443 1.3802 1.3802 1.4484 1.4484 1.5445 1.5445 1.7194 1.7194 1.7647 1.7647 1.7765 1.7765 1.8435 1.8435 1.9424 1.9424 2.0747 2.0747 2.1171 2.1171 2.2172 2.2172 2.3135 2.3135 2.3468 2.3468 2.3935 2.3935 2.4372 2.4372 2.5357 2.5357 2.6583 2.6583 2.7581 2.7581 4.6705 4.6705 4.8263 4.8263 4.9297 4.9297 5.3204 5.3204 5.5291 5.5291 5.5316 5.5316 5.7377 5.7377 5.7794 5.7794 5.8040 5.8040 5.8245 5.8245 5.9759 5.9759 6.1550 6.1550 9.0654 9.0654 9.5057 9.5057 9.9199 9.9199 10.0780 10.0780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 0.1453 ( 19474 PWs) bands (ev): -15.1200 -15.1200 -15.1026 -15.1026 -15.0181 -15.0181 -15.0109 -15.0109 -12.9093 -12.9093 -12.8639 -12.8639 -12.8389 -12.8389 -12.8165 -12.8165 -11.4196 -11.4196 -11.3955 -11.3955 -10.9016 -10.9016 -10.8817 -10.8817 -10.8130 -10.8130 -10.7990 -10.7990 -10.7482 -10.7482 -10.7281 -10.7281 -9.1643 -9.1643 -9.1019 -9.1019 -8.8126 -8.8126 -8.8027 -8.8027 -4.0498 -4.0498 -4.0400 -4.0400 -3.7864 -3.7864 -3.7633 -3.7633 -3.7058 -3.7058 -3.6990 -3.6990 -3.0776 -3.0776 -2.9957 -2.9957 -2.7321 -2.7321 -2.6942 -2.6942 -2.4513 -2.4513 -2.3756 -2.3756 -2.3143 -2.3143 -2.1898 -2.1898 -1.8640 -1.8640 -1.8192 -1.8192 -1.4840 -1.4840 -1.4152 -1.4152 -1.1440 -1.1440 -1.0813 -1.0813 -0.6253 -0.6253 -0.5653 -0.5653 -0.4417 -0.4417 -0.2950 -0.2950 -0.1980 -0.1980 -0.1251 -0.1251 0.0785 0.0785 0.0990 0.0990 0.1943 0.1943 0.2417 0.2417 0.3188 0.3188 0.3633 0.3633 0.4569 0.4569 0.4722 0.4722 0.6079 0.6079 0.6590 0.6590 0.7041 0.7041 0.8285 0.8285 0.8934 0.8934 0.9128 0.9128 1.3951 1.3951 1.4493 1.4493 1.5288 1.5288 1.7013 1.7013 1.7242 1.7242 1.7505 1.7505 1.9150 1.9150 1.9354 1.9354 2.0782 2.0782 2.1289 2.1289 2.2638 2.2638 2.3100 2.3100 2.3736 2.3736 2.3970 2.3970 2.4323 2.4323 2.5318 2.5318 2.6738 2.6738 2.7523 2.7523 4.6413 4.6413 4.8275 4.8275 5.0442 5.0442 5.2569 5.2569 5.5122 5.5122 5.5165 5.5165 5.7734 5.7734 5.7841 5.7841 5.8248 5.8248 5.8466 5.8466 5.9754 5.9754 6.0580 6.0580 9.1456 9.1456 9.4006 9.4006 9.9704 9.9704 10.0278 10.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861-0.2477 ( 19484 PWs) bands (ev): -15.1162 -15.1162 -15.1066 -15.1066 -15.0207 -15.0207 -15.0082 -15.0082 -12.9011 -12.9011 -12.8727 -12.8727 -12.8421 -12.8421 -12.8131 -12.8131 -11.4254 -11.4254 -11.3862 -11.3862 -10.9050 -10.9050 -10.8785 -10.8785 -10.8140 -10.8140 -10.8011 -10.8011 -10.7569 -10.7569 -10.7205 -10.7205 -9.1418 -9.1418 -9.1222 -9.1222 -8.8289 -8.8289 -8.7870 -8.7870 -4.0556 -4.0556 -4.0346 -4.0346 -3.7817 -3.7817 -3.7651 -3.7651 -3.7126 -3.7126 -3.6999 -3.6999 -3.0943 -3.0943 -2.9756 -2.9756 -2.7290 -2.7290 -2.6986 -2.6986 -2.4372 -2.4372 -2.3960 -2.3960 -2.2963 -2.2963 -2.1833 -2.1833 -1.8643 -1.8643 -1.8227 -1.8227 -1.4516 -1.4516 -1.4497 -1.4497 -1.1647 -1.1647 -1.0693 -1.0693 -0.6280 -0.6280 -0.5724 -0.5724 -0.3678 -0.3678 -0.3085 -0.3085 -0.2287 -0.2287 -0.2004 -0.2004 0.0545 0.0545 0.0795 0.0795 0.1413 0.1413 0.1929 0.1929 0.3699 0.3699 0.4516 0.4516 0.4859 0.4859 0.5131 0.5131 0.6104 0.6104 0.7174 0.7174 0.7460 0.7460 0.8074 0.8074 0.8529 0.8529 0.9116 0.9116 1.3991 1.3991 1.4157 1.4157 1.6094 1.6094 1.6908 1.6908 1.7291 1.7291 1.7402 1.7402 1.8277 1.8277 1.8486 1.8486 2.1295 2.1295 2.1571 2.1571 2.2622 2.2622 2.3376 2.3376 2.3712 2.3712 2.4112 2.4112 2.4572 2.4572 2.4857 2.4857 2.6877 2.6877 2.7227 2.7227 4.7117 4.7117 4.7718 4.7718 5.0547 5.0547 5.2300 5.2300 5.5234 5.5234 5.5416 5.5416 5.7178 5.7178 5.7743 5.7743 5.8163 5.8163 5.8487 5.8487 5.9892 5.9892 6.0850 6.0850 9.1947 9.1947 9.3751 9.3751 9.8933 9.8933 10.1163 10.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5722 0.1023 ( 19490 PWs) bands (ev): -15.0914 -15.0914 -15.0713 -15.0713 -15.0547 -15.0547 -15.0296 -15.0296 -12.8861 -12.8861 -12.8850 -12.8850 -12.8286 -12.8286 -12.8229 -12.8229 -11.4366 -11.4366 -11.3573 -11.3573 -10.9233 -10.9233 -10.8792 -10.8792 -10.8310 -10.8310 -10.8281 -10.8281 -10.7733 -10.7733 -10.6952 -10.6952 -9.1371 -9.1371 -9.0827 -9.0827 -8.8716 -8.8716 -8.7963 -8.7963 -4.0527 -4.0527 -4.0187 -4.0187 -3.8174 -3.8174 -3.7693 -3.7693 -3.7076 -3.7076 -3.6795 -3.6795 -3.1785 -3.1785 -2.9781 -2.9781 -2.7008 -2.7008 -2.5675 -2.5675 -2.4544 -2.4544 -2.3632 -2.3632 -2.0785 -2.0785 -2.0488 -2.0488 -2.0298 -2.0298 -1.9650 -1.9650 -1.5624 -1.5624 -1.4912 -1.4912 -1.2222 -1.2222 -1.0450 -1.0450 -0.6114 -0.6114 -0.5149 -0.5149 -0.3653 -0.3653 -0.2923 -0.2923 -0.2215 -0.2215 -0.0226 -0.0226 0.1386 0.1386 0.1475 0.1475 0.1919 0.1919 0.1924 0.1924 0.2766 0.2766 0.3383 0.3383 0.4083 0.4083 0.4532 0.4532 0.5890 0.5890 0.7065 0.7065 0.7777 0.7777 0.9294 0.9294 0.9621 0.9621 1.0325 1.0325 1.2944 1.2944 1.3200 1.3200 1.5571 1.5571 1.6429 1.6429 1.6890 1.6890 1.8015 1.8015 1.8477 1.8477 1.9714 1.9714 2.0846 2.0846 2.1935 2.1935 2.2827 2.2827 2.3214 2.3214 2.3310 2.3310 2.3642 2.3642 2.4025 2.4025 2.4767 2.4767 2.6029 2.6029 2.7186 2.7186 4.7171 4.7171 4.7619 4.7619 4.9615 4.9615 5.3581 5.3581 5.4510 5.4510 5.5270 5.5270 5.7173 5.7173 5.7603 5.7603 5.8288 5.8288 5.8656 5.8656 5.9866 5.9866 6.1676 6.1676 9.1984 9.1984 9.6020 9.6020 9.6728 9.6728 9.9226 9.9226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5722 0.2988 ( 19491 PWs) bands (ev): -15.0865 -15.0865 -15.0764 -15.0764 -15.0485 -15.0485 -15.0359 -15.0359 -12.8749 -12.8749 -12.8665 -12.8665 -12.8454 -12.8454 -12.8361 -12.8361 -11.4184 -11.4184 -11.3791 -11.3791 -10.9147 -10.9147 -10.8932 -10.8932 -10.8231 -10.8231 -10.8149 -10.8149 -10.7623 -10.7623 -10.7193 -10.7193 -9.1232 -9.1232 -9.0960 -9.0960 -8.8521 -8.8521 -8.8145 -8.8145 -4.0421 -4.0421 -4.0252 -4.0252 -3.8026 -3.8026 -3.7780 -3.7780 -3.7075 -3.7075 -3.6936 -3.6936 -3.1365 -3.1365 -3.0373 -3.0373 -2.6539 -2.6539 -2.5799 -2.5799 -2.4552 -2.4552 -2.4009 -2.4009 -2.0878 -2.0878 -2.0633 -2.0633 -1.9957 -1.9957 -1.9715 -1.9715 -1.5525 -1.5525 -1.5155 -1.5155 -1.1732 -1.1732 -1.0856 -1.0856 -0.5995 -0.5995 -0.5615 -0.5615 -0.2842 -0.2842 -0.2500 -0.2500 -0.1520 -0.1520 -0.0188 -0.0188 0.1061 0.1061 0.1275 0.1275 0.1891 0.1891 0.2324 0.2324 0.2842 0.2842 0.3156 0.3156 0.3898 0.3898 0.4691 0.4691 0.6067 0.6067 0.6553 0.6553 0.7594 0.7594 0.8989 0.8989 0.9355 0.9355 0.9638 0.9638 1.2768 1.2768 1.3074 1.3074 1.6122 1.6122 1.6524 1.6524 1.7108 1.7108 1.8247 1.8247 1.8724 1.8724 1.9140 1.9140 2.1329 2.1329 2.1884 2.1884 2.2545 2.2545 2.2654 2.2654 2.3517 2.3517 2.3586 2.3586 2.4276 2.4276 2.4758 2.4758 2.6381 2.6381 2.6964 2.6964 4.7471 4.7471 4.7879 4.7879 5.0147 5.0147 5.2357 5.2357 5.4766 5.4766 5.5125 5.5125 5.7674 5.7674 5.7861 5.7861 5.8588 5.8588 5.8722 5.8722 5.9864 5.9864 6.0636 6.0636 9.2754 9.2754 9.4717 9.4718 9.7571 9.7571 9.8825 9.8825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 19487 PWs) bands (ev): -15.1096 -15.1096 -15.0826 -15.0826 -15.0409 -15.0409 -15.0200 -15.0200 -12.9202 -12.9202 -12.8818 -12.8818 -12.8241 -12.8241 -12.8016 -12.8016 -11.4504 -11.4504 -11.4285 -11.4285 -10.8954 -10.8954 -10.8631 -10.8631 -10.8261 -10.8261 -10.7930 -10.7930 -10.7478 -10.7478 -10.7291 -10.7291 -9.1073 -9.1073 -9.0364 -9.0364 -8.8338 -8.8338 -8.7937 -8.7937 -4.0577 -4.0577 -4.0398 -4.0398 -3.7898 -3.7898 -3.7857 -3.7857 -3.6000 -3.6000 -3.5699 -3.5699 -3.0818 -3.0818 -2.9855 -2.9855 -2.7855 -2.7855 -2.7511 -2.7511 -2.4596 -2.4596 -2.3736 -2.3736 -2.2908 -2.2908 -2.1393 -2.1393 -2.0488 -2.0488 -2.0007 -2.0007 -1.4340 -1.4340 -1.3991 -1.3991 -1.1767 -1.1767 -1.1160 -1.1160 -0.7514 -0.7514 -0.6934 -0.6934 -0.4277 -0.4277 -0.3085 -0.3085 -0.1910 -0.1910 -0.1407 -0.1407 0.0581 0.0581 0.1225 0.1225 0.2178 0.2178 0.2360 0.2360 0.3441 0.3441 0.3737 0.3737 0.4135 0.4135 0.4658 0.4658 0.5205 0.5205 0.6187 0.6187 0.8286 0.8286 0.8783 0.8783 1.1140 1.1140 1.1502 1.1502 1.4476 1.4476 1.5184 1.5184 1.5422 1.5422 1.5657 1.5657 1.7173 1.7173 1.7533 1.7533 1.8490 1.8490 1.8763 1.8763 2.0555 2.0555 2.0868 2.0868 2.1923 2.1923 2.2130 2.2130 2.3498 2.3498 2.3909 2.3909 2.4497 2.4497 2.4922 2.4922 2.6177 2.6177 2.6572 2.6572 4.7314 4.7314 4.8398 4.8398 5.0696 5.0696 5.2230 5.2230 5.5688 5.5688 5.5750 5.5750 5.7064 5.7064 5.7909 5.7909 5.8991 5.8991 5.9325 5.9325 6.1307 6.1307 6.1523 6.1523 8.9687 8.9687 9.3315 9.3315 9.8070 9.8070 9.9004 9.9004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1965 ( 19481 PWs) bands (ev): -15.1030 -15.1030 -15.0895 -15.0895 -15.0357 -15.0357 -15.0253 -15.0253 -12.9050 -12.9050 -12.8826 -12.8826 -12.8276 -12.8276 -12.8131 -12.8131 -11.4423 -11.4423 -11.4313 -11.4313 -10.8903 -10.8903 -10.8584 -10.8584 -10.8435 -10.8435 -10.8048 -10.8048 -10.7545 -10.7545 -10.7099 -10.7099 -9.0874 -9.0874 -9.0518 -9.0518 -8.8246 -8.8246 -8.8042 -8.8042 -4.0532 -4.0532 -4.0441 -4.0441 -3.7990 -3.7990 -3.7903 -3.7903 -3.5914 -3.5914 -3.5753 -3.5753 -3.0493 -3.0493 -2.9967 -2.9967 -2.7768 -2.7768 -2.7588 -2.7588 -2.4703 -2.4703 -2.4263 -2.4263 -2.2336 -2.2336 -2.1314 -2.1314 -2.0669 -2.0669 -2.0102 -2.0102 -1.4322 -1.4322 -1.4062 -1.4062 -1.1487 -1.1487 -1.1186 -1.1186 -0.7344 -0.7344 -0.6967 -0.6967 -0.4157 -0.4157 -0.3111 -0.3111 -0.2521 -0.2521 -0.1602 -0.1602 0.0741 0.0741 0.1253 0.1253 0.2050 0.2050 0.2498 0.2498 0.3083 0.3083 0.3904 0.3904 0.4760 0.4760 0.5234 0.5234 0.5659 0.5659 0.6224 0.6224 0.7563 0.7563 0.8089 0.8089 1.1108 1.1108 1.1458 1.1458 1.4979 1.4979 1.5100 1.5100 1.5459 1.5459 1.5896 1.5896 1.7198 1.7198 1.7395 1.7395 1.8339 1.8339 1.8813 1.8813 2.0841 2.0841 2.1310 2.1310 2.1703 2.1703 2.2198 2.2198 2.3081 2.3081 2.3627 2.3627 2.4240 2.4240 2.4945 2.4945 2.6012 2.6012 2.6882 2.6882 4.7315 4.7315 4.7989 4.7989 5.1046 5.1046 5.1745 5.1745 5.5844 5.5844 5.6038 5.6038 5.7179 5.7179 5.7665 5.7665 5.9153 5.9153 5.9317 5.9317 6.1340 6.1340 6.1492 6.1492 9.0815 9.0815 9.2749 9.2749 9.8267 9.8267 9.8830 9.8830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861-0.0512 ( 19473 PWs) bands (ev): -15.1059 -15.1059 -15.0684 -15.0684 -15.0541 -15.0541 -15.0180 -15.0180 -12.9072 -12.9072 -12.8767 -12.8767 -12.8283 -12.8283 -12.8090 -12.8090 -11.4455 -11.4455 -11.4157 -11.4157 -10.9080 -10.9080 -10.8765 -10.8765 -10.8467 -10.8467 -10.8110 -10.8110 -10.7532 -10.7532 -10.7226 -10.7226 -9.1022 -9.1022 -9.0379 -9.0379 -8.8412 -8.8412 -8.7897 -8.7897 -4.0536 -4.0536 -4.0306 -4.0306 -3.7948 -3.7948 -3.7693 -3.7693 -3.6125 -3.6125 -3.5884 -3.5884 -3.1242 -3.1242 -3.0296 -3.0296 -2.6893 -2.6893 -2.6306 -2.6306 -2.4740 -2.4740 -2.3964 -2.3964 -2.3002 -2.3002 -2.1495 -2.1495 -1.9481 -1.9481 -1.9177 -1.9177 -1.4544 -1.4544 -1.4050 -1.4050 -1.2022 -1.2022 -1.1291 -1.1291 -0.7600 -0.7600 -0.6973 -0.6973 -0.3504 -0.3504 -0.3029 -0.3029 -0.2005 -0.2005 -0.0977 -0.0977 -0.0306 -0.0306 0.0721 0.0721 0.1304 0.1304 0.1963 0.1963 0.3124 0.3124 0.3705 0.3705 0.4182 0.4182 0.4900 0.4900 0.5465 0.5465 0.6334 0.6334 0.8544 0.8544 0.8762 0.8762 1.1038 1.1038 1.1575 1.1575 1.4362 1.4362 1.5193 1.5193 1.5636 1.5636 1.6141 1.6141 1.6943 1.6943 1.7461 1.7461 1.7705 1.7705 1.8427 1.8427 2.0174 2.0174 2.0711 2.0711 2.2435 2.2435 2.2818 2.2818 2.3279 2.3279 2.3868 2.3868 2.4132 2.4132 2.4673 2.4673 2.6452 2.6452 2.7121 2.7121 4.7668 4.7668 4.8407 4.8407 5.0392 5.0392 5.2003 5.2003 5.5456 5.5456 5.6003 5.6003 5.7738 5.7738 5.8315 5.8315 5.9217 5.9217 5.9395 5.9395 6.0938 6.0938 6.1393 6.1393 9.0817 9.0817 9.3097 9.3097 9.7840 9.7840 10.0496 10.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 0.1453 ( 19484 PWs) bands (ev): -15.1033 -15.1033 -15.0705 -15.0705 -15.0524 -15.0524 -15.0205 -15.0205 -12.8951 -12.8951 -12.8715 -12.8715 -12.8334 -12.8334 -12.8213 -12.8213 -11.4358 -11.4358 -11.4238 -11.4238 -10.9014 -10.9014 -10.8723 -10.8723 -10.8574 -10.8574 -10.8197 -10.8197 -10.7557 -10.7557 -10.7142 -10.7142 -9.0921 -9.0921 -9.0435 -9.0435 -8.8316 -8.8316 -8.8018 -8.8018 -4.0463 -4.0463 -4.0365 -4.0365 -3.7987 -3.7987 -3.7711 -3.7711 -3.6162 -3.6162 -3.5895 -3.5895 -3.0902 -3.0902 -3.0513 -3.0513 -2.7085 -2.7085 -2.6163 -2.6163 -2.5154 -2.5154 -2.3767 -2.3767 -2.2816 -2.2816 -2.1472 -2.1472 -1.9643 -1.9643 -1.9006 -1.9006 -1.4562 -1.4562 -1.4022 -1.4022 -1.1678 -1.1678 -1.1254 -1.1254 -0.7482 -0.7482 -0.7146 -0.7146 -0.4332 -0.4332 -0.3498 -0.3498 -0.2086 -0.2086 -0.0667 -0.0667 0.0012 0.0012 0.0572 0.0572 0.1329 0.1329 0.2558 0.2558 0.3474 0.3474 0.4137 0.4137 0.4551 0.4551 0.4839 0.4839 0.5810 0.5810 0.6104 0.6104 0.7485 0.7485 0.8181 0.8181 1.1118 1.1118 1.1513 1.1513 1.4667 1.4667 1.5156 1.5156 1.5656 1.5656 1.6356 1.6356 1.6705 1.6705 1.7093 1.7093 1.7955 1.7955 1.8782 1.8782 2.0223 2.0223 2.0918 2.0918 2.1987 2.1987 2.2880 2.2880 2.3331 2.3331 2.3923 2.3923 2.4180 2.4180 2.4493 2.4493 2.6402 2.6402 2.7168 2.7168 4.7691 4.7691 4.8764 4.8764 5.0467 5.0467 5.1493 5.1493 5.5466 5.5466 5.5525 5.5525 5.7699 5.7699 5.8433 5.8433 5.9378 5.9378 5.9603 5.9603 6.1053 6.1053 6.1257 6.1257 9.1560 9.1560 9.2966 9.2966 9.7778 9.7778 10.0613 10.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861-0.2477 ( 19482 PWs) bands (ev): -15.1024 -15.1024 -15.0714 -15.0714 -15.0527 -15.0527 -15.0202 -15.0202 -12.8901 -12.8901 -12.8745 -12.8745 -12.8364 -12.8364 -12.8206 -12.8206 -11.4378 -11.4378 -11.4188 -11.4188 -10.9062 -10.9062 -10.8729 -10.8729 -10.8585 -10.8585 -10.8186 -10.8186 -10.7551 -10.7551 -10.7130 -10.7130 -9.0848 -9.0848 -9.0498 -9.0498 -8.8372 -8.8372 -8.7963 -8.7963 -4.0495 -4.0495 -4.0338 -4.0338 -3.7990 -3.7990 -3.7739 -3.7739 -3.6087 -3.6087 -3.5958 -3.5958 -3.0975 -3.0975 -3.0359 -3.0359 -2.6992 -2.6992 -2.6236 -2.6236 -2.4915 -2.4915 -2.4127 -2.4127 -2.2751 -2.2751 -2.1519 -2.1519 -1.9636 -1.9636 -1.9052 -1.9052 -1.4518 -1.4518 -1.4088 -1.4088 -1.1785 -1.1785 -1.1239 -1.1239 -0.7630 -0.7630 -0.7079 -0.7079 -0.3973 -0.3973 -0.2748 -0.2748 -0.2036 -0.2036 -0.1289 -0.1289 -0.0515 -0.0515 0.0242 0.0242 0.1689 0.1689 0.2504 0.2504 0.3257 0.3257 0.3649 0.3649 0.4597 0.4597 0.5499 0.5499 0.5850 0.5850 0.6692 0.6692 0.7528 0.7528 0.8018 0.8018 1.1197 1.1197 1.1566 1.1566 1.4318 1.4318 1.5062 1.5062 1.5907 1.5907 1.6279 1.6279 1.6766 1.6766 1.7579 1.7579 1.8010 1.8010 1.8301 1.8301 2.0076 2.0076 2.1020 2.1020 2.2348 2.2348 2.2752 2.2752 2.3166 2.3166 2.3751 2.3751 2.4013 2.4013 2.4529 2.4529 2.6380 2.6380 2.7144 2.7144 4.7791 4.7791 4.8251 4.8251 5.0686 5.0686 5.1640 5.1640 5.5555 5.5555 5.5893 5.5893 5.7713 5.7713 5.8273 5.8273 5.9298 5.9298 5.9508 5.9508 6.1012 6.1012 6.1341 6.1341 9.1791 9.1791 9.2884 9.2884 9.7744 9.7744 10.0599 10.0599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5722 0.1023 ( 19498 PWs) bands (ev): -15.0905 -15.0905 -15.0839 -15.0839 -15.0371 -15.0371 -15.0280 -15.0280 -12.8825 -12.8825 -12.8819 -12.8819 -12.8265 -12.8265 -12.8237 -12.8237 -11.4397 -11.4397 -11.4020 -11.4020 -10.9200 -10.9200 -10.8896 -10.8896 -10.8680 -10.8680 -10.8338 -10.8338 -10.7562 -10.7562 -10.7160 -10.7160 -9.0895 -9.0895 -9.0507 -9.0507 -8.8404 -8.8404 -8.7899 -8.7899 -4.0469 -4.0469 -4.0225 -4.0225 -3.7778 -3.7778 -3.7736 -3.7736 -3.6239 -3.6239 -3.6123 -3.6123 -3.1540 -3.1540 -3.0588 -3.0588 -2.6642 -2.6642 -2.6034 -2.6034 -2.4630 -2.4630 -2.4076 -2.4076 -2.0579 -2.0579 -2.0146 -2.0146 -1.9654 -1.9654 -1.9430 -1.9430 -1.5041 -1.5041 -1.4628 -1.4628 -1.2400 -1.2400 -1.1545 -1.1545 -0.7522 -0.7522 -0.6885 -0.6885 -0.3312 -0.3312 -0.2815 -0.2815 -0.1624 -0.1624 -0.0809 -0.0809 -0.0334 -0.0334 0.0106 0.0106 0.0909 0.0909 0.1696 0.1696 0.3024 0.3024 0.3358 0.3358 0.4217 0.4217 0.5004 0.5004 0.5256 0.5256 0.6202 0.6202 0.8452 0.8452 0.8941 0.8941 1.1372 1.1372 1.2130 1.2130 1.3026 1.3026 1.3748 1.3748 1.5855 1.5855 1.6199 1.6199 1.6698 1.6698 1.7551 1.7551 1.7796 1.7796 1.8393 1.8393 2.1299 2.1299 2.1734 2.1734 2.2339 2.2339 2.2728 2.2728 2.3533 2.3533 2.3697 2.3697 2.4169 2.4169 2.4724 2.4724 2.6117 2.6117 2.6836 2.6836 4.8219 4.8219 4.8625 4.8625 4.9826 4.9826 5.1513 5.1513 5.5601 5.5601 5.6248 5.6248 5.8109 5.8109 5.8517 5.8517 5.9321 5.9321 5.9587 5.9587 6.0771 6.0771 6.1251 6.1251 9.1526 9.1526 9.3014 9.3014 10.0724 10.0724 10.1661 10.1661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5722 0.2988 ( 19479 PWs) bands (ev): -15.0875 -15.0875 -15.0840 -15.0840 -15.0366 -15.0366 -15.0318 -15.0318 -12.8701 -12.8701 -12.8659 -12.8659 -12.8417 -12.8417 -12.8370 -12.8370 -11.4301 -11.4301 -11.4112 -11.4112 -10.9159 -10.9159 -10.8885 -10.8885 -10.8696 -10.8696 -10.8420 -10.8420 -10.7538 -10.7538 -10.7148 -10.7148 -9.0779 -9.0779 -9.0581 -9.0581 -8.8293 -8.8293 -8.8037 -8.8037 -4.0410 -4.0410 -4.0285 -4.0285 -3.7799 -3.7799 -3.7760 -3.7760 -3.6229 -3.6229 -3.6160 -3.6160 -3.1233 -3.1233 -3.0745 -3.0745 -2.6853 -2.6853 -2.6237 -2.6237 -2.4613 -2.4613 -2.3778 -2.3778 -2.0503 -2.0503 -2.0033 -2.0033 -1.9811 -1.9811 -1.9530 -1.9530 -1.5033 -1.5033 -1.4716 -1.4716 -1.1994 -1.1994 -1.1394 -1.1394 -0.7337 -0.7337 -0.6892 -0.6892 -0.4567 -0.4567 -0.3696 -0.3696 -0.0817 -0.0817 -0.0326 -0.0326 -0.0157 -0.0157 0.0322 0.0322 0.0959 0.0959 0.1429 0.1429 0.3324 0.3324 0.3594 0.3594 0.4320 0.4320 0.5138 0.5138 0.5849 0.5849 0.6382 0.6382 0.7483 0.7483 0.8177 0.8177 1.1394 1.1394 1.1872 1.1872 1.3247 1.3247 1.3619 1.3619 1.6028 1.6028 1.6144 1.6144 1.6846 1.6846 1.7636 1.7636 1.7905 1.7905 1.8673 1.8673 2.0958 2.0958 2.1513 2.1513 2.2626 2.2626 2.2986 2.2986 2.3528 2.3528 2.3810 2.3810 2.4085 2.4085 2.4525 2.4525 2.6165 2.6165 2.6598 2.6598 4.8396 4.8396 4.8636 4.8636 5.0300 5.0300 5.1257 5.1257 5.5195 5.5195 5.5715 5.5715 5.8156 5.8156 5.8356 5.8356 5.9610 5.9610 5.9930 5.9930 6.0795 6.0795 6.1220 6.1220 9.2215 9.2215 9.3010 9.3010 10.0986 10.0986 10.1477 10.1477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9439 ev ! total energy = -768.22091068 Ry Harris-Foulkes estimate = -768.22091069 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.40346492 Ry hartree contribution = 164.39318971 Ry xc contribution = -240.56752344 Ry ewald contribution = -505.64311204 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PtxSCl4x2.save init_run : 17.42s CPU 12.78s WALL ( 1 calls) electrons : 469.31s CPU 353.20s WALL ( 1 calls) Called by init_run: wfcinit : 11.59s CPU 8.44s WALL ( 1 calls) potinit : 0.87s CPU 0.82s WALL ( 1 calls) Called by electrons: c_bands : 335.58s CPU 277.70s WALL ( 11 calls) sum_band : 111.10s CPU 60.07s WALL ( 11 calls) v_of_rho : 0.80s CPU 0.40s WALL ( 12 calls) v_h : 0.07s CPU 0.03s WALL ( 12 calls) v_xc : 0.72s CPU 0.36s WALL ( 12 calls) newd : 22.38s CPU 15.21s WALL ( 12 calls) mix_rho : 0.50s CPU 0.26s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.80s CPU 1.46s WALL ( 322 calls) cegterg : 298.94s CPU 258.80s WALL ( 154 calls) Called by sum_band: sum_band:bec : 14.14s CPU 7.16s WALL ( 154 calls) addusdens : 16.76s CPU 11.21s WALL ( 11 calls) Called by *egterg: h_psi : 187.20s CPU 146.51s WALL ( 683 calls) s_psi : 31.06s CPU 30.82s WALL ( 683 calls) g_psi : 0.36s CPU 0.43s WALL ( 515 calls) cdiaghg : 45.04s CPU 45.92s WALL ( 669 calls) cegterg:over : 15.33s CPU 15.12s WALL ( 515 calls) cegterg:upda : 12.52s CPU 12.52s WALL ( 515 calls) cegterg:last : 4.75s CPU 4.73s WALL ( 154 calls) cdiaghg:chol : 2.82s CPU 3.08s WALL ( 669 calls) cdiaghg:inve : 2.15s CPU 2.25s WALL ( 669 calls) cdiaghg:para : 4.28s CPU 4.35s WALL ( 1338 calls) Called by h_psi: h_psi:vloc : 133.54s CPU 93.16s WALL ( 683 calls) h_psi:vnl : 52.08s CPU 52.10s WALL ( 683 calls) add_vuspsi : 26.87s CPU 26.99s WALL ( 683 calls) General routines calbec : 50.82s CPU 38.14s WALL ( 837 calls) fft : 2.85s CPU 1.48s WALL ( 356 calls) ffts : 0.14s CPU 0.08s WALL ( 92 calls) fftw : 160.66s CPU 104.49s WALL ( 383992 calls) interpolate : 0.60s CPU 0.31s WALL ( 92 calls) Parallel routines fft_scatter : 59.27s CPU 43.39s WALL ( 384440 calls) PWSCF : 8m16.63s CPU 6m19.88s WALL This run was terminated on: 19:29: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=