Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:49 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), running on 72 processors 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 89 66 18 5335 3374 498 Max 90 67 19 5342 3407 505 Sum 6475 4799 1341 384487 244051 36057 bravais-lattice index = 14 lattice parameter (alat) = 15.2939 a.u. unit-cell volume = 2525.6513 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 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)= 15.293922 celldm(2)= 1.000000 celldm(3)= 0.878503 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.595086 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.595086 0.803662 0.000000 ) a(3) = ( 0.000000 0.000000 0.878503 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.740469 -0.000000 ) b(2) = ( 0.000000 1.244304 -0.000000 ) b(3) = ( 0.000000 0.000000 1.138299 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4392517 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4392517 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2845749), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5691497), wk = 0.0156250 k( 4) = ( 0.0000000 0.3110761 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3110761 0.2845749), wk = 0.0625000 k( 6) = ( 0.0000000 0.3110761 -0.5691497), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6221522 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6221522 0.2845749), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6221522 -0.5691497), wk = 0.0156250 k( 10) = ( 0.2500000 0.1851171 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1851171 0.2845749), wk = 0.0625000 k( 12) = ( 0.2500000 0.1851171 -0.5691497), wk = 0.0312500 k( 13) = ( 0.2500000 0.4961932 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4961932 0.2845749), wk = 0.0625000 k( 15) = ( 0.2500000 0.4961932 -0.5691497), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4370351 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4370351 0.2845749), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4370351 -0.5691497), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1259590 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1259590 0.2845749), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1259590 -0.5691497), wk = 0.0312500 k( 22) = ( -0.5000000 -0.3702343 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.3702343 0.2845749), wk = 0.0312500 k( 24) = ( -0.5000000 -0.3702343 -0.5691497), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0591581 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0591581 0.2845749), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0591581 -0.5691497), wk = 0.0312500 k( 28) = ( -0.5000000 -0.9923865 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.9923865 0.2845749), wk = 0.0312500 k( 30) = ( -0.5000000 -0.9923865 -0.5691497), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 384487 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 244051 G-vectors FFT dimensions: ( 90, 90, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 912, 92) NL pseudopotentials 3.15 Mb ( 456, 452) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5340) G-vector shells 0.02 Mb ( 2715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.12 Mb ( 912, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 1.27 Mb ( 452, 2, 92) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 75.84456, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 165.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 75.8 secs total energy = -367.86857794 Ry Harris-Foulkes estimate = -368.22736490 Ry estimated scf accuracy < 0.52985491 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 5.7 total cpu time spent up to now is 115.9 secs total energy = -367.88472728 Ry Harris-Foulkes estimate = -368.08984191 Ry estimated scf accuracy < 0.34804119 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 4.2 total cpu time spent up to now is 149.8 secs total energy = -367.96229359 Ry Harris-Foulkes estimate = -368.10441840 Ry estimated scf accuracy < 0.43165488 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 177.2 secs total energy = -368.02238806 Ry Harris-Foulkes estimate = -368.02460392 Ry estimated scf accuracy < 0.00577239 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 7.9 total cpu time spent up to now is 223.9 secs total energy = -368.02543119 Ry Harris-Foulkes estimate = -368.02547060 Ry estimated scf accuracy < 0.00026062 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 3.0 total cpu time spent up to now is 258.6 secs total energy = -368.02549904 Ry Harris-Foulkes estimate = -368.02552455 Ry estimated scf accuracy < 0.00006040 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 292.2 secs total energy = -368.02551712 Ry Harris-Foulkes estimate = -368.02551901 Ry estimated scf accuracy < 0.00000560 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-09, avg # of iterations = 3.9 total cpu time spent up to now is 328.5 secs total energy = -368.02551970 Ry Harris-Foulkes estimate = -368.02551982 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 363.0 secs total energy = -368.02552006 Ry Harris-Foulkes estimate = -368.02552001 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 4.1 total cpu time spent up to now is 405.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30507 PWs) bands (ev): -14.6260 -14.6260 -14.5646 -14.5646 -14.1063 -14.1063 -14.0945 -14.0945 -4.2183 -4.2183 -3.7466 -3.7466 -3.5144 -3.5144 -3.3543 -3.3543 -3.1720 -3.1720 -2.8943 -2.8943 -2.2198 -2.2198 -2.1515 -2.1515 -2.1302 -2.1302 -1.8279 -1.8279 -1.8191 -1.8191 -1.6903 -1.6903 -1.5792 -1.5792 -1.4926 -1.4926 -0.6819 -0.6819 -0.4606 -0.4606 2.2798 2.2798 2.4706 2.4706 3.0107 3.0107 3.2144 3.2144 3.7566 3.7566 3.9317 3.9317 4.0324 4.0324 4.4898 4.4898 4.6514 4.6514 4.7160 4.7160 4.8960 4.8960 5.1109 5.1109 5.1870 5.1870 5.4092 5.4092 5.6544 5.6544 5.8515 5.8515 6.2899 6.2899 6.3472 6.3472 7.4517 7.4517 8.1461 8.1461 8.4267 8.4267 8.4301 8.4301 8.5186 8.5186 9.6030 9.6030 9.9187 9.9187 10.0389 10.0389 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 0.0000 0.0000 0.0000 0.0000 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 0.2846 ( 30564 PWs) bands (ev): -14.6169 -14.6169 -14.5735 -14.5735 -14.1045 -14.1045 -14.0961 -14.0961 -4.1791 -4.1791 -3.8728 -3.8728 -3.4878 -3.4878 -3.3981 -3.3981 -3.0892 -3.0892 -2.9082 -2.9082 -2.2188 -2.2188 -2.1878 -2.1878 -2.0617 -2.0617 -1.8219 -1.8219 -1.8056 -1.8056 -1.6492 -1.6492 -1.6058 -1.6058 -1.4860 -1.4860 -0.6668 -0.6668 -0.5175 -0.5175 2.4129 2.4129 2.5958 2.5958 3.1495 3.1495 3.3180 3.3180 3.6111 3.6111 3.8114 3.8114 3.8439 3.8439 4.1294 4.1294 4.4760 4.4760 4.6920 4.6920 4.9328 4.9328 5.1743 5.1743 5.3338 5.3338 5.3817 5.3817 5.7737 5.7737 6.0737 6.0737 6.1640 6.1640 6.4385 6.4385 7.7624 7.7624 8.1036 8.1036 8.2973 8.2973 8.9425 8.9425 9.0185 9.0185 9.3386 9.3386 9.4603 9.4604 9.9660 9.9660 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5691 ( 30466 PWs) bands (ev): -14.5951 -14.5951 -14.5951 -14.5951 -14.1003 -14.1003 -14.1003 -14.1003 -4.0595 -4.0595 -4.0595 -4.0595 -3.4502 -3.4502 -3.4502 -3.4502 -2.9765 -2.9765 -2.9765 -2.9765 -2.2215 -2.2215 -2.2215 -2.2215 -1.8991 -1.8991 -1.8991 -1.8991 -1.7458 -1.7458 -1.7458 -1.7458 -1.5150 -1.5150 -1.5150 -1.5150 -0.6118 -0.6118 -0.6118 -0.6118 2.7219 2.7219 2.7219 2.7219 3.2951 3.2951 3.2951 3.2951 3.5523 3.5523 3.5523 3.5523 3.7181 3.7181 3.7181 3.7181 4.5062 4.5062 4.5062 4.5062 5.2434 5.2434 5.2434 5.2434 5.3301 5.3301 5.3301 5.3301 5.8388 5.8388 5.8388 5.8388 6.4606 6.4606 6.4606 6.4606 8.1619 8.1619 8.1619 8.1619 8.8345 8.8345 8.8345 8.8345 9.3216 9.3216 9.3216 9.3216 9.4927 9.4927 9.4927 9.4928 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 0.0000 0.0000 0.0000 0.0000 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 0.3111-0.0000 ( 30498 PWs) bands (ev): -14.6218 -14.6218 -14.5628 -14.5628 -14.1080 -14.1080 -14.0996 -14.0996 -4.2684 -4.2684 -3.6798 -3.6798 -3.5184 -3.5184 -3.3685 -3.3685 -3.1334 -3.1334 -2.9285 -2.9285 -2.2607 -2.2607 -2.1948 -2.1948 -2.1034 -2.1034 -1.9322 -1.9322 -1.7021 -1.7021 -1.6493 -1.6493 -1.4709 -1.4709 -1.4280 -1.4280 -0.8016 -0.8016 -0.5594 -0.5594 2.2887 2.2887 2.4864 2.4864 3.1057 3.1057 3.2312 3.2312 3.6747 3.6747 4.0275 4.0275 4.1775 4.1775 4.4649 4.4649 4.6354 4.6354 4.6943 4.6943 4.8524 4.8524 5.1238 5.1238 5.1604 5.1604 5.4096 5.4096 5.7323 5.7323 5.9609 5.9609 6.2607 6.2607 6.2881 6.2881 7.5530 7.5530 7.7820 7.7820 8.3596 8.3596 8.5632 8.5632 8.7720 8.7720 8.9441 8.9441 9.7208 9.7208 9.8148 9.8148 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 0.0000 0.0000 0.0000 0.0000 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 0.3111 0.2846 ( 30526 PWs) bands (ev): -14.6131 -14.6131 -14.5714 -14.5714 -14.1068 -14.1068 -14.1008 -14.1008 -4.2116 -4.2116 -3.8207 -3.8207 -3.5016 -3.5016 -3.4105 -3.4105 -3.0826 -3.0826 -2.9354 -2.9354 -2.2710 -2.2710 -2.2286 -2.2286 -2.0307 -2.0307 -1.9067 -1.9067 -1.7050 -1.7050 -1.6090 -1.6090 -1.4629 -1.4629 -1.4169 -1.4169 -0.7751 -0.7751 -0.6020 -0.6020 2.3948 2.3948 2.6334 2.6334 3.1840 3.1840 3.3182 3.3182 3.6366 3.6366 3.8336 3.8336 3.9285 3.9285 4.1257 4.1257 4.4579 4.4579 4.6877 4.6877 4.9853 4.9853 5.1580 5.1580 5.2871 5.2871 5.4281 5.4281 5.8325 5.8325 6.0598 6.0598 6.1764 6.1764 6.3764 6.3764 7.6526 7.6526 7.8607 7.8607 8.4810 8.4810 8.5792 8.5792 9.0551 9.0551 9.2388 9.2388 9.4284 9.4284 9.6747 9.6747 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 0.0000 0.0000 0.0000 0.0000 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 0.3111-0.5691 ( 30520 PWs) bands (ev): -14.5922 -14.5922 -14.5921 -14.5921 -14.1038 -14.1038 -14.1038 -14.1038 -4.0533 -4.0533 -4.0441 -4.0441 -3.4867 -3.4867 -3.4524 -3.4524 -3.0112 -3.0112 -2.9805 -2.9805 -2.2856 -2.2856 -2.2466 -2.2466 -1.9268 -1.9268 -1.9054 -1.9054 -1.7267 -1.7267 -1.5741 -1.5741 -1.4550 -1.4550 -1.4013 -1.4013 -0.7160 -0.7160 -0.6773 -0.6773 2.6882 2.6882 2.7227 2.7227 3.2991 3.2991 3.3530 3.3530 3.5565 3.5565 3.5938 3.5938 3.7268 3.7268 3.7925 3.7925 4.4781 4.4781 4.4885 4.4885 5.1537 5.1537 5.1919 5.1919 5.4452 5.4452 5.4520 5.4520 5.8433 5.8433 5.8893 5.8893 6.3150 6.3150 6.4206 6.4206 7.8148 7.8148 7.8420 7.8420 8.8358 8.8358 8.9028 8.9028 9.0467 9.0467 9.1180 9.1180 9.5131 9.5131 9.5572 9.5572 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6222 0.0000 ( 30470 PWs) bands (ev): -14.6176 -14.6176 -14.5611 -14.5611 -14.1084 -14.1084 -14.1063 -14.1063 -4.3260 -4.3260 -3.6409 -3.6409 -3.4748 -3.4748 -3.3893 -3.3893 -3.0137 -3.0137 -3.0131 -3.0131 -2.2422 -2.2422 -2.2100 -2.2100 -2.0630 -2.0630 -1.8660 -1.8660 -1.7670 -1.7670 -1.6473 -1.6473 -1.5585 -1.5585 -1.5234 -1.5234 -0.7665 -0.7665 -0.4972 -0.4972 2.2553 2.2553 2.5038 2.5038 3.1821 3.1821 3.2790 3.2790 3.6191 3.6191 4.0763 4.0763 4.3574 4.3574 4.4376 4.4376 4.6593 4.6593 4.6622 4.6622 4.8689 4.8689 5.1038 5.1038 5.1436 5.1436 5.4282 5.4282 5.8005 5.8005 6.1075 6.1075 6.1630 6.1630 6.2432 6.2432 7.2853 7.2853 7.4957 7.4957 7.6268 7.6268 8.9798 8.9798 9.0365 9.0365 9.1320 9.1320 9.5311 9.5311 9.5427 9.5428 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6222 0.2846 ( 30520 PWs) bands (ev): -14.6093 -14.6093 -14.5693 -14.5693 -14.1081 -14.1081 -14.1066 -14.1066 -4.2555 -4.2555 -3.7861 -3.7861 -3.4913 -3.4913 -3.4105 -3.4105 -3.0410 -3.0410 -2.9640 -2.9640 -2.2760 -2.2760 -2.2105 -2.2105 -2.0020 -2.0020 -1.8730 -1.8730 -1.7182 -1.7182 -1.6382 -1.6382 -1.5322 -1.5322 -1.4916 -1.4916 -0.7239 -0.7239 -0.5279 -0.5279 2.3741 2.3741 2.6461 2.6461 3.2481 3.2481 3.2961 3.2961 3.6348 3.6348 3.8615 3.8615 4.0055 4.0055 4.1422 4.1422 4.4422 4.4422 4.6977 4.6977 5.0372 5.0372 5.1639 5.1639 5.2546 5.2546 5.4712 5.4712 5.9182 5.9182 6.0405 6.0405 6.1978 6.1978 6.2752 6.2752 7.2973 7.2973 7.6703 7.6703 7.8223 7.8223 8.7042 8.7042 8.8749 8.8749 9.2321 9.2321 9.3652 9.3652 9.6775 9.6775 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6222-0.5691 ( 30536 PWs) bands (ev): -14.5891 -14.5891 -14.5891 -14.5891 -14.1073 -14.1073 -14.1073 -14.1073 -4.0554 -4.0554 -4.0554 -4.0554 -3.4680 -3.4680 -3.4680 -3.4680 -2.9947 -2.9947 -2.9947 -2.9947 -2.2630 -2.2630 -2.2630 -2.2630 -1.8978 -1.8978 -1.8978 -1.8978 -1.6654 -1.6654 -1.6654 -1.6654 -1.4799 -1.4799 -1.4799 -1.4799 -0.6199 -0.6199 -0.6199 -0.6199 2.6975 2.6975 2.6975 2.6975 3.3464 3.3464 3.3464 3.3464 3.5793 3.5793 3.5793 3.5793 3.8075 3.8075 3.8075 3.8075 4.4494 4.4494 4.4494 4.4494 5.1172 5.1172 5.1172 5.1172 5.5759 5.5759 5.5759 5.5759 5.8821 5.8821 5.8821 5.8821 6.3168 6.3168 6.3168 6.3168 7.4080 7.4080 7.4080 7.4080 8.6168 8.6168 8.6168 8.6168 8.9156 8.9156 8.9156 8.9156 9.5546 9.5546 9.5546 9.5546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1851-0.0000 ( 30498 PWs) bands (ev): -14.6218 -14.6218 -14.5628 -14.5628 -14.1080 -14.1080 -14.0996 -14.0996 -4.2684 -4.2684 -3.6798 -3.6798 -3.5184 -3.5184 -3.3685 -3.3685 -3.1334 -3.1334 -2.9285 -2.9285 -2.2607 -2.2607 -2.1948 -2.1948 -2.1034 -2.1034 -1.9322 -1.9322 -1.7021 -1.7021 -1.6493 -1.6493 -1.4709 -1.4709 -1.4280 -1.4280 -0.8016 -0.8016 -0.5594 -0.5594 2.2887 2.2887 2.4864 2.4864 3.1057 3.1057 3.2312 3.2312 3.6747 3.6747 4.0275 4.0275 4.1775 4.1775 4.4649 4.4649 4.6354 4.6354 4.6943 4.6943 4.8524 4.8524 5.1238 5.1238 5.1604 5.1604 5.4096 5.4096 5.7323 5.7323 5.9609 5.9609 6.2607 6.2607 6.2881 6.2881 7.5530 7.5530 7.7820 7.7820 8.3596 8.3596 8.5632 8.5632 8.7720 8.7720 8.9441 8.9441 9.7208 9.7208 9.8148 9.8148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1851 0.2846 ( 30526 PWs) bands (ev): -14.6131 -14.6131 -14.5714 -14.5714 -14.1068 -14.1068 -14.1008 -14.1008 -4.2116 -4.2116 -3.8207 -3.8207 -3.5016 -3.5016 -3.4105 -3.4105 -3.0826 -3.0826 -2.9354 -2.9354 -2.2710 -2.2710 -2.2286 -2.2286 -2.0307 -2.0307 -1.9067 -1.9067 -1.7050 -1.7050 -1.6090 -1.6090 -1.4629 -1.4629 -1.4169 -1.4169 -0.7752 -0.7752 -0.6020 -0.6020 2.3948 2.3948 2.6334 2.6334 3.1840 3.1840 3.3182 3.3182 3.6366 3.6366 3.8336 3.8336 3.9285 3.9285 4.1257 4.1257 4.4579 4.4579 4.6877 4.6877 4.9853 4.9853 5.1580 5.1580 5.2871 5.2871 5.4281 5.4281 5.8325 5.8325 6.0598 6.0598 6.1764 6.1764 6.3764 6.3764 7.6526 7.6526 7.8607 7.8607 8.4810 8.4810 8.5792 8.5792 9.0551 9.0551 9.2388 9.2388 9.4284 9.4284 9.6747 9.6747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1851-0.5691 ( 30520 PWs) bands (ev): -14.5922 -14.5922 -14.5921 -14.5921 -14.1038 -14.1038 -14.1038 -14.1038 -4.0533 -4.0533 -4.0441 -4.0441 -3.4867 -3.4867 -3.4524 -3.4524 -3.0112 -3.0112 -2.9805 -2.9805 -2.2856 -2.2856 -2.2466 -2.2466 -1.9268 -1.9268 -1.9054 -1.9054 -1.7267 -1.7267 -1.5741 -1.5741 -1.4550 -1.4550 -1.4013 -1.4013 -0.7160 -0.7160 -0.6773 -0.6773 2.6882 2.6882 2.7227 2.7227 3.2991 3.2991 3.3530 3.3530 3.5565 3.5565 3.5938 3.5938 3.7268 3.7268 3.7925 3.7925 4.4781 4.4781 4.4885 4.4885 5.1537 5.1537 5.1919 5.1919 5.4452 5.4452 5.4520 5.4520 5.8433 5.8433 5.8893 5.8893 6.3150 6.3150 6.4206 6.4206 7.8148 7.8148 7.8420 7.8420 8.8358 8.8358 8.9028 8.9028 9.0467 9.0467 9.1180 9.1180 9.5131 9.5131 9.5572 9.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4962-0.0000 ( 30530 PWs) bands (ev): -14.6176 -14.6176 -14.5611 -14.5611 -14.1083 -14.1083 -14.1064 -14.1064 -4.3273 -4.3273 -3.6303 -3.6303 -3.5024 -3.5024 -3.3624 -3.3624 -3.0290 -3.0290 -3.0052 -3.0052 -2.2807 -2.2807 -2.1531 -2.1531 -2.0591 -2.0591 -1.9363 -1.9363 -1.7435 -1.7435 -1.6168 -1.6168 -1.5565 -1.5565 -1.5323 -1.5323 -0.7450 -0.7450 -0.5211 -0.5211 2.2563 2.2563 2.5064 2.5064 3.1827 3.1827 3.2829 3.2829 3.6386 3.6386 4.0620 4.0620 4.3019 4.3019 4.4837 4.4837 4.6517 4.6517 4.6899 4.6899 4.8772 4.8772 5.0759 5.0759 5.1279 5.1279 5.4257 5.4257 5.7992 5.7992 6.0805 6.0805 6.1880 6.1880 6.2445 6.2445 7.2579 7.2579 7.4989 7.4989 7.6532 7.6532 8.7273 8.7273 8.9007 8.9007 9.3126 9.3126 9.5995 9.5995 9.9016 9.9016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4962 0.2846 ( 30492 PWs) bands (ev): -14.6093 -14.6093 -14.5693 -14.5693 -14.1080 -14.1080 -14.1067 -14.1067 -4.2571 -4.2571 -3.7840 -3.7840 -3.5008 -3.5008 -3.3942 -3.3942 -3.0429 -3.0429 -2.9684 -2.9684 -2.2918 -2.2918 -2.1942 -2.1942 -1.9900 -1.9900 -1.9140 -1.9140 -1.7125 -1.7125 -1.6029 -1.6029 -1.5306 -1.5306 -1.5068 -1.5068 -0.7094 -0.7094 -0.5430 -0.5430 2.3722 2.3722 2.6483 2.6483 3.2508 3.2508 3.2992 3.2992 3.6535 3.6535 3.8629 3.8629 4.0084 4.0084 4.1128 4.1128 4.4488 4.4488 4.6758 4.6758 5.0538 5.0538 5.1372 5.1372 5.2650 5.2650 5.4718 5.4718 5.9347 5.9347 6.0726 6.0726 6.1918 6.1918 6.2846 6.2846 7.2013 7.2013 7.6808 7.6808 7.7534 7.7534 8.4433 8.4433 9.1384 9.1384 9.4925 9.4925 9.5492 9.5492 9.7881 9.7881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4962-0.5691 ( 30510 PWs) bands (ev): -14.5891 -14.5891 -14.5891 -14.5891 -14.1073 -14.1073 -14.1073 -14.1073 -4.0627 -4.0627 -4.0513 -4.0513 -3.4838 -3.4838 -3.4387 -3.4387 -3.0110 -3.0110 -2.9882 -2.9882 -2.2947 -2.2947 -2.2320 -2.2320 -1.9061 -1.9061 -1.9033 -1.9033 -1.6916 -1.6916 -1.6170 -1.6170 -1.4931 -1.4931 -1.4738 -1.4738 -0.6212 -0.6212 -0.6191 -0.6191 2.6727 2.6727 2.7221 2.7221 3.3297 3.3297 3.3732 3.3732 3.5703 3.5703 3.5842 3.5842 3.8036 3.8036 3.8123 3.8123 4.4070 4.4070 4.4715 4.4715 5.0638 5.0638 5.1693 5.1693 5.5551 5.5551 5.6097 5.6097 5.9042 5.9042 5.9501 5.9501 6.2646 6.2646 6.3049 6.3049 7.3530 7.3530 7.3732 7.3732 8.4588 8.4588 8.5194 8.5194 8.8980 8.8980 8.9322 8.9322 9.7750 9.7750 9.7994 9.7994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4370 0.0000 ( 30517 PWs) bands (ev): -14.6191 -14.6191 -14.5652 -14.5652 -14.1068 -14.1068 -14.1013 -14.1013 -4.3532 -4.3532 -3.7056 -3.7056 -3.5071 -3.5071 -3.3031 -3.3031 -3.1065 -3.1065 -2.9189 -2.9189 -2.2147 -2.2147 -2.1507 -2.1507 -2.0765 -2.0765 -1.9699 -1.9699 -1.7335 -1.7335 -1.6177 -1.6177 -1.5134 -1.5134 -1.4431 -1.4431 -0.8544 -0.8544 -0.3944 -0.3944 2.2700 2.2700 2.4562 2.4562 3.1070 3.1070 3.2455 3.2455 3.6014 3.6014 4.0298 4.0298 4.1472 4.1472 4.4403 4.4403 4.4972 4.4972 4.7158 4.7158 4.8645 4.8645 4.9506 4.9506 5.1535 5.1535 5.4180 5.4180 5.5594 5.5594 5.9012 5.9012 5.9616 5.9616 6.2405 6.2405 7.5790 7.5790 7.9385 7.9385 8.3304 8.3304 8.7644 8.7644 9.1829 9.1829 9.4777 9.4777 9.5733 9.5733 9.8954 9.8954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4370 0.2846 ( 30520 PWs) bands (ev): -14.6110 -14.6110 -14.5729 -14.5729 -14.1061 -14.1061 -14.1021 -14.1021 -4.2953 -4.2953 -3.8601 -3.8601 -3.4911 -3.4911 -3.3512 -3.3512 -3.0554 -3.0554 -2.8966 -2.8966 -2.2395 -2.2395 -2.1611 -2.1611 -2.0385 -2.0385 -1.9346 -1.9346 -1.7351 -1.7351 -1.5947 -1.5947 -1.4803 -1.4803 -1.4276 -1.4276 -0.8005 -0.8005 -0.4701 -0.4701 2.3193 2.3193 2.5803 2.5803 3.1889 3.1889 3.3221 3.3221 3.6061 3.6061 3.8243 3.8243 3.9116 3.9116 4.0779 4.0779 4.4431 4.4431 4.6705 4.6705 4.9291 4.9291 5.0392 5.0392 5.2452 5.2452 5.4928 5.4928 5.7407 5.7407 6.0138 6.0138 6.1606 6.1606 6.2357 6.2357 7.4304 7.4304 7.8997 7.8997 8.2892 8.2892 8.8136 8.8136 8.8694 8.8694 9.3307 9.3307 9.7454 9.7454 9.8852 9.8853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4370-0.5691 ( 30516 PWs) bands (ev): -14.5918 -14.5918 -14.5918 -14.5918 -14.1041 -14.1041 -14.1041 -14.1041 -4.1273 -4.1273 -4.1108 -4.1108 -3.4741 -3.4741 -3.3885 -3.3885 -2.9942 -2.9942 -2.9098 -2.9098 -2.2626 -2.2626 -2.1665 -2.1665 -1.9888 -1.9888 -1.9340 -1.9340 -1.7076 -1.7076 -1.5847 -1.5847 -1.4443 -1.4443 -1.4190 -1.4190 -0.6684 -0.6684 -0.6237 -0.6237 2.5813 2.5813 2.5854 2.5854 3.3273 3.3273 3.3299 3.3299 3.5578 3.5578 3.5882 3.5882 3.7515 3.7515 3.7882 3.7882 4.4238 4.4238 4.5050 4.5050 5.0214 5.0214 5.0976 5.0976 5.4305 5.4305 5.4851 5.4851 5.9152 5.9152 5.9832 5.9832 6.3369 6.3369 6.3678 6.3678 7.5106 7.5106 7.5185 7.5185 8.4518 8.4518 8.5333 8.5333 9.1277 9.1277 9.1471 9.1471 9.6904 9.6904 9.7050 9.7050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1260-0.0000 ( 30517 PWs) bands (ev): -14.6233 -14.6233 -14.5668 -14.5668 -14.1055 -14.1055 -14.0956 -14.0956 -4.2950 -4.2950 -3.7360 -3.7360 -3.5154 -3.5154 -3.3957 -3.3957 -3.0921 -3.0921 -2.9086 -2.9086 -2.2166 -2.2166 -2.1602 -2.1602 -2.1057 -2.1057 -1.8510 -1.8510 -1.7135 -1.7135 -1.6121 -1.6121 -1.5197 -1.5197 -1.4794 -1.4794 -0.8477 -0.8477 -0.4012 -0.4012 2.2945 2.2945 2.4278 2.4278 2.9838 2.9838 3.2302 3.2302 3.7060 3.7060 3.8188 3.8188 4.0877 4.0877 4.4916 4.4916 4.5360 4.5360 4.7316 4.7316 4.8180 4.8180 5.0251 5.0251 5.1578 5.1578 5.3924 5.3924 5.4896 5.4896 5.8172 5.8172 6.1446 6.1446 6.2610 6.2610 7.8867 7.8867 8.1524 8.1524 8.5056 8.5056 8.6787 8.6787 8.8126 8.8126 9.6232 9.6232 9.9107 9.9107 9.9674 9.9674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1260 0.2846 ( 30527 PWs) bands (ev): -14.6149 -14.6149 -14.5749 -14.5749 -14.1041 -14.1041 -14.0971 -14.0971 -4.2515 -4.2515 -3.8818 -3.8818 -3.4907 -3.4907 -3.4206 -3.4206 -3.0336 -3.0336 -2.8939 -2.8939 -2.2293 -2.2293 -2.1712 -2.1712 -2.0620 -2.0620 -1.8458 -1.8458 -1.6799 -1.6799 -1.6004 -1.6004 -1.5069 -1.5069 -1.4793 -1.4793 -0.8068 -0.8068 -0.4966 -0.4966 2.3237 2.3237 2.5646 2.5646 3.1250 3.1250 3.3294 3.3294 3.5941 3.5941 3.7805 3.7805 3.8340 3.8340 4.0970 4.0970 4.4656 4.4656 4.6784 4.6784 4.8786 4.8786 5.0920 5.0920 5.2647 5.2647 5.4590 5.4590 5.7139 5.7139 5.9970 5.9970 6.1701 6.1701 6.3599 6.3599 7.7296 7.7296 8.2210 8.2210 8.2415 8.2415 8.7712 8.7712 9.3494 9.3494 9.5723 9.5723 9.6711 9.6711 9.7434 9.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1260-0.5691 ( 30526 PWs) bands (ev): -14.5948 -14.5948 -14.5948 -14.5948 -14.1006 -14.1006 -14.1006 -14.1006 -4.1088 -4.1088 -4.1088 -4.1088 -3.4555 -3.4555 -3.4555 -3.4555 -2.9372 -2.9372 -2.9372 -2.9372 -2.2187 -2.2187 -2.2187 -2.2187 -1.9294 -1.9294 -1.9294 -1.9294 -1.6056 -1.6056 -1.6056 -1.6056 -1.4925 -1.4925 -1.4925 -1.4925 -0.6779 -0.6779 -0.6779 -0.6779 2.5771 2.5771 2.5771 2.5771 3.3086 3.3086 3.3086 3.3086 3.5591 3.5591 3.5591 3.5591 3.7356 3.7356 3.7356 3.7356 4.5011 4.5011 4.5011 4.5011 5.0789 5.0789 5.0789 5.0789 5.4185 5.4185 5.4185 5.4185 5.9060 5.9060 5.9060 5.9060 6.4629 6.4629 6.4629 6.4629 7.8678 7.8678 7.8678 7.8678 8.4577 8.4577 8.4577 8.4577 9.3892 9.3892 9.3892 9.3892 9.8360 9.8360 9.8360 9.8360 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3702 0.0000 ( 30470 PWs) bands (ev): -14.6176 -14.6176 -14.5611 -14.5611 -14.1084 -14.1084 -14.1063 -14.1063 -4.3260 -4.3260 -3.6409 -3.6409 -3.4748 -3.4748 -3.3893 -3.3893 -3.0137 -3.0137 -3.0131 -3.0131 -2.2422 -2.2422 -2.2100 -2.2100 -2.0630 -2.0630 -1.8660 -1.8660 -1.7670 -1.7670 -1.6473 -1.6473 -1.5585 -1.5585 -1.5234 -1.5234 -0.7665 -0.7665 -0.4972 -0.4972 2.2553 2.2553 2.5038 2.5038 3.1821 3.1821 3.2790 3.2790 3.6191 3.6191 4.0763 4.0763 4.3574 4.3574 4.4376 4.4376 4.6593 4.6593 4.6622 4.6622 4.8689 4.8689 5.1038 5.1038 5.1436 5.1436 5.4282 5.4282 5.8005 5.8005 6.1075 6.1075 6.1630 6.1630 6.2432 6.2432 7.2853 7.2853 7.4957 7.4957 7.6268 7.6268 8.9798 8.9798 9.0365 9.0365 9.1320 9.1320 9.5311 9.5311 9.5427 9.5427 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3702 0.2846 ( 30520 PWs) bands (ev): -14.6093 -14.6093 -14.5693 -14.5693 -14.1081 -14.1081 -14.1066 -14.1066 -4.2555 -4.2555 -3.7861 -3.7861 -3.4913 -3.4913 -3.4105 -3.4105 -3.0410 -3.0410 -2.9640 -2.9640 -2.2760 -2.2760 -2.2105 -2.2105 -2.0020 -2.0020 -1.8730 -1.8730 -1.7182 -1.7182 -1.6382 -1.6382 -1.5322 -1.5322 -1.4916 -1.4916 -0.7239 -0.7239 -0.5279 -0.5279 2.3741 2.3741 2.6461 2.6461 3.2481 3.2481 3.2961 3.2961 3.6348 3.6348 3.8615 3.8615 4.0055 4.0055 4.1422 4.1422 4.4422 4.4422 4.6977 4.6977 5.0372 5.0372 5.1639 5.1639 5.2546 5.2546 5.4712 5.4712 5.9182 5.9182 6.0405 6.0405 6.1978 6.1978 6.2752 6.2752 7.2973 7.2973 7.6703 7.6703 7.8223 7.8223 8.7042 8.7042 8.8749 8.8749 9.2321 9.2321 9.3652 9.3652 9.6775 9.6775 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3702-0.5691 ( 30536 PWs) bands (ev): -14.5891 -14.5891 -14.5891 -14.5891 -14.1073 -14.1073 -14.1073 -14.1073 -4.0554 -4.0554 -4.0554 -4.0554 -3.4680 -3.4680 -3.4680 -3.4680 -2.9947 -2.9947 -2.9947 -2.9947 -2.2630 -2.2630 -2.2630 -2.2630 -1.8978 -1.8978 -1.8978 -1.8978 -1.6654 -1.6654 -1.6654 -1.6654 -1.4799 -1.4799 -1.4799 -1.4799 -0.6199 -0.6199 -0.6199 -0.6199 2.6975 2.6975 2.6975 2.6975 3.3464 3.3464 3.3464 3.3464 3.5793 3.5793 3.5793 3.5793 3.8075 3.8075 3.8075 3.8075 4.4494 4.4494 4.4494 4.4494 5.1172 5.1172 5.1172 5.1172 5.5759 5.5759 5.5759 5.5759 5.8821 5.8821 5.8821 5.8821 6.3168 6.3168 6.3168 6.3168 7.4079 7.4079 7.4079 7.4079 8.6168 8.6168 8.6168 8.6168 8.9156 8.9156 8.9156 8.9156 9.5546 9.5546 9.5546 9.5546 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0592 0.0000 ( 30517 PWs) bands (ev): -14.6191 -14.6191 -14.5652 -14.5652 -14.1068 -14.1068 -14.1013 -14.1013 -4.3532 -4.3532 -3.7056 -3.7056 -3.5071 -3.5071 -3.3031 -3.3031 -3.1065 -3.1065 -2.9189 -2.9189 -2.2147 -2.2147 -2.1507 -2.1507 -2.0765 -2.0765 -1.9699 -1.9699 -1.7335 -1.7335 -1.6177 -1.6177 -1.5134 -1.5134 -1.4431 -1.4431 -0.8544 -0.8544 -0.3944 -0.3944 2.2700 2.2700 2.4562 2.4562 3.1070 3.1070 3.2455 3.2455 3.6014 3.6014 4.0298 4.0298 4.1472 4.1472 4.4403 4.4403 4.4972 4.4972 4.7158 4.7158 4.8645 4.8645 4.9506 4.9506 5.1535 5.1535 5.4180 5.4180 5.5594 5.5594 5.9012 5.9012 5.9616 5.9616 6.2405 6.2405 7.5790 7.5790 7.9385 7.9385 8.3304 8.3304 8.7644 8.7644 9.1829 9.1829 9.4777 9.4777 9.5733 9.5733 9.8954 9.8954 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0592 0.2846 ( 30520 PWs) bands (ev): -14.6110 -14.6110 -14.5729 -14.5729 -14.1061 -14.1061 -14.1021 -14.1021 -4.2953 -4.2953 -3.8601 -3.8601 -3.4911 -3.4911 -3.3512 -3.3512 -3.0554 -3.0554 -2.8966 -2.8966 -2.2395 -2.2395 -2.1611 -2.1611 -2.0385 -2.0385 -1.9346 -1.9346 -1.7351 -1.7351 -1.5947 -1.5947 -1.4803 -1.4803 -1.4276 -1.4276 -0.8005 -0.8005 -0.4701 -0.4701 2.3193 2.3193 2.5803 2.5803 3.1889 3.1889 3.3221 3.3221 3.6061 3.6061 3.8243 3.8243 3.9116 3.9116 4.0779 4.0779 4.4431 4.4431 4.6705 4.6705 4.9291 4.9291 5.0392 5.0392 5.2452 5.2452 5.4928 5.4928 5.7407 5.7407 6.0138 6.0138 6.1606 6.1606 6.2357 6.2357 7.4304 7.4304 7.8997 7.8997 8.2892 8.2892 8.8136 8.8136 8.8694 8.8694 9.3307 9.3307 9.7454 9.7454 9.8852 9.8853 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0592-0.5691 ( 30516 PWs) bands (ev): -14.5918 -14.5918 -14.5918 -14.5918 -14.1041 -14.1041 -14.1041 -14.1041 -4.1273 -4.1273 -4.1108 -4.1108 -3.4741 -3.4741 -3.3885 -3.3885 -2.9942 -2.9942 -2.9098 -2.9098 -2.2626 -2.2626 -2.1665 -2.1665 -1.9888 -1.9888 -1.9340 -1.9340 -1.7076 -1.7076 -1.5847 -1.5847 -1.4443 -1.4443 -1.4190 -1.4190 -0.6684 -0.6684 -0.6237 -0.6237 2.5813 2.5813 2.5854 2.5854 3.3273 3.3273 3.3299 3.3299 3.5578 3.5578 3.5882 3.5882 3.7515 3.7515 3.7882 3.7882 4.4238 4.4238 4.5050 4.5050 5.0214 5.0214 5.0976 5.0976 5.4305 5.4305 5.4851 5.4851 5.9152 5.9152 5.9832 5.9832 6.3369 6.3369 6.3677 6.3677 7.5106 7.5106 7.5185 7.5185 8.4518 8.4518 8.5333 8.5333 9.1277 9.1277 9.1471 9.1471 9.6904 9.6904 9.7050 9.7050 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9924 0.0000 ( 30570 PWs) bands (ev): -14.6204 -14.6204 -14.5693 -14.5693 -14.1044 -14.1044 -14.0972 -14.0972 -4.3596 -4.3596 -3.7341 -3.7341 -3.5157 -3.5157 -3.4282 -3.4282 -3.0239 -3.0239 -2.9200 -2.9200 -2.2112 -2.2112 -2.1465 -2.1465 -2.1295 -2.1295 -1.8385 -1.8385 -1.5752 -1.5752 -1.5359 -1.5359 -1.5059 -1.5059 -1.4195 -1.4195 -1.0290 -1.0290 -0.3717 -0.3717 2.2859 2.2859 2.3860 2.3860 2.9940 2.9940 3.2453 3.2453 3.6531 3.6531 3.8306 3.8306 4.1194 4.1194 4.2880 4.2880 4.4260 4.4260 4.7582 4.7582 4.8071 4.8071 4.8955 4.8955 5.1536 5.1536 5.3122 5.3122 5.4296 5.4296 5.8230 5.8230 5.9369 5.9369 6.2367 6.2367 8.1064 8.1064 8.5078 8.5078 8.7172 8.7172 9.2602 9.2602 9.3844 9.3844 9.5331 9.5331 9.6338 9.6338 9.8764 9.8764 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9924 0.2846 ( 30516 PWs) bands (ev): -14.6127 -14.6127 -14.5766 -14.5766 -14.1035 -14.1035 -14.0983 -14.0983 -4.3127 -4.3127 -3.8967 -3.8967 -3.4931 -3.4931 -3.4419 -3.4419 -2.9875 -2.9875 -2.8758 -2.8758 -2.2220 -2.2220 -2.1615 -2.1615 -2.0791 -2.0791 -1.8426 -1.8426 -1.5774 -1.5774 -1.4964 -1.4964 -1.4745 -1.4745 -1.4184 -1.4184 -0.9615 -0.9615 -0.5018 -0.5018 2.2622 2.2622 2.4947 2.4947 3.1264 3.1264 3.3344 3.3344 3.5926 3.5926 3.7995 3.7995 3.8340 3.8340 3.9945 3.9945 4.4367 4.4367 4.6581 4.6581 4.8727 4.8727 4.9152 4.9152 5.2474 5.2474 5.5055 5.5055 5.6478 5.6478 5.9654 5.9654 6.1801 6.1801 6.2366 6.2366 7.7792 7.7792 8.2487 8.2487 8.5888 8.5888 8.6843 8.6843 9.0858 9.0858 9.7672 9.7672 9.8454 9.8454 9.9361 9.9361 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.9924-0.5691 ( 30496 PWs) bands (ev): -14.5944 -14.5944 -14.5944 -14.5944 -14.1010 -14.1010 -14.1010 -14.1010 -4.1538 -4.1538 -4.1538 -4.1538 -3.4616 -3.4616 -3.4616 -3.4616 -2.9022 -2.9022 -2.9022 -2.9022 -2.2080 -2.2080 -2.2080 -2.2080 -1.9470 -1.9470 -1.9470 -1.9470 -1.4931 -1.4931 -1.4931 -1.4931 -1.4436 -1.4436 -1.4436 -1.4436 -0.7617 -0.7617 -0.7617 -0.7617 2.4587 2.4587 2.4587 2.4587 3.3225 3.3225 3.3225 3.3225 3.5454 3.5454 3.5454 3.5454 3.7495 3.7495 3.7495 3.7495 4.4854 4.4854 4.4854 4.4854 4.9795 4.9795 4.9795 4.9795 5.4148 5.4148 5.4148 5.4148 6.0014 6.0014 6.0014 6.0014 6.4600 6.4600 6.4600 6.4600 7.6722 7.6722 7.6722 7.6722 8.3274 8.3274 8.3274 8.3274 9.4016 9.4016 9.4016 9.4016 9.8798 9.8799 9.8799 9.8799 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 0.0000 0.0000 0.0000 0.0000 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 6.7831 ev ! total energy = -368.02552012 Ry Harris-Foulkes estimate = -368.02552011 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.25387635 Ry hartree contribution = 67.81216476 Ry xc contribution = -121.82851391 Ry ewald contribution = -254.75529461 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2Sb2Pt.save init_run : 10.54s CPU 10.85s WALL ( 1 calls) electrons : 385.42s CPU 392.24s WALL ( 1 calls) Called by init_run: wfcinit : 9.35s CPU 9.45s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 336.11s CPU 340.64s WALL ( 11 calls) sum_band : 43.61s CPU 44.82s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.20s WALL ( 11 calls) newd : 5.65s CPU 6.75s WALL ( 11 calls) mix_rho : 0.16s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.52s CPU 1.50s WALL ( 690 calls) cegterg : 308.56s CPU 312.84s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.45s WALL ( 330 calls) addusdens : 1.23s CPU 2.23s WALL ( 11 calls) Called by *egterg: h_psi : 237.80s CPU 239.63s WALL ( 1680 calls) s_psi : 12.50s CPU 12.36s WALL ( 1680 calls) g_psi : 0.35s CPU 0.34s WALL ( 1320 calls) cdiaghg : 36.86s CPU 37.11s WALL ( 1620 calls) cegterg:over : 11.86s CPU 11.73s WALL ( 1320 calls) cegterg:upda : 10.05s CPU 10.02s WALL ( 1320 calls) cegterg:last : 3.04s CPU 3.04s WALL ( 330 calls) cdiaghg:chol : 1.41s CPU 1.59s WALL ( 1620 calls) cdiaghg:inve : 1.16s CPU 1.15s WALL ( 1620 calls) cdiaghg:para : 2.31s CPU 2.42s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 201.64s CPU 203.47s WALL ( 1680 calls) h_psi:vnl : 35.73s CPU 35.68s WALL ( 1680 calls) add_vuspsi : 19.62s CPU 19.69s WALL ( 1680 calls) General routines calbec : 20.92s CPU 20.85s WALL ( 2010 calls) fft : 0.55s CPU 0.52s WALL ( 335 calls) ffts : 0.09s CPU 0.09s WALL ( 88 calls) fftw : 221.66s CPU 223.65s WALL ( 436264 calls) interpolate : 0.22s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 97.51s CPU 98.02s WALL ( 436687 calls) PWSCF : 6m51.75s CPU 7m 2.33s WALL This run was terminated on: 14:17:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=