Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 4 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 69 29 8 3222 876 132 Max 70 30 9 3227 909 136 Sum 4993 2107 595 232161 64071 9577 bravais-lattice index = 14 lattice parameter (alat) = 12.9153 a.u. unit-cell volume = 1523.3371 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 12.915275 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 232161 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 64071 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 228, 84) NL pseudopotentials 0.53 Mb ( 114, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3227) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 228, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.78 Mb ( 306, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.96212, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 82.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 26.9 secs total energy = -390.34611082 Ry Harris-Foulkes estimate = -391.34910135 Ry estimated scf accuracy < 1.23814189 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.6 total cpu time spent up to now is 35.3 secs total energy = -390.32582115 Ry Harris-Foulkes estimate = -392.31815495 Ry estimated scf accuracy < 5.28061641 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.1 secs total energy = -391.13819651 Ry Harris-Foulkes estimate = -391.14375592 Ry estimated scf accuracy < 0.01326043 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.89E-05, avg # of iterations = 13.5 total cpu time spent up to now is 58.8 secs total energy = -391.14483790 Ry Harris-Foulkes estimate = -391.14537939 Ry estimated scf accuracy < 0.00175602 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 5.7 total cpu time spent up to now is 67.2 secs total energy = -391.14508132 Ry Harris-Foulkes estimate = -391.14513113 Ry estimated scf accuracy < 0.00015911 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 73.4 secs total energy = -391.14511534 Ry Harris-Foulkes estimate = -391.14511451 Ry estimated scf accuracy < 0.00000272 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 3.6 total cpu time spent up to now is 81.6 secs total energy = -391.14511661 Ry Harris-Foulkes estimate = -391.14511671 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.8 secs total energy = -391.14511673 Ry Harris-Foulkes estimate = -391.14511681 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -24.7707 -24.7707 -24.7674 -24.7674 -11.4445 -11.4445 -10.5201 -10.5201 -10.4572 -10.4572 -10.4572 -10.4572 -10.4421 -10.4421 -10.4421 -10.4421 -8.4689 -8.4689 -8.4386 -8.4386 -8.2066 -8.2066 -8.2066 -8.2066 -8.1736 -8.1736 -8.1736 -8.1736 -2.1940 -2.1940 -1.7837 -1.7837 -1.7837 -1.7837 -1.0478 -1.0478 -1.0478 -1.0478 -0.8374 -0.8374 -0.2055 -0.2055 0.0327 0.0327 0.0327 0.0327 1.9978 1.9978 1.9978 1.9978 2.0586 2.0586 2.2267 2.2267 2.2267 2.2267 2.3082 2.3082 2.5013 2.5013 2.5013 2.5013 2.7235 2.7235 2.8695 2.8695 2.9401 2.9401 2.9401 2.9401 5.9895 5.9895 5.9895 5.9895 8.7027 8.7027 8.8963 8.8963 9.8137 9.8137 10.0498 10.0498 10.0498 10.0498 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 0.0000 0.0000 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 0.2449 ( 7994 PWs) bands (ev): -24.7704 -24.7704 -24.7677 -24.7677 -11.4080 -11.4080 -10.5589 -10.5589 -10.5049 -10.5049 -10.5019 -10.5019 -10.4341 -10.4341 -10.4024 -10.4024 -8.4546 -8.4546 -8.4324 -8.4324 -8.1975 -8.1975 -8.1864 -8.1864 -8.1707 -8.1707 -8.1643 -8.1643 -2.0401 -2.0401 -1.8451 -1.8451 -1.8283 -1.8283 -1.0549 -1.0549 -1.0466 -1.0466 -0.8036 -0.8036 -0.1910 -0.1910 0.1193 0.1193 0.2295 0.2295 1.7399 1.7399 1.7725 1.7725 1.9199 1.9199 2.0852 2.0852 2.3413 2.3413 2.3625 2.3625 2.4257 2.4257 2.5417 2.5417 2.7314 2.7314 2.7859 2.7859 2.8427 2.8427 2.8922 2.8922 5.8575 5.8575 5.8656 5.8656 9.0753 9.0753 9.3306 9.3306 10.1074 10.1074 10.3386 10.3387 10.3404 10.3404 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 0.0000 0.0000 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 0.4899 ( 8014 PWs) bands (ev): -24.7695 -24.7695 -24.7685 -24.7685 -11.3346 -11.3346 -10.6750 -10.6750 -10.5372 -10.5372 -10.5357 -10.5357 -10.4244 -10.4244 -10.3765 -10.3765 -8.4329 -8.4329 -8.4230 -8.4230 -8.1806 -8.1806 -8.1682 -8.1682 -8.1552 -8.1552 -8.1484 -8.1484 -1.9406 -1.9406 -1.8989 -1.8989 -1.7469 -1.7469 -1.0377 -1.0377 -1.0039 -1.0039 -0.7235 -0.7235 -0.3476 -0.3476 0.4132 0.4132 0.5532 0.5532 1.3627 1.3627 1.5060 1.5060 1.5107 1.5107 2.2357 2.2357 2.3047 2.3047 2.3733 2.3733 2.4143 2.4143 2.4834 2.4834 2.5116 2.5116 2.6081 2.6081 2.6532 2.6532 3.0107 3.0107 5.6739 5.6739 5.7000 5.7000 9.8964 9.8964 10.2502 10.2502 10.5154 10.5154 11.0248 11.0248 11.0332 11.0332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7994 PWs) bands (ev): -24.7704 -24.7704 -24.7677 -24.7677 -11.4080 -11.4080 -10.5589 -10.5589 -10.5049 -10.5049 -10.5019 -10.5019 -10.4341 -10.4341 -10.4024 -10.4024 -8.4546 -8.4546 -8.4324 -8.4324 -8.1975 -8.1975 -8.1864 -8.1864 -8.1707 -8.1707 -8.1643 -8.1643 -2.0401 -2.0401 -1.8451 -1.8451 -1.8283 -1.8283 -1.0549 -1.0549 -1.0466 -1.0466 -0.8036 -0.8036 -0.1910 -0.1910 0.1193 0.1193 0.2295 0.2295 1.7399 1.7399 1.7725 1.7725 1.9199 1.9199 2.0852 2.0852 2.3413 2.3413 2.3625 2.3625 2.4257 2.4257 2.5417 2.5417 2.7314 2.7314 2.7859 2.7859 2.8427 2.8427 2.8922 2.8922 5.8575 5.8575 5.8656 5.8656 9.0753 9.0753 9.3306 9.3306 10.1074 10.1074 10.3386 10.3387 10.3404 10.3404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 8020 PWs) bands (ev): -24.7704 -24.7704 -24.7678 -24.7678 -11.3971 -11.3971 -10.5735 -10.5735 -10.5169 -10.5169 -10.4589 -10.4589 -10.4536 -10.4536 -10.4261 -10.4261 -8.4494 -8.4494 -8.4307 -8.4307 -8.1888 -8.1888 -8.1857 -8.1857 -8.1711 -8.1711 -8.1598 -8.1598 -2.0393 -2.0393 -1.8707 -1.8707 -1.7851 -1.7851 -1.0571 -1.0571 -1.0440 -1.0440 -0.7905 -0.7905 -0.0968 -0.0968 0.1116 0.1116 0.2317 0.2317 1.7147 1.7147 1.7822 1.7822 1.9234 1.9234 2.0186 2.0186 2.2300 2.2300 2.2509 2.2509 2.3822 2.3822 2.5902 2.5902 2.6828 2.6828 2.6908 2.6908 2.9137 2.9137 3.0056 3.0056 5.6208 5.6208 5.9866 5.9866 9.1933 9.1933 9.4895 9.4895 10.2313 10.2313 10.3535 10.3535 10.5083 10.5083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 8031 PWs) bands (ev): -24.7698 -24.7698 -24.7683 -24.7683 -11.3363 -11.3363 -10.6590 -10.6590 -10.5381 -10.5381 -10.5097 -10.5097 -10.4398 -10.4398 -10.4071 -10.4071 -8.4301 -8.4301 -8.4225 -8.4225 -8.1748 -8.1748 -8.1669 -8.1669 -8.1586 -8.1586 -8.1475 -8.1475 -2.0538 -2.0538 -1.8392 -1.8392 -1.6879 -1.6879 -1.0635 -1.0635 -1.0128 -1.0128 -0.7269 -0.7269 -0.1092 -0.1092 0.2679 0.2679 0.4977 0.4977 1.4494 1.4494 1.5212 1.5212 1.7577 1.7577 1.9562 1.9562 2.0079 2.0079 2.2883 2.2883 2.3517 2.3517 2.4223 2.4223 2.5160 2.5160 2.7481 2.7481 2.8036 2.8036 3.1322 3.1322 5.3963 5.3963 5.8666 5.8666 9.8741 9.8741 10.2578 10.2578 10.7379 10.7379 10.8512 10.8512 11.0801 11.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 8037 PWs) bands (ev): -24.7691 -24.7691 -24.7689 -24.7689 -11.3050 -11.3050 -10.7122 -10.7122 -10.5435 -10.5435 -10.5235 -10.5235 -10.4390 -10.4390 -10.3902 -10.3902 -8.4239 -8.4239 -8.4187 -8.4187 -8.1695 -8.1695 -8.1638 -8.1638 -8.1483 -8.1483 -8.1448 -8.1448 -2.0093 -2.0093 -1.9148 -1.9148 -1.6065 -1.6065 -1.0369 -1.0369 -1.0107 -1.0107 -0.7129 -0.7129 -0.1576 -0.1576 0.4019 0.4019 0.5871 0.5871 1.3780 1.3780 1.4994 1.4994 1.5213 1.5213 1.8916 1.8916 1.9676 1.9676 2.3152 2.3152 2.3519 2.3519 2.4528 2.4528 2.5444 2.5444 2.6157 2.6157 2.7561 2.7561 3.1432 3.1432 5.4782 5.4782 5.6873 5.6873 10.3541 10.3541 10.6908 10.6908 10.7789 10.7789 11.3985 11.3986 11.4886 11.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 8020 PWs) bands (ev): -24.7700 -24.7700 -24.7681 -24.7681 -11.3583 -11.3583 -10.6358 -10.6358 -10.5352 -10.5352 -10.5009 -10.5009 -10.4449 -10.4449 -10.3903 -10.3903 -8.4381 -8.4381 -8.4252 -8.4252 -8.1832 -8.1832 -8.1674 -8.1674 -8.1646 -8.1646 -8.1544 -8.1544 -1.9208 -1.9208 -1.9059 -1.9059 -1.8073 -1.8073 -1.0615 -1.0615 -1.0289 -1.0289 -0.7546 -0.7546 -0.1062 -0.1062 0.1444 0.1444 0.4803 0.4803 1.4579 1.4579 1.6831 1.6831 1.8486 1.8486 1.9157 1.9157 2.0265 2.0265 2.3612 2.3612 2.5038 2.5038 2.5695 2.5695 2.5928 2.5928 2.6545 2.6545 2.7436 2.7436 3.0421 3.0421 5.6754 5.6754 5.7445 5.7445 9.5984 9.5984 9.9519 9.9519 10.5176 10.5176 10.7385 10.7385 10.7910 10.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 8014 PWs) bands (ev): -24.7695 -24.7695 -24.7685 -24.7685 -11.3346 -11.3346 -10.6750 -10.6750 -10.5372 -10.5372 -10.5357 -10.5357 -10.4244 -10.4244 -10.3765 -10.3765 -8.4329 -8.4329 -8.4230 -8.4230 -8.1806 -8.1806 -8.1682 -8.1682 -8.1552 -8.1552 -8.1484 -8.1484 -1.9406 -1.9406 -1.8989 -1.8989 -1.7469 -1.7469 -1.0377 -1.0377 -1.0039 -1.0039 -0.7235 -0.7235 -0.3476 -0.3476 0.4132 0.4132 0.5532 0.5532 1.3627 1.3627 1.5060 1.5060 1.5107 1.5107 2.2357 2.2357 2.3047 2.3047 2.3733 2.3733 2.4143 2.4143 2.4834 2.4834 2.5116 2.5116 2.6081 2.6081 2.6532 2.6532 3.0107 3.0107 5.6739 5.6739 5.7000 5.7000 9.8964 9.8964 10.2502 10.2502 10.5154 10.5154 11.0248 11.0248 11.0332 11.0332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 8031 PWs) bands (ev): -24.7698 -24.7698 -24.7683 -24.7683 -11.3363 -11.3363 -10.6590 -10.6590 -10.5381 -10.5381 -10.5097 -10.5097 -10.4398 -10.4398 -10.4071 -10.4071 -8.4301 -8.4301 -8.4225 -8.4225 -8.1748 -8.1748 -8.1669 -8.1669 -8.1586 -8.1586 -8.1475 -8.1475 -2.0538 -2.0538 -1.8392 -1.8392 -1.6879 -1.6879 -1.0635 -1.0635 -1.0128 -1.0128 -0.7269 -0.7269 -0.1092 -0.1092 0.2679 0.2679 0.4977 0.4977 1.4494 1.4494 1.5212 1.5212 1.7577 1.7577 1.9562 1.9562 2.0079 2.0079 2.2883 2.2883 2.3517 2.3517 2.4223 2.4223 2.5160 2.5160 2.7481 2.7481 2.8036 2.8036 3.1322 3.1322 5.3963 5.3963 5.8666 5.8666 9.8741 9.8741 10.2578 10.2578 10.7379 10.7379 10.8512 10.8512 11.0801 11.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 8044 PWs) bands (ev): -24.7697 -24.7697 -24.7683 -24.7683 -11.3102 -11.3102 -10.6618 -10.6618 -10.5530 -10.5530 -10.4853 -10.4853 -10.4663 -10.4663 -10.4477 -10.4477 -8.4196 -8.4196 -8.4185 -8.4185 -8.1675 -8.1675 -8.1593 -8.1593 -8.1525 -8.1525 -8.1379 -8.1379 -2.1985 -2.1985 -1.7886 -1.7886 -1.4952 -1.4952 -1.0905 -1.0905 -0.9762 -0.9762 -0.6826 -0.6826 0.0534 0.0534 0.2477 0.2477 0.5267 0.5267 1.3938 1.3938 1.5532 1.5532 1.6100 1.6100 1.7711 1.7711 2.1102 2.1102 2.1553 2.1553 2.2031 2.2031 2.2292 2.2292 2.3164 2.3164 2.8656 2.8656 2.9106 2.9106 3.2687 3.2687 5.0193 5.0193 5.9821 5.9821 10.2836 10.2836 10.6378 10.6378 10.8888 10.8888 11.2764 11.2764 11.4137 11.4137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 8038 PWs) bands (ev): -24.7693 -24.7693 -24.7686 -24.7686 -11.2881 -11.2881 -10.7092 -10.7092 -10.5476 -10.5476 -10.5027 -10.5027 -10.4697 -10.4697 -10.4209 -10.4209 -8.4178 -8.4178 -8.4139 -8.4139 -8.1649 -8.1649 -8.1557 -8.1557 -8.1468 -8.1468 -8.1373 -8.1373 -2.1685 -2.1685 -1.8383 -1.8383 -1.4397 -1.4397 -1.0764 -1.0764 -0.9877 -0.9877 -0.6864 -0.6864 0.0773 0.0773 0.3534 0.3534 0.5148 0.5148 1.3699 1.3699 1.5848 1.5848 1.6398 1.6398 1.6603 1.6603 1.8140 1.8140 2.1040 2.1040 2.2012 2.2012 2.2753 2.2753 2.4853 2.4853 2.7798 2.7798 2.8831 2.8831 3.2713 3.2713 5.0856 5.0856 5.8653 5.8653 10.7109 10.7110 10.9063 10.9063 11.1002 11.1002 11.4649 11.4649 11.7234 11.7235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 8037 PWs) bands (ev): -24.7691 -24.7691 -24.7689 -24.7689 -11.3050 -11.3050 -10.7122 -10.7122 -10.5435 -10.5435 -10.5235 -10.5235 -10.4390 -10.4390 -10.3902 -10.3902 -8.4239 -8.4239 -8.4187 -8.4187 -8.1695 -8.1695 -8.1638 -8.1638 -8.1483 -8.1483 -8.1448 -8.1448 -2.0093 -2.0093 -1.9148 -1.9148 -1.6065 -1.6065 -1.0369 -1.0369 -1.0107 -1.0107 -0.7129 -0.7129 -0.1576 -0.1576 0.4019 0.4019 0.5871 0.5871 1.3780 1.3780 1.4994 1.4994 1.5213 1.5213 1.8916 1.8916 1.9676 1.9676 2.3152 2.3152 2.3519 2.3519 2.4528 2.4528 2.5444 2.5444 2.6157 2.6157 2.7561 2.7561 3.1432 3.1432 5.4782 5.4782 5.6873 5.6873 10.3541 10.3541 10.6908 10.6908 10.7789 10.7789 11.3986 11.3991 11.4885 11.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 8031 PWs) bands (ev): -24.7698 -24.7698 -24.7683 -24.7683 -11.3363 -11.3363 -10.6590 -10.6590 -10.5381 -10.5381 -10.5097 -10.5097 -10.4398 -10.4398 -10.4071 -10.4071 -8.4301 -8.4301 -8.4225 -8.4225 -8.1748 -8.1748 -8.1669 -8.1669 -8.1586 -8.1586 -8.1475 -8.1475 -2.0538 -2.0538 -1.8392 -1.8392 -1.6879 -1.6879 -1.0635 -1.0635 -1.0128 -1.0128 -0.7269 -0.7269 -0.1092 -0.1092 0.2679 0.2679 0.4977 0.4977 1.4494 1.4494 1.5212 1.5212 1.7577 1.7577 1.9562 1.9562 2.0079 2.0079 2.2883 2.2883 2.3517 2.3517 2.4223 2.4223 2.5160 2.5160 2.7481 2.7481 2.8036 2.8036 3.1322 3.1322 5.3963 5.3963 5.8666 5.8666 9.8741 9.8741 10.2578 10.2578 10.7379 10.7379 10.8512 10.8512 11.0801 11.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8020 PWs) bands (ev): -24.7700 -24.7700 -24.7681 -24.7681 -11.3583 -11.3583 -10.6358 -10.6358 -10.5352 -10.5352 -10.5009 -10.5009 -10.4449 -10.4449 -10.3903 -10.3903 -8.4381 -8.4381 -8.4252 -8.4252 -8.1832 -8.1832 -8.1674 -8.1674 -8.1646 -8.1646 -8.1544 -8.1544 -1.9208 -1.9208 -1.9059 -1.9059 -1.8073 -1.8073 -1.0615 -1.0615 -1.0289 -1.0289 -0.7546 -0.7546 -0.1062 -0.1062 0.1444 0.1444 0.4803 0.4803 1.4579 1.4579 1.6831 1.6831 1.8486 1.8486 1.9157 1.9157 2.0265 2.0265 2.3612 2.3612 2.5038 2.5038 2.5695 2.5695 2.5928 2.5928 2.6545 2.6545 2.7436 2.7436 3.0421 3.0421 5.6754 5.6754 5.7445 5.7445 9.5984 9.5984 9.9519 9.9519 10.5176 10.5176 10.7385 10.7385 10.7910 10.7911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 8034 PWs) bands (ev): -24.7693 -24.7693 -24.7687 -24.7687 -11.2941 -11.2941 -10.7152 -10.7152 -10.5405 -10.5405 -10.5087 -10.5087 -10.4641 -10.4641 -10.4060 -10.4060 -8.4191 -8.4191 -8.4166 -8.4166 -8.1629 -8.1629 -8.1619 -8.1619 -8.1473 -8.1473 -8.1413 -8.1413 -2.0962 -2.0962 -1.8863 -1.8863 -1.5031 -1.5031 -1.0584 -1.0584 -1.0084 -1.0084 -0.7047 -0.7047 0.0665 0.0665 0.3046 0.3046 0.5387 0.5387 1.4339 1.4339 1.5488 1.5488 1.5967 1.5967 1.7591 1.7591 1.8529 1.8529 2.1113 2.1113 2.1419 2.1419 2.4077 2.4077 2.6127 2.6127 2.7210 2.7210 2.8026 2.8026 3.2296 3.2296 5.2593 5.2593 5.7718 5.7718 10.5141 10.5141 10.8600 10.8600 11.1972 11.1972 11.2899 11.2899 11.5991 11.5991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 8037 PWs) bands (ev): -24.7691 -24.7691 -24.7689 -24.7689 -11.3050 -11.3050 -10.7122 -10.7122 -10.5435 -10.5435 -10.5235 -10.5235 -10.4390 -10.4390 -10.3902 -10.3902 -8.4239 -8.4239 -8.4187 -8.4187 -8.1695 -8.1695 -8.1638 -8.1638 -8.1483 -8.1483 -8.1448 -8.1448 -2.0093 -2.0093 -1.9148 -1.9148 -1.6065 -1.6065 -1.0369 -1.0369 -1.0107 -1.0107 -0.7129 -0.7129 -0.1576 -0.1576 0.4019 0.4019 0.5871 0.5871 1.3780 1.3780 1.4994 1.4994 1.5213 1.5213 1.8916 1.8916 1.9676 1.9676 2.3152 2.3152 2.3519 2.3519 2.4528 2.4528 2.5444 2.5444 2.6157 2.6157 2.7561 2.7561 3.1432 3.1432 5.4782 5.4782 5.6873 5.6873 10.3541 10.3541 10.6908 10.6908 10.7789 10.7789 11.3983 11.3992 11.4888 11.4890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 8034 PWs) bands (ev): -24.7693 -24.7693 -24.7687 -24.7687 -11.2941 -11.2941 -10.7152 -10.7152 -10.5405 -10.5405 -10.5087 -10.5087 -10.4641 -10.4641 -10.4060 -10.4060 -8.4191 -8.4191 -8.4166 -8.4166 -8.1629 -8.1629 -8.1619 -8.1619 -8.1473 -8.1473 -8.1413 -8.1413 -2.0962 -2.0962 -1.8863 -1.8863 -1.5031 -1.5031 -1.0584 -1.0584 -1.0084 -1.0084 -0.7047 -0.7047 0.0665 0.0665 0.3046 0.3046 0.5387 0.5387 1.4339 1.4339 1.5488 1.5488 1.5967 1.5967 1.7591 1.7591 1.8529 1.8529 2.1113 2.1113 2.1419 2.1419 2.4077 2.4077 2.6127 2.6127 2.7210 2.7210 2.8026 2.8026 3.2296 3.2296 5.2593 5.2593 5.7718 5.7718 10.5141 10.5141 10.8600 10.8600 11.1972 11.1972 11.2899 11.2899 11.5991 11.5992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 8038 PWs) bands (ev): -24.7693 -24.7693 -24.7686 -24.7686 -11.2881 -11.2881 -10.7092 -10.7092 -10.5476 -10.5476 -10.5027 -10.5027 -10.4697 -10.4697 -10.4209 -10.4209 -8.4178 -8.4178 -8.4139 -8.4139 -8.1649 -8.1649 -8.1557 -8.1557 -8.1468 -8.1468 -8.1373 -8.1373 -2.1685 -2.1685 -1.8383 -1.8383 -1.4397 -1.4397 -1.0764 -1.0764 -0.9877 -0.9877 -0.6864 -0.6864 0.0773 0.0773 0.3534 0.3534 0.5148 0.5148 1.3699 1.3699 1.5848 1.5848 1.6398 1.6398 1.6603 1.6603 1.8140 1.8140 2.1040 2.1040 2.2012 2.2012 2.2753 2.2753 2.4853 2.4853 2.7798 2.7798 2.8831 2.8831 3.2713 3.2713 5.0856 5.0856 5.8653 5.8653 10.7109 10.7110 10.9063 10.9063 11.1002 11.1002 11.4649 11.4649 11.7234 11.7235 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 0.0000 0.0000 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 3.7557 ev ! total energy = -391.14511677 Ry Harris-Foulkes estimate = -391.14511677 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.11274384 Ry hartree contribution = 78.13889672 Ry xc contribution = -111.35768245 Ry ewald contribution = -265.81358720 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PtCl6.save init_run : 2.60s CPU 2.70s WALL ( 1 calls) electrons : 74.72s CPU 75.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.99s CPU 2.03s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 63.05s CPU 63.60s WALL ( 9 calls) sum_band : 9.79s CPU 9.86s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.12s CPU 0.13s WALL ( 10 calls) newd : 1.75s CPU 1.77s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 361 calls) cegterg : 61.30s CPU 61.77s WALL ( 171 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.74s WALL ( 171 calls) addusdens : 1.17s CPU 1.17s WALL ( 9 calls) Called by *egterg: h_psi : 36.20s CPU 36.73s WALL ( 989 calls) s_psi : 2.60s CPU 2.56s WALL ( 989 calls) g_psi : 0.04s CPU 0.04s WALL ( 799 calls) cdiaghg : 19.53s CPU 19.62s WALL ( 970 calls) cegterg:over : 1.94s CPU 1.91s WALL ( 799 calls) cegterg:upda : 1.28s CPU 1.24s WALL ( 799 calls) cegterg:last : 0.41s CPU 0.38s WALL ( 171 calls) cdiaghg:chol : 0.85s CPU 0.85s WALL ( 970 calls) cdiaghg:inve : 0.53s CPU 0.60s WALL ( 970 calls) cdiaghg:para : 1.36s CPU 1.30s WALL ( 1940 calls) Called by h_psi: h_psi:vloc : 30.60s CPU 31.03s WALL ( 989 calls) h_psi:vnl : 5.55s CPU 5.64s WALL ( 989 calls) add_vuspsi : 2.99s CPU 3.00s WALL ( 989 calls) General routines calbec : 3.44s CPU 3.52s WALL ( 1160 calls) fft : 0.34s CPU 0.34s WALL ( 294 calls) ffts : 0.01s CPU 0.03s WALL ( 76 calls) fftw : 33.94s CPU 34.16s WALL ( 194656 calls) interpolate : 0.12s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 22.45s CPU 22.86s WALL ( 195026 calls) PWSCF : 1m23.16s CPU 1m38.85s WALL This run was terminated on: 9:30:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=