Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:48 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 35 10 3054 840 130 Max 86 36 11 3058 858 133 Sum 3037 1285 367 109975 30527 4693 bravais-lattice index = 14 lattice parameter (alat) = 10.0571 a.u. unit-cell volume = 723.0353 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 10.057122 celldm(2)= 1.000000 celldm(3)= 0.820744 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.820744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.218407 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2436813), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4873626), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2436813), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4873626), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2436813), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4873626), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2436813), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4873626), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2436813), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4873626), wk = 0.0960000 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 = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 109975 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 30527 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 216, 72) NL pseudopotentials 0.34 Mb ( 108, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3055) G-vector shells 0.01 Mb ( 1435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 216, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.99428, renormalised to 60.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 4.1 total cpu time spent up to now is 10.0 secs total energy = -400.78126602 Ry Harris-Foulkes estimate = -401.34532166 Ry estimated scf accuracy < 0.78679101 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.3 total cpu time spent up to now is 13.5 secs total energy = -400.79418878 Ry Harris-Foulkes estimate = -401.50790635 Ry estimated scf accuracy < 1.60616677 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 16.2 secs total energy = -401.07555515 Ry Harris-Foulkes estimate = -401.24810740 Ry estimated scf accuracy < 0.54984893 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.5 total cpu time spent up to now is 18.1 secs total energy = -401.13995545 Ry Harris-Foulkes estimate = -401.14417761 Ry estimated scf accuracy < 0.00846055 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 6.5 total cpu time spent up to now is 22.4 secs total energy = -401.15334137 Ry Harris-Foulkes estimate = -401.15920050 Ry estimated scf accuracy < 0.01644250 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.7 total cpu time spent up to now is 24.7 secs total energy = -401.15481474 Ry Harris-Foulkes estimate = -401.15516050 Ry estimated scf accuracy < 0.00075946 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 4.9 total cpu time spent up to now is 28.5 secs total energy = -401.15526293 Ry Harris-Foulkes estimate = -401.15529978 Ry estimated scf accuracy < 0.00009752 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -401.15527084 Ry Harris-Foulkes estimate = -401.15527367 Ry estimated scf accuracy < 0.00000731 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.6 total cpu time spent up to now is 34.4 secs total energy = -401.15527558 Ry Harris-Foulkes estimate = -401.15527596 Ry estimated scf accuracy < 0.00000130 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 1.6 total cpu time spent up to now is 36.3 secs total energy = -401.15527558 Ry Harris-Foulkes estimate = -401.15527568 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 4.0 total cpu time spent up to now is 39.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3737 PWs) bands (ev): -26.0816 -26.0816 -7.3652 -7.3652 -6.9983 -6.9983 -6.9777 -6.9777 4.6612 4.6612 7.2612 7.2612 8.5219 8.5219 8.5663 8.5663 8.6978 8.6978 8.7013 8.7013 8.7023 8.7023 9.3000 9.3000 9.3761 9.3761 9.4491 9.4491 9.7614 9.7614 10.4321 10.4321 10.4508 10.4508 11.2112 11.2112 11.3802 11.3802 11.6955 11.6955 12.0391 12.0391 12.1795 12.1795 12.5131 12.5131 12.9185 12.9185 13.0120 13.0120 13.1117 13.1117 13.6803 13.6803 14.5776 14.5776 14.9844 14.9844 15.1295 15.1295 15.3173 15.3173 15.3261 15.3261 16.6448 16.6448 16.9574 16.9574 17.4391 17.4391 17.4544 17.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 3792 PWs) bands (ev): -26.0813 -26.0813 -7.3687 -7.3687 -7.0049 -7.0049 -6.9776 -6.9776 5.0567 5.0567 7.4978 7.4978 7.5590 7.5590 8.3723 8.3723 8.4157 8.4157 8.8483 8.8483 8.9526 8.9526 9.2318 9.2318 9.2484 9.2484 9.4539 9.4539 10.4253 10.4253 10.8061 10.8061 10.9277 10.9277 11.2220 11.2220 11.4564 11.4564 11.5442 11.5442 12.3910 12.3910 12.5472 12.5472 12.7192 12.7192 13.0918 13.0918 13.0997 13.0997 13.2622 13.2622 13.3747 13.3747 13.7581 13.7581 13.9025 13.9025 13.9128 13.9128 15.2132 15.2132 15.2746 15.2746 16.6438 16.6438 16.8607 16.8607 17.1279 17.1279 17.2192 17.2192 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 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 0.4874 ( 3804 PWs) bands (ev): -26.0806 -26.0806 -7.3746 -7.3746 -7.0149 -7.0149 -6.9773 -6.9773 5.9062 5.9062 6.7878 6.7878 7.9329 7.9329 8.0093 8.0093 8.1275 8.1275 9.2288 9.2288 9.2669 9.2669 9.3849 9.3849 9.4881 9.4881 9.7550 9.7550 10.2013 10.2013 10.4701 10.4701 10.8896 10.8896 11.1872 11.1872 11.3152 11.3152 11.5079 11.5079 12.1347 12.1347 12.3770 12.3770 12.5774 12.5774 12.6755 12.6755 13.0216 13.0216 13.3342 13.3342 13.6155 13.6155 13.7100 13.7100 14.4398 14.4398 14.6290 14.6290 14.9772 14.9772 15.1739 15.1739 15.7346 15.7346 16.1673 16.1673 16.5657 16.5657 16.6600 16.6600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 3785 PWs) bands (ev): -26.0815 -26.0815 -7.3663 -7.3663 -6.9993 -6.9993 -6.9799 -6.9799 4.9913 4.9913 7.5181 7.5181 8.5027 8.5027 8.6130 8.6130 8.7274 8.7274 8.8190 8.8190 8.9782 8.9782 9.0482 9.0482 9.3576 9.3576 9.5074 9.5074 9.7227 9.7227 10.2248 10.2248 10.4400 10.4400 11.1255 11.1255 11.5263 11.5263 11.6996 11.6996 11.9871 11.9871 12.2343 12.2343 12.4826 12.4826 12.7697 12.7697 12.8947 12.8947 13.0145 13.0145 13.5292 13.5292 13.5777 13.5777 14.0706 14.0706 14.3228 14.3228 14.9471 14.9471 16.0429 16.0429 16.4758 16.4758 16.7942 16.7942 18.0801 18.0801 18.2711 18.2711 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 0.0854 0.0854 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 0.2437 ( 3811 PWs) bands (ev): -26.0811 -26.0811 -7.3693 -7.3693 -7.0053 -7.0053 -6.9793 -6.9793 5.3773 5.3773 7.5441 7.5441 7.7509 7.7509 8.5126 8.5126 8.6125 8.6125 8.8367 8.8367 8.9915 8.9915 9.2657 9.2657 9.3935 9.3935 9.6374 9.6374 10.2905 10.2905 10.6991 10.6991 10.8101 10.8101 10.9330 10.9330 11.1885 11.1885 11.6462 11.6462 12.1210 12.1210 12.2819 12.2819 12.4046 12.4046 12.7683 12.7683 12.9197 12.9197 13.1293 13.1293 13.3717 13.3717 13.5824 13.5824 13.7767 13.7767 14.2033 14.2033 14.6318 14.6318 15.0224 15.0224 16.4188 16.4188 16.6471 16.6471 17.8408 17.8408 18.2207 18.2207 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 0.9984 0.9984 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 0.4874 ( 3818 PWs) bands (ev): -26.0805 -26.0805 -7.3745 -7.3745 -7.0146 -7.0146 -6.9783 -6.9783 6.2405 6.2405 6.9301 6.9301 8.0441 8.0441 8.1560 8.1560 8.3324 8.3324 9.1386 9.1386 9.3322 9.3322 9.4466 9.4466 9.5793 9.5793 9.8340 9.8340 10.0860 10.0860 10.3497 10.3497 10.5314 10.5314 11.1163 11.1163 11.4381 11.4381 11.5900 11.5900 12.0175 12.0175 12.1372 12.1372 12.3917 12.3917 12.5746 12.5746 12.8593 12.8593 13.2163 13.2163 13.4954 13.4954 13.6747 13.6747 13.8274 13.8274 14.2463 14.2463 14.4727 14.4727 14.8040 14.8040 15.9888 15.9888 16.4338 16.4338 16.7816 16.7816 17.3188 17.3188 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 0.9628 0.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3817 PWs) bands (ev): -26.0813 -26.0813 -7.3679 -7.3679 -7.0011 -7.0011 -6.9828 -6.9828 5.7752 5.7752 7.6991 7.6991 8.1163 8.1163 8.5750 8.5750 8.8883 8.8883 9.1699 9.1699 9.1932 9.1932 9.2783 9.2783 9.3178 9.3178 9.6671 9.6671 9.8885 9.8885 10.0248 10.0248 10.2326 10.2326 10.9540 10.9540 11.3049 11.3049 11.8639 11.8639 11.9457 11.9457 12.2139 12.2139 12.3146 12.3146 12.4572 12.4572 12.5058 12.5058 12.7625 12.7625 12.9633 12.9633 13.0336 13.0336 13.2930 13.2930 13.4884 13.4884 14.9139 14.9139 15.4027 15.4027 16.7129 16.7129 17.4997 17.4997 18.2901 18.2901 18.5564 18.5564 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 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 0.2437 ( 3812 PWs) bands (ev): -26.0809 -26.0809 -7.3702 -7.3702 -7.0061 -7.0061 -6.9817 -6.9817 6.0969 6.0969 7.3699 7.3699 8.2964 8.2964 8.7244 8.7244 8.9075 8.9075 8.9646 8.9646 9.2156 9.2156 9.4473 9.4473 9.6269 9.6269 9.8014 9.8014 9.9317 9.9317 10.1925 10.1925 10.4082 10.4082 10.8265 10.8265 11.0462 11.0462 11.2917 11.2917 11.7731 11.7731 11.9059 11.9059 12.1275 12.1275 12.2698 12.2698 12.7051 12.7051 12.8755 12.8755 13.1785 13.1785 13.2415 13.2415 13.3609 13.3609 13.9412 13.9412 14.3329 14.3329 15.8225 15.8225 16.4823 16.4823 16.6546 16.6546 18.0671 18.0671 18.5550 18.5550 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 0.0424 0.0424 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 0.4874 ( 3817 PWs) bands (ev): -26.0804 -26.0804 -7.3742 -7.3742 -7.0140 -7.0140 -6.9797 -6.9797 6.8970 6.8970 7.2440 7.2440 8.3489 8.3489 8.4136 8.4136 8.5920 8.5920 9.0808 9.0808 9.2563 9.2563 9.6348 9.6348 9.6906 9.6906 9.9742 9.9742 10.1309 10.1309 10.2500 10.2500 10.5491 10.5491 10.6766 10.6766 10.8183 10.8183 11.3091 11.3091 11.5573 11.5573 11.8086 11.8086 11.9885 11.9885 12.4212 12.4212 12.8613 12.8613 12.9214 12.9214 13.0075 13.0075 13.3196 13.3196 13.6799 13.6799 13.8632 13.8632 14.6010 14.6010 14.8394 14.8394 15.9085 15.9085 16.5416 16.5416 16.9538 16.9538 18.0292 18.0292 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 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 ( 3795 PWs) bands (ev): -26.0813 -26.0813 -7.3675 -7.3675 -7.0005 -7.0005 -6.9824 -6.9824 5.5832 5.5832 7.9249 7.9249 7.9467 7.9467 8.6897 8.6897 8.7838 8.7838 8.9327 8.9327 9.2166 9.2166 9.2668 9.2668 9.4322 9.4322 9.5474 9.5474 9.7512 9.7512 9.9934 9.9934 10.4387 10.4387 11.0584 11.0584 11.3496 11.3496 11.7302 11.7302 11.9573 11.9573 12.2034 12.2034 12.3891 12.3891 12.5441 12.5441 12.7276 12.7276 12.7957 12.7957 13.0042 13.0042 13.0978 13.0978 13.4635 13.4635 13.9607 13.9607 14.7160 14.7160 14.9581 14.9581 17.3737 17.3737 17.4097 17.4097 17.8153 17.8153 18.6200 18.6200 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 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 0.2437 ( 3808 PWs) bands (ev): -26.0809 -26.0809 -7.3700 -7.3700 -7.0058 -7.0058 -6.9813 -6.9813 5.9338 5.9338 7.4365 7.4365 8.1472 8.1472 8.6377 8.6377 8.8058 8.8058 8.9915 8.9915 9.1466 9.1466 9.4638 9.4638 9.5235 9.5235 9.8301 9.8301 9.9553 9.9553 10.3010 10.3010 10.5702 10.5702 10.8731 10.8731 10.9331 10.9331 11.4469 11.4469 11.8032 11.8032 11.9031 11.9031 12.2119 12.2119 12.4476 12.4476 12.8520 12.8520 12.9458 12.9458 13.1785 13.1785 13.4234 13.4234 13.6201 13.6201 14.0087 14.0087 14.3908 14.3908 14.8027 14.8027 16.2856 16.2856 17.4128 17.4128 17.9788 17.9788 18.7315 18.7315 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 0.0006 0.0006 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 0.4874 ( 3822 PWs) bands (ev): -26.0804 -26.0804 -7.3742 -7.3742 -7.0141 -7.0141 -6.9795 -6.9795 6.7975 6.7975 7.1707 7.1707 8.2240 8.2240 8.3447 8.3447 8.5151 8.5151 9.1922 9.1922 9.2446 9.2446 9.3895 9.3895 9.7441 9.7441 9.9040 9.9040 10.1507 10.1507 10.2196 10.2196 10.5581 10.5581 10.8322 10.8322 11.1061 11.1061 11.2665 11.2665 11.7286 11.7286 11.9874 11.9874 12.0715 12.0715 12.4550 12.4550 12.8792 12.8792 12.9802 12.9802 13.1886 13.1886 13.4180 13.4180 13.7934 13.7934 14.0109 14.0109 14.3424 14.3424 14.5880 14.5880 15.7090 15.7090 16.3332 16.3332 17.0537 17.0537 18.0977 18.0977 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 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3815 PWs) bands (ev): -26.0812 -26.0812 -7.3683 -7.3683 -7.0011 -7.0011 -6.9840 -6.9840 6.2770 6.2770 7.1917 7.1917 8.3683 8.3683 8.7192 8.7192 8.7744 8.7744 9.0742 9.0742 9.2159 9.2159 9.3095 9.3095 9.3702 9.3702 9.5306 9.5306 10.0041 10.0041 10.2719 10.2719 10.4832 10.4832 10.6994 10.6994 11.3327 11.3327 11.4369 11.4369 11.9799 11.9799 12.0386 12.0386 12.2871 12.2871 12.4051 12.4051 12.5546 12.5546 12.7354 12.7354 12.8952 12.8952 13.0828 13.0828 13.2849 13.2849 13.4124 13.4124 14.4321 14.4321 14.8930 14.8930 17.3032 17.3032 17.9090 17.9090 18.1026 18.1026 18.3383 18.3383 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 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 0.2437 ( 3809 PWs) bands (ev): -26.0808 -26.0808 -7.3704 -7.3704 -7.0060 -7.0060 -6.9826 -6.9826 6.5289 6.5289 7.1643 7.1643 8.5166 8.5166 8.6435 8.6435 8.9268 8.9268 9.1573 9.1573 9.2453 9.2453 9.3734 9.3734 9.7012 9.7012 9.7794 9.7794 9.9703 9.9703 10.1499 10.1499 10.2627 10.2627 10.6660 10.6660 10.8969 10.8969 11.3915 11.3915 11.5301 11.5301 11.7337 11.7337 12.0400 12.0400 12.4925 12.4925 12.7112 12.7112 12.8511 12.8511 13.1309 13.1309 13.2668 13.2668 13.4178 13.4178 13.8110 13.8110 14.3193 14.3193 14.5932 14.5932 17.0401 17.0401 17.3621 17.3621 18.0311 18.0311 18.3081 18.3082 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 0.1075 0.1075 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 0.4874 ( 3813 PWs) bands (ev): -26.0803 -26.0803 -7.3741 -7.3741 -7.0137 -7.0137 -6.9802 -6.9802 7.2609 7.2609 7.4038 7.4038 8.3887 8.3887 8.4360 8.4360 8.6361 8.6361 9.1334 9.1334 9.2146 9.2146 9.3404 9.3404 9.4960 9.4960 9.9421 9.9421 10.0417 10.0417 10.2808 10.2808 10.5923 10.5923 10.7934 10.7934 10.9665 10.9665 11.3015 11.3015 11.4704 11.4704 11.6944 11.6944 11.8919 11.8919 12.6239 12.6239 12.6948 12.6948 12.8671 12.8671 13.0465 13.0465 13.2522 13.2522 13.6531 13.6531 13.7540 13.7540 14.2595 14.2595 15.0989 15.0989 15.3950 15.3950 15.9918 15.9918 17.1033 17.1033 18.5968 18.5968 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 0.9073 0.9073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2905 ev ! total energy = -401.15527566 Ry Harris-Foulkes estimate = -401.15527567 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 21.75794711 Ry hartree contribution = 48.28189587 Ry xc contribution = -130.78524784 Ry ewald contribution = -340.40963035 Ry smearing contrib. (-TS) = -0.00024046 Ry convergence has been achieved in 11 iterations Writing output data file CaPt5.save init_run : 1.22s CPU 1.82s WALL ( 1 calls) electrons : 33.62s CPU 35.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 1.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.30s CPU 28.81s WALL ( 12 calls) sum_band : 4.83s CPU 4.91s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 1.40s CPU 1.45s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 375 calls) cegterg : 26.10s CPU 26.58s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.19s WALL ( 180 calls) addusdens : 1.04s CPU 1.04s WALL ( 12 calls) Called by *egterg: h_psi : 13.99s CPU 14.33s WALL ( 897 calls) s_psi : 1.52s CPU 1.55s WALL ( 897 calls) g_psi : 0.01s CPU 0.03s WALL ( 702 calls) cdiaghg : 8.77s CPU 8.69s WALL ( 867 calls) cegterg:over : 0.98s CPU 1.00s WALL ( 702 calls) cegterg:upda : 0.61s CPU 0.77s WALL ( 702 calls) cegterg:last : 0.30s CPU 0.34s WALL ( 204 calls) cdiaghg:chol : 0.44s CPU 0.51s WALL ( 867 calls) cdiaghg:inve : 0.33s CPU 0.35s WALL ( 867 calls) cdiaghg:para : 0.49s CPU 0.62s WALL ( 1734 calls) Called by h_psi: h_psi:vloc : 10.56s CPU 11.00s WALL ( 897 calls) h_psi:vnl : 3.36s CPU 3.28s WALL ( 897 calls) add_vuspsi : 1.80s CPU 1.79s WALL ( 897 calls) General routines calbec : 2.00s CPU 1.95s WALL ( 1077 calls) fft : 0.16s CPU 0.15s WALL ( 366 calls) ffts : 0.00s CPU 0.01s WALL ( 96 calls) fftw : 11.03s CPU 11.49s WALL ( 184548 calls) interpolate : 0.05s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 4.59s CPU 4.84s WALL ( 185010 calls) PWSCF : 37.53s CPU 42.97s WALL This run was terminated on: 16:27:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=