Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:52 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 124 36 10 6282 1001 152 Max 125 37 11 6289 1023 155 Sum 4485 1329 373 226279 36449 5497 bravais-lattice index = 14 lattice parameter (alat) = 9.3409 a.u. unit-cell volume = 815.0201 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 9.340916 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Cd 12.00 112.41100 Cd( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 -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 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 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_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 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_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), 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 = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 226279 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 36449 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 262, 122) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6284) G-vector shells 0.01 Mb ( 1000) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 262, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 1.01 Mb ( 272, 2, 122) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 101.98682, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 4.6 total cpu time spent up to now is 14.6 secs total energy = -1073.61946825 Ry Harris-Foulkes estimate = -1073.85597375 Ry estimated scf accuracy < 0.35594784 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.5 total cpu time spent up to now is 21.6 secs total energy = -1073.66888293 Ry Harris-Foulkes estimate = -1073.85361516 Ry estimated scf accuracy < 0.36744255 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.7 secs total energy = -1073.75186311 Ry Harris-Foulkes estimate = -1073.76760883 Ry estimated scf accuracy < 0.03638669 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 3.7 total cpu time spent up to now is 32.0 secs total energy = -1073.75985290 Ry Harris-Foulkes estimate = -1073.76054374 Ry estimated scf accuracy < 0.00165476 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 7.5 total cpu time spent up to now is 41.1 secs total energy = -1073.76066101 Ry Harris-Foulkes estimate = -1073.76072393 Ry estimated scf accuracy < 0.00020427 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.2 total cpu time spent up to now is 45.8 secs total energy = -1073.76069858 Ry Harris-Foulkes estimate = -1073.76070072 Ry estimated scf accuracy < 0.00000607 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 5.1 total cpu time spent up to now is 51.7 secs total energy = -1073.76070043 Ry Harris-Foulkes estimate = -1073.76070053 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 5.0 total cpu time spent up to now is 57.7 secs total energy = -1073.76070063 Ry Harris-Foulkes estimate = -1073.76070062 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 5.0 total cpu time spent up to now is 65.3 secs total energy = -1073.76070065 Ry Harris-Foulkes estimate = -1073.76070065 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 70.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4625 PWs) bands (ev): -48.6242 -48.6242 -48.5842 -48.5842 -48.5842 -48.5842 -48.4562 -48.4562 -48.4562 -48.4562 -48.4562 -48.4562 -23.1095 -23.1095 -23.1095 -23.1095 -23.0798 -23.0798 -22.9285 -22.9285 -22.9285 -22.9285 -22.7935 -22.7935 -22.3121 -22.3121 -22.3121 -22.3121 -22.3027 -22.3027 -22.2667 -22.2667 -22.1260 -22.1260 -22.1260 -22.1260 -22.0723 -22.0723 -22.0723 -22.0723 -22.0333 -22.0333 -21.7221 -21.7221 -21.7188 -21.7188 -21.7188 -21.7188 6.2367 6.2367 6.2367 6.2367 6.2865 6.2865 6.2865 6.2865 6.8984 6.8984 6.8984 6.8984 6.9016 6.9016 6.9562 6.9562 6.9562 6.9562 7.0983 7.0983 7.5772 7.5772 11.0030 11.0030 13.0584 13.0584 13.1570 13.1570 13.1570 13.1570 13.4252 13.4252 13.4252 13.4252 13.6096 13.6096 13.7210 13.7210 13.7210 13.7210 13.7923 13.7923 13.8530 13.8530 13.8530 13.8530 13.8602 13.8602 14.4847 14.4847 15.3201 15.3201 15.3201 15.3201 15.3506 15.3506 15.3906 15.3906 15.3906 15.3906 16.9005 16.9005 16.9216 16.9216 16.9216 16.9216 17.4319 17.4319 17.4319 17.4319 17.8004 17.8005 17.8019 17.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9987 0.9987 0.9875 0.9875 0.8071 0.8071 0.8071 0.8071 0.0000 0.0000 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 0.2000 ( 4597 PWs) bands (ev): -48.6179 -48.6179 -48.5870 -48.5870 -48.5746 -48.5746 -48.4696 -48.4696 -48.4562 -48.4562 -48.4562 -48.4562 -23.1081 -23.1081 -23.0962 -23.0962 -23.0537 -23.0537 -22.9304 -22.9304 -22.9190 -22.9190 -22.8044 -22.8044 -22.3105 -22.3105 -22.3072 -22.3072 -22.2843 -22.2843 -22.2484 -22.2484 -22.1451 -22.1451 -22.1186 -22.1186 -22.0706 -22.0706 -22.0681 -22.0681 -22.0388 -22.0388 -21.7957 -21.7957 -21.7213 -21.7213 -21.7193 -21.7193 6.2348 6.2348 6.2426 6.2426 6.2799 6.2799 6.2844 6.2844 6.8858 6.8858 6.9016 6.9016 6.9120 6.9120 6.9404 6.9404 6.9486 6.9486 7.0678 7.0678 7.8600 7.8600 10.7214 10.7214 12.6995 12.6995 13.0332 13.0332 13.1710 13.1710 13.2320 13.2320 13.6433 13.6433 13.6575 13.6575 13.7051 13.7051 13.9437 13.9437 13.9623 13.9623 13.9758 13.9758 14.0177 14.0177 14.0826 14.0826 14.5963 14.5963 15.2979 15.2979 15.3895 15.3895 15.4018 15.4018 15.4394 15.4394 15.4554 15.4554 16.8908 16.8908 16.9097 16.9097 16.9097 16.9097 17.2651 17.2651 17.3092 17.3092 17.7195 17.7195 17.7384 17.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8193 0.8193 0.6469 0.6469 0.1035 0.1035 0.0344 0.0344 0.0000 0.0000 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 0.4000 ( 4576 PWs) bands (ev): -48.6057 -48.6057 -48.5947 -48.5947 -48.5450 -48.5450 -48.5041 -48.5041 -48.4562 -48.4562 -48.4562 -48.4562 -23.1042 -23.1042 -23.0987 -23.0987 -22.9803 -22.9803 -22.9416 -22.9416 -22.8864 -22.8864 -22.8373 -22.8373 -22.3076 -22.3076 -22.3062 -22.3062 -22.2334 -22.2334 -22.1860 -22.1860 -22.1641 -22.1641 -22.0974 -22.0974 -22.0820 -22.0820 -22.0584 -22.0584 -22.0485 -22.0485 -21.9770 -21.9770 -21.7213 -21.7213 -21.7204 -21.7204 6.2297 6.2297 6.2358 6.2358 6.2817 6.2817 6.2849 6.2849 6.8631 6.8631 6.8781 6.8781 6.9338 6.9338 6.9373 6.9373 6.9519 6.9519 7.0050 7.0050 8.6688 8.6688 9.7994 9.7994 12.3237 12.3237 12.5262 12.5262 13.2642 13.2642 13.2925 13.2925 13.6443 13.6443 13.6639 13.6639 14.0837 14.0837 14.1383 14.1383 14.4525 14.4525 14.4554 14.4554 14.5493 14.5493 14.7333 14.7333 14.8727 14.8727 15.1532 15.1532 15.2412 15.2412 15.2430 15.2430 15.3779 15.3779 15.4210 15.4210 16.5731 16.5731 16.8943 16.8943 16.9290 16.9290 16.9353 16.9353 17.0924 17.0924 17.1294 17.1294 17.6702 17.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9141 0.9141 0.3094 0.3094 0.0000 0.0000 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 0.2000 0.2000 ( 4597 PWs) bands (ev): -48.6114 -48.6114 -48.5826 -48.5826 -48.5722 -48.5722 -48.4708 -48.4708 -48.4685 -48.4685 -48.4562 -48.4562 -23.1026 -23.1026 -23.0652 -23.0652 -23.0484 -23.0484 -22.9271 -22.9271 -22.9160 -22.9160 -22.8145 -22.8145 -22.3113 -22.3113 -22.2853 -22.2853 -22.2754 -22.2754 -22.2367 -22.2367 -22.1473 -22.1473 -22.1258 -22.1258 -22.0706 -22.0706 -22.0662 -22.0662 -22.0416 -22.0416 -21.7986 -21.7986 -21.7937 -21.7937 -21.7204 -21.7204 6.2343 6.2343 6.2437 6.2437 6.2724 6.2724 6.2796 6.2796 6.8742 6.8742 6.8944 6.8944 6.9149 6.9149 6.9312 6.9312 6.9511 6.9511 7.0430 7.0430 8.1387 8.1387 10.6462 10.6462 12.2741 12.2741 12.9634 12.9634 13.1097 13.1097 13.3115 13.3115 13.5761 13.5761 13.8183 13.8183 13.8404 13.8404 13.9058 13.9058 14.0268 14.0268 14.1021 14.1021 14.1805 14.1805 14.3444 14.3444 14.6835 14.6835 15.3417 15.3417 15.3476 15.3476 15.4115 15.4115 15.4259 15.4259 15.6486 15.6486 16.7833 16.7833 16.7877 16.7877 16.9569 16.9569 17.0761 17.0761 17.3094 17.3094 17.6142 17.6142 17.6320 17.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.9900 0.9900 0.4737 0.4737 0.2381 0.2381 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 4582 PWs) bands (ev): -48.6012 -48.6012 -48.5854 -48.5854 -48.5454 -48.5454 -48.5044 -48.5044 -48.4696 -48.4696 -48.4562 -48.4562 -23.1020 -23.1020 -23.0582 -23.0582 -22.9779 -22.9779 -22.9366 -22.9366 -22.8900 -22.8900 -22.8452 -22.8452 -22.3108 -22.3108 -22.2756 -22.2756 -22.2230 -22.2230 -22.1795 -22.1795 -22.1641 -22.1641 -22.1125 -22.1125 -22.0817 -22.0817 -22.0630 -22.0630 -22.0440 -22.0440 -21.9765 -21.9765 -21.7966 -21.7966 -21.7207 -21.7207 6.2260 6.2260 6.2335 6.2335 6.2729 6.2729 6.2766 6.2766 6.8417 6.8417 6.8872 6.8872 6.9116 6.9116 6.9358 6.9358 6.9612 6.9612 6.9986 6.9986 8.9263 8.9263 9.9900 9.9900 11.9845 11.9845 12.3723 12.3723 13.1613 13.1613 13.4663 13.4663 13.7250 13.7250 13.7778 13.7778 14.0876 14.0876 14.2730 14.2730 14.2937 14.2937 14.3252 14.3252 14.6664 14.6664 14.8333 14.8333 14.8880 14.8880 15.2364 15.2364 15.2782 15.2782 15.3485 15.3485 15.4368 15.4368 15.7216 15.7216 16.4985 16.4985 16.6395 16.6395 16.8053 16.8053 16.8213 16.8213 16.9798 16.9798 17.3262 17.3262 17.4080 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9893 0.9893 0.1227 0.1227 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 4560 PWs) bands (ev): -48.5980 -48.5980 -48.5582 -48.5582 -48.5413 -48.5413 -48.5091 -48.5091 -48.4998 -48.4998 -48.4562 -48.4562 -23.1025 -23.1025 -22.9851 -22.9851 -22.9639 -22.9639 -22.9288 -22.9288 -22.8952 -22.8952 -22.8695 -22.8695 -22.3104 -22.3104 -22.2046 -22.2046 -22.1785 -22.1785 -22.1727 -22.1727 -22.1564 -22.1564 -22.1331 -22.1331 -22.0906 -22.0906 -22.0665 -22.0665 -22.0402 -22.0402 -21.9836 -21.9836 -21.9664 -21.9664 -21.7212 -21.7212 6.2102 6.2102 6.2219 6.2219 6.2673 6.2673 6.2696 6.2696 6.8145 6.8145 6.8854 6.8854 6.8949 6.8949 6.9265 6.9265 6.9612 6.9612 7.0085 7.0085 9.6264 9.6264 10.2823 10.2823 11.2880 11.2880 11.6954 11.6954 13.4882 13.4882 13.8009 13.8009 13.8340 13.8340 14.0578 14.0578 14.1007 14.1007 14.1514 14.1514 14.2139 14.2139 14.4632 14.4632 14.5152 14.5152 14.6307 14.6307 15.3209 15.3209 15.5042 15.5042 15.5461 15.5461 15.5714 15.5714 15.7213 15.7213 16.0430 16.0430 16.3185 16.3185 16.3491 16.3491 16.3757 16.3757 16.6356 16.6356 16.6603 16.6603 16.8186 16.8186 17.1706 17.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 4584 PWs) bands (ev): -48.6037 -48.6037 -48.5746 -48.5746 -48.5746 -48.5746 -48.4706 -48.4706 -48.4706 -48.4706 -48.4678 -48.4678 -23.0650 -23.0650 -23.0632 -23.0632 -23.0456 -23.0456 -22.9229 -22.9229 -22.9150 -22.9150 -22.8239 -22.8239 -22.2995 -22.2995 -22.2711 -22.2711 -22.2705 -22.2705 -22.2273 -22.2273 -22.1462 -22.1462 -22.1315 -22.1315 -22.0789 -22.0789 -22.0588 -22.0588 -22.0454 -22.0454 -21.8059 -21.8059 -21.7956 -21.7956 -21.7872 -21.7872 6.2369 6.2369 6.2431 6.2431 6.2660 6.2660 6.2698 6.2698 6.8776 6.8776 6.8813 6.8813 6.9005 6.9005 6.9360 6.9360 6.9492 6.9492 7.0171 7.0171 8.4143 8.4143 10.6306 10.6306 12.4562 12.4562 12.5067 12.5067 12.8595 12.8595 13.4860 13.4860 13.5307 13.5307 13.8380 13.8380 13.8604 13.8604 13.8855 13.8855 14.2383 14.2383 14.2706 14.2706 14.3990 14.3990 14.4179 14.4179 14.7885 14.7885 15.3715 15.3715 15.3873 15.3873 15.4248 15.4248 15.5352 15.5352 15.5508 15.5508 16.6179 16.6179 16.6258 16.6258 16.9972 16.9972 17.1386 17.1386 17.1430 17.1430 17.5357 17.5357 17.5858 17.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 0.8422 0.8422 0.2527 0.2527 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4578 PWs) bands (ev): -48.5911 -48.5911 -48.5814 -48.5814 -48.5460 -48.5460 -48.5047 -48.5047 -48.4701 -48.4701 -48.4693 -48.4693 -23.0615 -23.0615 -23.0555 -23.0555 -22.9760 -22.9760 -22.9327 -22.9327 -22.8931 -22.8931 -22.8525 -22.8525 -22.2944 -22.2944 -22.2644 -22.2644 -22.2139 -22.2139 -22.1734 -22.1734 -22.1646 -22.1646 -22.1164 -22.1164 -22.0901 -22.0901 -22.0597 -22.0597 -22.0474 -22.0474 -21.9768 -21.9768 -21.8042 -21.8042 -21.7884 -21.7884 6.2275 6.2275 6.2330 6.2330 6.2628 6.2628 6.2665 6.2665 6.8452 6.8452 6.8755 6.8755 6.9061 6.9061 6.9371 6.9371 6.9532 6.9532 6.9749 6.9749 9.1797 9.1797 10.1635 10.1635 12.0050 12.0050 12.3309 12.3309 12.9449 12.9449 13.3345 13.3345 13.7709 13.7709 13.9065 13.9065 14.1116 14.1116 14.1729 14.1729 14.3749 14.3749 14.4665 14.4665 14.5850 14.5850 14.9399 14.9399 15.0823 15.0823 15.1144 15.1144 15.2767 15.2767 15.4373 15.4373 15.6244 15.6244 15.7346 15.7346 16.2995 16.2995 16.4187 16.4187 16.7376 16.7376 16.7643 16.7643 17.1157 17.1157 17.1948 17.1948 17.3604 17.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1193 0.1193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 4565 PWs) bands (ev): -48.5849 -48.5849 -48.5561 -48.5561 -48.5427 -48.5427 -48.5085 -48.5085 -48.5011 -48.5011 -48.4698 -48.4698 -23.0588 -23.0588 -22.9813 -22.9813 -22.9651 -22.9651 -22.9271 -22.9271 -22.8989 -22.8989 -22.8749 -22.8749 -22.2843 -22.2843 -22.1984 -22.1984 -22.1769 -22.1769 -22.1690 -22.1690 -22.1578 -22.1578 -22.1249 -22.1249 -22.0972 -22.0972 -22.0651 -22.0651 -22.0487 -22.0487 -21.9883 -21.9883 -21.9639 -21.9639 -21.7957 -21.7957 6.2163 6.2163 6.2262 6.2262 6.2545 6.2545 6.2584 6.2584 6.8318 6.8318 6.8768 6.8768 6.8911 6.8911 6.9204 6.9204 6.9437 6.9437 6.9671 6.9671 9.8476 9.8476 10.4100 10.4100 11.5990 11.5990 11.8873 11.8873 13.0872 13.0872 13.4515 13.4515 13.7961 13.7961 14.0779 14.0779 14.1920 14.1920 14.2738 14.2738 14.3977 14.3977 14.4394 14.4394 14.6110 14.6110 14.7387 14.7387 15.2586 15.2586 15.3756 15.3756 15.5266 15.5266 15.7040 15.7040 15.7336 15.7336 15.8125 15.8125 16.1008 16.1008 16.1699 16.1699 16.4794 16.4794 16.5793 16.5793 16.8142 16.8142 17.0766 17.0766 17.1277 17.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9263 0.9263 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 4593 PWs) bands (ev): -48.5545 -48.5545 -48.5467 -48.5467 -48.5467 -48.5467 -48.5066 -48.5066 -48.5066 -48.5066 -48.5026 -48.5026 -22.9762 -22.9762 -22.9702 -22.9702 -22.9671 -22.9671 -22.9225 -22.9225 -22.9107 -22.9107 -22.8938 -22.8938 -22.2130 -22.2130 -22.1788 -22.1788 -22.1661 -22.1661 -22.1611 -22.1611 -22.1529 -22.1529 -22.1106 -22.1106 -22.1040 -22.1040 -22.0675 -22.0675 -22.0658 -22.0658 -22.0049 -22.0049 -21.9674 -21.9674 -21.9547 -21.9547 6.2254 6.2254 6.2262 6.2262 6.2386 6.2386 6.2396 6.2396 6.8629 6.8629 6.8680 6.8680 6.8779 6.8779 6.8990 6.8990 6.9183 6.9183 6.9188 6.9188 10.3667 10.3667 10.6253 10.6253 12.1464 12.1464 12.3626 12.3626 12.4090 12.4090 13.2531 13.2531 13.3043 13.3043 13.7496 13.7496 14.4196 14.4196 14.4463 14.4463 14.4542 14.4542 14.6636 14.6636 14.8013 14.8013 14.8136 14.8136 15.2603 15.2603 15.2649 15.2649 15.6376 15.6376 15.6812 15.6812 15.7549 15.7549 15.7663 15.7663 16.0418 16.0418 16.0433 16.0433 16.3058 16.3058 16.3068 16.3068 17.0294 17.0294 17.0519 17.0519 17.0536 17.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 4582 PWs) bands (ev): -48.6012 -48.6012 -48.5854 -48.5854 -48.5454 -48.5454 -48.5044 -48.5044 -48.4696 -48.4696 -48.4562 -48.4562 -23.1020 -23.1020 -23.0582 -23.0582 -22.9779 -22.9779 -22.9366 -22.9366 -22.8900 -22.8900 -22.8452 -22.8452 -22.3108 -22.3108 -22.2756 -22.2756 -22.2230 -22.2230 -22.1795 -22.1795 -22.1641 -22.1641 -22.1125 -22.1125 -22.0817 -22.0817 -22.0630 -22.0630 -22.0440 -22.0440 -21.9765 -21.9765 -21.7966 -21.7966 -21.7207 -21.7207 6.2260 6.2260 6.2335 6.2335 6.2729 6.2729 6.2766 6.2766 6.8417 6.8417 6.8872 6.8872 6.9116 6.9116 6.9359 6.9359 6.9612 6.9612 6.9986 6.9986 8.9263 8.9263 9.9900 9.9900 11.9845 11.9845 12.3723 12.3723 13.1613 13.1613 13.4662 13.4662 13.7250 13.7250 13.7778 13.7778 14.0876 14.0876 14.2730 14.2730 14.2937 14.2937 14.3252 14.3252 14.6664 14.6664 14.8333 14.8333 14.8880 14.8880 15.2364 15.2364 15.2782 15.2782 15.3485 15.3485 15.4368 15.4368 15.7216 15.7216 16.4985 16.4985 16.6395 16.6395 16.8053 16.8053 16.8213 16.8213 16.9798 16.9798 17.3262 17.3262 17.4080 17.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9893 0.9893 0.1227 0.1227 0.0000 0.0000 0.0000 0.0000 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 15.4101 ev ! total energy = -1073.76070065 Ry Harris-Foulkes estimate = -1073.76070065 Ry estimated scf accuracy < 8.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -324.77893677 Ry hartree contribution = 221.65474950 Ry xc contribution = -167.73676149 Ry ewald contribution = -802.89866856 Ry smearing contrib. (-TS) = -0.00108333 Ry convergence has been achieved in 10 iterations Writing output data file V3Cd.save init_run : 1.93s CPU 2.15s WALL ( 1 calls) electrons : 62.67s CPU 66.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.32s CPU 54.37s WALL ( 11 calls) sum_band : 7.29s CPU 8.24s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.97s CPU 3.17s WALL ( 11 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.08s WALL ( 253 calls) cegterg : 51.95s CPU 52.74s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.19s WALL ( 121 calls) addusdens : 1.40s CPU 2.31s WALL ( 11 calls) Called by *egterg: h_psi : 25.20s CPU 25.55s WALL ( 657 calls) s_psi : 3.80s CPU 3.81s WALL ( 657 calls) g_psi : 0.03s CPU 0.05s WALL ( 525 calls) cdiaghg : 19.14s CPU 19.44s WALL ( 635 calls) cegterg:over : 1.91s CPU 1.90s WALL ( 525 calls) cegterg:upda : 1.61s CPU 1.61s WALL ( 525 calls) cegterg:last : 0.48s CPU 0.50s WALL ( 122 calls) cdiaghg:chol : 1.16s CPU 1.22s WALL ( 635 calls) cdiaghg:inve : 0.96s CPU 0.94s WALL ( 635 calls) cdiaghg:para : 1.64s CPU 1.68s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 19.76s CPU 20.02s WALL ( 657 calls) h_psi:vnl : 5.38s CPU 5.46s WALL ( 657 calls) add_vuspsi : 2.99s CPU 3.10s WALL ( 657 calls) General routines calbec : 3.21s CPU 3.13s WALL ( 778 calls) fft : 0.47s CPU 0.47s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 20.43s CPU 20.79s WALL ( 209636 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 6.97s CPU 7.03s WALL ( 210059 calls) PWSCF : 1m 7.54s CPU 1m13.54s WALL This run was terminated on: 16:55: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=