Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:18:23 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 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 47 20 5 3613 1057 151 Max 48 21 6 3618 1075 166 Sum 3403 1507 421 260281 76811 11477 bravais-lattice index = 14 lattice parameter (alat) = 10.6505 a.u. unit-cell volume = 1709.3635 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 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)= 10.650496 celldm(2)= 1.000000 celldm(3)= 1.633783 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 1.633783 ) 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 0.612076 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Hf 12.00 178.49000 Hf( 1.00) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8168914 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8168914 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2040255), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2040255), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2040255), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2040255), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2040255), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2040255), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2040255), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 260281 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 76811 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 278, 202) NL pseudopotentials 1.15 Mb ( 139, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3617) G-vector shells 0.01 Mb ( 1775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 278, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 167.99067, renormalised to 168.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 3.1 total cpu time spent up to now is 43.2 secs total energy = -1283.26325866 Ry Harris-Foulkes estimate = -1284.46255084 Ry estimated scf accuracy < 1.74613059 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.5 total cpu time spent up to now is 68.1 secs total energy = -1283.26320711 Ry Harris-Foulkes estimate = -1284.92256443 Ry estimated scf accuracy < 3.79919129 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.6 total cpu time spent up to now is 88.9 secs total energy = -1283.98348157 Ry Harris-Foulkes estimate = -1284.00664922 Ry estimated scf accuracy < 0.05046802 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 6.4 total cpu time spent up to now is 124.2 secs total energy = -1284.01045444 Ry Harris-Foulkes estimate = -1284.02047552 Ry estimated scf accuracy < 0.02101672 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.9 total cpu time spent up to now is 143.9 secs total energy = -1284.01320772 Ry Harris-Foulkes estimate = -1284.01873390 Ry estimated scf accuracy < 0.01729748 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.6 total cpu time spent up to now is 157.2 secs total energy = -1284.01570386 Ry Harris-Foulkes estimate = -1284.01601228 Ry estimated scf accuracy < 0.00060576 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 5.6 total cpu time spent up to now is 186.2 secs total energy = -1284.01604085 Ry Harris-Foulkes estimate = -1284.01614959 Ry estimated scf accuracy < 0.00026236 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 201.6 secs total energy = -1284.01608680 Ry Harris-Foulkes estimate = -1284.01609668 Ry estimated scf accuracy < 0.00002948 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.9 total cpu time spent up to now is 218.0 secs total energy = -1284.01609205 Ry Harris-Foulkes estimate = -1284.01609235 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 4.2 total cpu time spent up to now is 247.3 secs total energy = -1284.01609279 Ry Harris-Foulkes estimate = -1284.01609283 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 2.4 total cpu time spent up to now is 263.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9609 PWs) bands (ev): -43.9964 -43.9964 -43.9958 -43.9958 -43.7803 -43.7803 -43.7801 -43.7801 -18.3319 -18.3319 -18.3263 -18.3263 -18.1173 -18.1173 -18.1172 -18.1172 -10.6543 -10.6543 -10.6347 -10.6347 -10.6309 -10.6309 -10.6285 -10.6285 -10.4453 -10.4453 -10.4434 -10.4434 -10.4135 -10.4135 -10.4025 -10.4025 8.3350 8.3350 10.3554 10.3554 10.3845 10.3845 11.1072 11.1072 11.1310 11.1310 11.2009 11.2009 11.2802 11.2802 11.2882 11.2882 11.4046 11.4046 11.4486 11.4486 11.6112 11.6112 11.7325 11.7325 11.8320 11.8320 12.0929 12.0929 12.1938 12.1938 12.3328 12.3328 12.4566 12.4566 12.5942 12.5942 12.6772 12.6772 12.9804 12.9804 13.0244 13.0244 13.0300 13.0300 13.1989 13.1989 13.2546 13.2546 13.4748 13.4748 13.5805 13.5805 13.7534 13.7534 13.9798 13.9798 14.0632 14.0632 14.0955 14.0955 14.2546 14.2546 14.4862 14.4862 14.5084 14.5084 14.5755 14.5755 14.5876 14.5876 14.7077 14.7077 14.8425 14.8425 14.8594 14.8594 15.1038 15.1038 15.1051 15.1051 15.2423 15.2423 15.2502 15.2502 15.4788 15.4788 15.6012 15.6012 15.6722 15.6722 15.6915 15.6915 15.8380 15.8380 15.9429 15.9429 16.1537 16.1537 16.4207 16.4207 16.4700 16.4700 16.4756 16.4756 16.5627 16.5627 16.5640 16.5640 16.7094 16.7094 16.9607 16.9607 17.6411 17.6411 17.7544 17.7544 17.8795 17.8795 17.8850 17.8850 18.0660 18.0660 18.0736 18.0736 18.1409 18.1409 18.1804 18.1804 18.2364 18.2364 18.3408 18.3408 18.4716 18.4716 18.4832 18.4832 18.6323 18.6323 18.9476 18.9476 19.0902 19.0902 19.1664 19.1664 19.7740 19.7740 19.9342 19.9342 20.1423 20.1423 20.1824 20.1824 20.3295 20.3295 20.3661 20.3661 20.5222 20.5222 20.6090 20.6090 20.6629 20.6629 20.9202 20.9202 21.8164 21.8164 21.8312 21.8312 21.8888 21.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8398 0.8398 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 9590 PWs) bands (ev): -43.9962 -43.9962 -43.9959 -43.9959 -43.7803 -43.7803 -43.7802 -43.7802 -18.3305 -18.3305 -18.3275 -18.3275 -18.1173 -18.1173 -18.1172 -18.1172 -10.6484 -10.6484 -10.6366 -10.6366 -10.6331 -10.6331 -10.6299 -10.6299 -10.4449 -10.4449 -10.4439 -10.4439 -10.4108 -10.4108 -10.4053 -10.4053 8.6186 8.6186 9.3944 9.3944 10.9911 10.9911 11.1281 11.1281 11.3324 11.3324 11.4212 11.4212 11.4458 11.4458 11.4800 11.4800 11.5724 11.5724 11.6009 11.6009 11.6575 11.6575 11.7636 11.7636 11.8342 11.8342 11.8543 11.8543 11.9814 11.9814 11.9847 11.9847 12.2443 12.2443 12.3293 12.3293 12.3486 12.3486 12.4416 12.4416 12.4417 12.4417 12.4898 12.4898 13.5584 13.5584 13.6066 13.6066 13.6086 13.6086 13.6568 13.6568 14.0535 14.0535 14.1063 14.1063 14.2306 14.2306 14.4480 14.4480 14.4751 14.4751 14.5098 14.5098 14.6262 14.6262 14.6605 14.6605 14.7280 14.7280 14.8940 14.8940 15.0682 15.0682 15.0927 15.0927 15.2113 15.2113 15.3453 15.3453 15.3849 15.3849 15.5297 15.5297 15.5334 15.5334 15.5754 15.5754 15.6307 15.6307 15.8030 15.8030 15.8819 15.8819 15.9745 15.9745 16.0357 16.0357 16.5266 16.5266 16.5879 16.5879 16.6039 16.6039 16.7140 16.7140 16.7728 16.7729 16.8168 16.8168 16.8652 16.8652 17.0149 17.0149 17.0162 17.0162 17.0302 17.0302 17.3361 17.3361 17.3664 17.3664 17.5922 17.5922 17.9943 17.9943 18.0048 18.0048 18.1870 18.1870 18.1889 18.1889 18.2671 18.2671 18.5052 18.5052 19.1007 19.1007 19.3216 19.3216 19.3895 19.3895 19.5910 19.5910 19.8346 19.8346 19.9168 19.9168 20.0608 20.0608 20.3090 20.3090 20.3859 20.3859 20.4314 20.4314 20.5541 20.5541 20.6623 20.6623 20.8002 20.8002 20.8514 20.8514 21.3115 21.3115 21.4282 21.4282 22.6063 22.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 9597 PWs) bands (ev): -43.9962 -43.9962 -43.9957 -43.9957 -43.7802 -43.7802 -43.7800 -43.7800 -18.3326 -18.3326 -18.3275 -18.3275 -18.1183 -18.1183 -18.1183 -18.1183 -10.6551 -10.6551 -10.6393 -10.6393 -10.6340 -10.6340 -10.6316 -10.6316 -10.4501 -10.4501 -10.4477 -10.4477 -10.4146 -10.4146 -10.4045 -10.4045 8.5888 8.5888 10.5840 10.5840 10.6156 10.6156 11.2023 11.2023 11.3107 11.3107 11.3471 11.3471 11.4027 11.4027 11.4528 11.4528 11.5530 11.5530 11.5900 11.5900 11.7433 11.7433 11.8880 11.8880 11.9971 11.9971 12.2054 12.2054 12.3631 12.3631 12.4879 12.4879 12.5847 12.5847 12.7135 12.7135 12.8182 12.8182 12.9488 12.9488 13.0400 13.0400 13.0745 13.0745 13.1665 13.1665 13.2699 13.2699 13.3992 13.3992 13.5747 13.5747 13.7398 13.7398 13.9509 13.9509 14.0013 14.0013 14.0715 14.0715 14.1480 14.1480 14.3074 14.3074 14.4147 14.4147 14.5263 14.5263 14.6088 14.6088 14.7009 14.7009 14.7626 14.7626 14.8513 14.8513 15.0328 15.0328 15.0735 15.0735 15.1294 15.1294 15.2685 15.2685 15.4453 15.4453 15.5742 15.5742 15.5916 15.5916 15.6447 15.6447 15.8426 15.8426 15.9930 15.9930 16.0157 16.0157 16.1283 16.1283 16.2604 16.2604 16.3752 16.3752 16.4186 16.4186 16.4819 16.4819 16.6607 16.6607 16.7007 16.7007 16.8803 16.8803 17.1175 17.1175 17.1957 17.1957 17.3186 17.3186 17.4923 17.4923 17.7092 17.7092 17.7191 17.7191 17.8262 17.8262 17.9497 17.9497 18.0277 18.0277 18.1478 18.1478 18.5730 18.5730 18.7253 18.7253 19.1492 19.1492 19.3057 19.3057 19.5832 19.5832 19.6601 19.6601 19.7715 19.7715 20.1904 20.1904 20.2039 20.2039 20.3335 20.3335 20.5052 20.5052 20.5725 20.5725 20.6683 20.6683 21.1351 21.1351 21.5955 21.5955 21.7146 21.7146 21.7741 21.7741 21.9173 21.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2040 ( 9593 PWs) bands (ev): -43.9961 -43.9961 -43.9958 -43.9958 -43.7802 -43.7802 -43.7801 -43.7801 -18.3313 -18.3313 -18.3288 -18.3288 -18.1183 -18.1183 -18.1183 -18.1183 -10.6498 -10.6498 -10.6395 -10.6395 -10.6370 -10.6370 -10.6336 -10.6336 -10.4495 -10.4495 -10.4484 -10.4484 -10.4121 -10.4121 -10.4071 -10.4071 8.8661 8.8661 9.6288 9.6288 11.2156 11.2156 11.3138 11.3138 11.3979 11.3979 11.5189 11.5189 11.5693 11.5693 11.6483 11.6483 11.7205 11.7205 11.7491 11.7491 11.7569 11.7569 11.8835 11.8835 11.9830 11.9830 12.0382 12.0382 12.1094 12.1094 12.1633 12.1633 12.3334 12.3334 12.4071 12.4071 12.4406 12.4406 12.5389 12.5389 12.5591 12.5591 12.6088 12.6088 13.5439 13.5439 13.5796 13.5796 13.6113 13.6113 13.6891 13.6891 14.0276 14.0276 14.0752 14.0752 14.1969 14.1969 14.3398 14.3398 14.3946 14.3946 14.4977 14.4977 14.5700 14.5700 14.6098 14.6098 14.6877 14.6877 14.8351 14.8351 14.9241 14.9241 14.9576 14.9576 15.1337 15.1337 15.2304 15.2304 15.2990 15.2990 15.4074 15.4074 15.5162 15.5162 15.5645 15.5645 15.6718 15.6718 15.7098 15.7098 15.7557 15.7557 15.8204 15.8204 15.9033 15.9033 16.1261 16.1261 16.2742 16.2742 16.4272 16.4272 16.4883 16.4883 16.5416 16.5416 16.6822 16.6822 16.7027 16.7027 16.7611 16.7611 16.8133 16.8133 16.9150 16.9150 17.0752 17.0752 17.1421 17.1421 17.3944 17.3944 17.4348 17.4348 17.5930 17.5930 17.7510 17.7510 17.8249 17.8249 17.9058 17.9058 18.0989 18.0989 19.3514 19.3514 19.5154 19.5154 19.5827 19.5827 19.6924 19.6924 19.7805 19.7805 19.9306 19.9306 20.1280 20.1280 20.1855 20.1855 20.3734 20.3734 20.4936 20.4936 20.6045 20.6045 20.8191 20.8191 21.0079 21.0079 21.0678 21.0678 21.3727 21.3727 21.4923 21.4923 22.2383 22.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9586 PWs) bands (ev): -43.9959 -43.9959 -43.9956 -43.9956 -43.7800 -43.7800 -43.7798 -43.7798 -18.3338 -18.3338 -18.3303 -18.3303 -18.1206 -18.1206 -18.1202 -18.1202 -10.6563 -10.6563 -10.6471 -10.6471 -10.6442 -10.6442 -10.6358 -10.6358 -10.4603 -10.4603 -10.4559 -10.4559 -10.4167 -10.4167 -10.4082 -10.4082 9.2997 9.2997 11.0515 11.0515 11.1497 11.1497 11.2406 11.2406 11.6633 11.6633 11.7897 11.7897 11.8039 11.8039 11.8515 11.8515 11.9188 11.9188 11.9747 11.9747 11.9770 11.9770 12.2640 12.2640 12.4258 12.4258 12.5177 12.5177 12.7721 12.7721 12.8347 12.8347 12.8698 12.8698 12.8948 12.8948 12.9595 12.9595 13.0093 13.0093 13.0877 13.0877 13.1238 13.1238 13.1839 13.1839 13.3161 13.3161 13.4075 13.4075 13.4912 13.4912 13.5691 13.5691 13.7993 13.7993 13.8880 13.8880 13.9111 13.9111 14.0447 14.0447 14.1146 14.1146 14.2291 14.2291 14.3260 14.3260 14.4285 14.4285 14.4994 14.4994 14.6521 14.6521 14.7730 14.7730 14.8753 14.8753 14.9141 14.9141 14.9881 14.9881 15.0229 15.0229 15.2377 15.2377 15.3056 15.3056 15.4083 15.4083 15.4733 15.4733 15.5362 15.5362 15.6623 15.6623 15.7044 15.7044 15.8317 15.8317 15.9278 15.9278 15.9404 15.9404 16.0506 16.0506 16.0596 16.0596 16.1125 16.1125 16.2271 16.2271 16.3227 16.3227 16.4349 16.4349 16.5155 16.5155 16.8406 16.8406 16.9781 16.9781 17.1247 17.1247 17.1529 17.1529 17.2805 17.2805 17.4444 17.4444 17.6723 17.6723 18.0190 18.0190 18.0483 18.0483 18.6436 18.6436 19.4002 19.4002 19.5328 19.5328 19.7316 19.7316 19.7966 19.7966 19.9394 19.9394 20.0350 20.0350 20.0453 20.0453 20.2374 20.2374 20.3748 20.3748 20.4288 20.4288 20.5355 20.5355 20.8142 20.8142 20.9799 20.9799 21.4201 21.4201 21.5527 21.5527 21.6258 21.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2040 ( 9594 PWs) bands (ev): -43.9959 -43.9959 -43.9957 -43.9957 -43.7800 -43.7800 -43.7799 -43.7799 -18.3329 -18.3329 -18.3312 -18.3312 -18.1205 -18.1205 -18.1204 -18.1204 -10.6534 -10.6534 -10.6480 -10.6480 -10.6436 -10.6436 -10.6386 -10.6386 -10.4592 -10.4592 -10.4571 -10.4571 -10.4146 -10.4146 -10.4103 -10.4103 9.5519 9.5519 10.2523 10.2523 11.1885 11.1885 11.4333 11.4333 11.8349 11.8349 11.8994 11.8994 11.9161 11.9161 12.0079 12.0079 12.0690 12.0690 12.0999 12.0999 12.1211 12.1211 12.2574 12.2574 12.3706 12.3706 12.4036 12.4036 12.4872 12.4872 12.5440 12.5440 12.6010 12.6010 12.6586 12.6586 12.7021 12.7021 12.8577 12.8577 12.8943 12.8943 12.9855 12.9855 13.4126 13.4126 13.4906 13.4906 13.5667 13.5667 13.6703 13.6703 13.7951 13.7951 13.9236 13.9236 14.0151 14.0151 14.1168 14.1168 14.1649 14.1649 14.2893 14.2893 14.3415 14.3415 14.3879 14.3879 14.5013 14.5013 14.5569 14.5569 14.6745 14.6745 14.7461 14.7461 14.8425 14.8425 14.9488 14.9488 15.0193 15.0193 15.1773 15.1773 15.2605 15.2605 15.2999 15.2999 15.3733 15.3733 15.4011 15.4011 15.5063 15.5063 15.6485 15.6485 15.6848 15.6848 15.7598 15.7598 15.8111 15.8111 15.9115 15.9115 15.9639 15.9639 16.0810 16.0810 16.1950 16.1950 16.2886 16.2886 16.3514 16.3514 16.4883 16.4883 16.5928 16.5928 16.7103 16.7103 16.7851 16.7851 16.9336 16.9336 16.9475 16.9475 17.0234 17.0234 17.2636 17.2636 17.6459 17.6459 17.8838 17.8838 18.1614 18.1614 18.9442 18.9442 19.3066 19.3066 19.5977 19.5977 19.6684 19.6684 19.7405 19.7405 19.8624 19.8624 19.9542 19.9542 20.0617 20.0617 20.3302 20.3302 20.3928 20.3928 20.4628 20.4628 20.6020 20.6020 20.6948 20.6948 20.9468 20.9468 21.5473 21.5473 21.6382 21.6382 21.8609 21.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9604 PWs) bands (ev): -43.9958 -43.9958 -43.9956 -43.9956 -43.7799 -43.7799 -43.7797 -43.7797 -18.3341 -18.3341 -18.3320 -18.3320 -18.1217 -18.1217 -18.1213 -18.1213 -10.6559 -10.6559 -10.6512 -10.6512 -10.6503 -10.6503 -10.6381 -10.6381 -10.4656 -10.4656 -10.4601 -10.4601 -10.4178 -10.4178 -10.4100 -10.4100 10.2350 10.2350 10.3407 10.3407 11.5173 11.5173 11.6602 11.6602 11.7826 11.7826 11.8544 11.8544 12.1723 12.1723 12.2298 12.2298 12.3315 12.3315 12.3655 12.3655 12.3924 12.3924 12.4547 12.4547 12.4727 12.4727 12.5717 12.5717 12.8022 12.8022 12.8665 12.8665 12.8681 12.8681 12.9773 12.9773 12.9900 12.9900 13.1968 13.1968 13.2348 13.2348 13.2423 13.2423 13.3555 13.3555 13.4069 13.4069 13.4942 13.4942 13.5267 13.5267 13.6067 13.6067 13.8234 13.8234 13.8491 13.8491 13.8742 13.8742 13.9051 13.9051 14.0519 14.0519 14.0952 14.0952 14.1848 14.1848 14.1947 14.1947 14.3223 14.3223 14.4225 14.4225 14.4642 14.4642 14.4667 14.4667 14.6690 14.6690 14.7596 14.7596 14.7853 14.7853 14.9578 14.9578 15.0314 15.0314 15.0435 15.0435 15.1846 15.1846 15.3522 15.3522 15.4394 15.4394 15.5800 15.5800 15.6620 15.6620 15.7064 15.7064 15.7930 15.7930 15.8318 15.8318 16.0080 16.0080 16.0678 16.0678 16.1357 16.1357 16.3194 16.3194 16.3766 16.3766 16.5093 16.5093 16.6565 16.6565 16.8216 16.8216 16.9183 16.9183 16.9957 16.9957 17.0860 17.0860 17.2427 17.2427 17.3463 17.3463 17.9335 17.9335 18.0668 18.0668 18.5641 18.5641 19.2153 19.2153 19.5243 19.5243 19.8065 19.8065 19.8183 19.8183 19.8853 19.8853 19.9592 19.9592 19.9903 19.9903 20.2004 20.2004 20.2591 20.2591 20.3344 20.3344 20.3355 20.3355 20.4218 20.4218 20.6438 20.6438 21.2626 21.2626 21.4466 21.4466 21.6052 21.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2040 ( 9610 PWs) bands (ev): -43.9957 -43.9957 -43.9956 -43.9956 -43.7799 -43.7799 -43.7798 -43.7798 -18.3335 -18.3335 -18.3326 -18.3326 -18.1216 -18.1216 -18.1215 -18.1215 -10.6553 -10.6553 -10.6537 -10.6537 -10.6459 -10.6459 -10.6406 -10.6406 -10.4641 -10.4641 -10.4614 -10.4614 -10.4158 -10.4158 -10.4119 -10.4119 10.4170 10.4170 10.5205 10.5205 10.9506 10.9506 11.0544 11.0544 12.1601 12.1601 12.1896 12.1896 12.2902 12.2902 12.3057 12.3057 12.3512 12.3512 12.3886 12.3886 12.3984 12.3984 12.4501 12.4501 12.4818 12.4818 12.5171 12.5171 12.6624 12.6624 12.6772 12.6772 12.9907 12.9907 13.0093 13.0093 13.1148 13.1148 13.2021 13.2021 13.2768 13.2768 13.3504 13.3504 13.3608 13.3608 13.4020 13.4020 13.4398 13.4398 13.4550 13.4550 13.6172 13.6172 13.6961 13.6961 13.7636 13.7636 13.8567 13.8567 13.9730 13.9730 14.0118 14.0118 14.1344 14.1344 14.2396 14.2396 14.2876 14.2876 14.3604 14.3604 14.4254 14.4254 14.4647 14.4647 14.5242 14.5242 14.6199 14.6199 14.6683 14.6683 14.6865 14.6865 14.9938 14.9938 15.1098 15.1098 15.2878 15.2878 15.3828 15.3828 15.4264 15.4264 15.5353 15.5353 15.5449 15.5449 15.6261 15.6261 15.7698 15.7698 15.8144 15.8144 15.8918 15.8918 16.0292 16.0292 16.1098 16.1098 16.1552 16.1552 16.2456 16.2456 16.2930 16.2930 16.3303 16.3303 16.4709 16.4709 16.5964 16.5964 16.6930 16.6930 16.7994 16.7994 16.9903 16.9903 17.1685 17.1685 17.6428 17.6428 17.9955 17.9955 18.1290 18.1290 18.7297 18.7297 18.9967 18.9967 19.5654 19.5654 19.6131 19.6131 19.6746 19.6746 19.7541 19.7541 19.8464 19.8464 19.9677 19.9677 20.2254 20.2254 20.3039 20.3039 20.3183 20.3183 20.3427 20.3427 20.5060 20.5060 20.6112 20.6112 21.5869 21.5869 21.7355 21.7355 21.9037 21.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9602 PWs) bands (ev): -43.9960 -43.9960 -43.9956 -43.9956 -43.7801 -43.7801 -43.7799 -43.7799 -18.3335 -18.3335 -18.3296 -18.3296 -18.1200 -18.1200 -18.1198 -18.1198 -10.6559 -10.6559 -10.6454 -10.6454 -10.6405 -10.6405 -10.6359 -10.6359 -10.4576 -10.4576 -10.4539 -10.4539 -10.4163 -10.4163 -10.4074 -10.4074 9.0737 9.0737 10.9927 10.9927 11.0259 11.0259 11.3284 11.3284 11.4568 11.4568 11.6117 11.6117 11.7022 11.7022 11.7806 11.7806 11.8550 11.8550 11.8636 11.8636 11.9776 11.9776 12.0701 12.0701 12.3628 12.3628 12.3896 12.3896 12.4422 12.4422 12.7878 12.7878 12.8341 12.8341 12.8845 12.8845 12.9219 12.9219 13.0392 13.0392 13.0757 13.0757 13.1230 13.1230 13.2071 13.2071 13.2950 13.2950 13.3142 13.3142 13.4833 13.4833 13.6353 13.6353 13.8592 13.8592 13.8769 13.8769 13.9524 13.9524 14.1058 14.1058 14.1341 14.1341 14.2556 14.2556 14.3887 14.3887 14.4687 14.4687 14.5931 14.5931 14.6713 14.6713 14.7876 14.7876 14.9007 14.9007 14.9384 14.9384 15.0461 15.0461 15.2256 15.2256 15.3304 15.3304 15.3618 15.3618 15.4639 15.4639 15.6133 15.6133 15.7040 15.7040 15.7194 15.7194 15.8069 15.8069 15.8644 15.8644 15.9914 15.9914 16.0481 16.0481 16.1176 16.1176 16.2649 16.2649 16.3271 16.3271 16.3637 16.3637 16.4160 16.4160 16.6007 16.6007 16.6823 16.6823 16.9179 16.9179 17.0426 17.0426 17.1981 17.1981 17.4089 17.4089 17.4421 17.4421 17.4841 17.4841 17.7434 17.7434 17.9238 17.9238 17.9829 17.9829 18.4548 18.4548 19.4954 19.4954 19.5756 19.5756 19.6740 19.6740 19.8520 19.8520 20.0571 20.0571 20.0949 20.0949 20.1170 20.1170 20.2262 20.2262 20.4114 20.4114 20.4656 20.4656 20.5454 20.5454 20.8361 20.8361 21.4746 21.4746 21.6536 21.6536 21.7420 21.7420 21.8052 21.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2040 ( 9586 PWs) bands (ev): -43.9959 -43.9959 -43.9957 -43.9957 -43.7800 -43.7800 -43.7799 -43.7799 -18.3325 -18.3325 -18.3305 -18.3305 -18.1199 -18.1199 -18.1198 -18.1198 -10.6522 -10.6522 -10.6451 -10.6451 -10.6423 -10.6423 -10.6380 -10.6380 -10.4567 -10.4567 -10.4547 -10.4547 -10.4140 -10.4140 -10.4096 -10.4096 9.3357 9.3357 10.0627 10.0627 11.4350 11.4350 11.5167 11.5167 11.5975 11.5975 11.6940 11.6940 11.8221 11.8221 11.8726 11.8726 11.9649 11.9649 11.9934 11.9934 12.0184 12.0184 12.0610 12.0610 12.2720 12.2720 12.3167 12.3167 12.4144 12.4144 12.4801 12.4801 12.5022 12.5022 12.5598 12.5598 12.6114 12.6114 12.7599 12.7599 12.7830 12.7830 12.8473 12.8473 13.4692 13.4692 13.4925 13.4925 13.5885 13.5885 13.6760 13.6760 13.8521 13.8521 14.0037 14.0037 14.1118 14.1118 14.1723 14.1723 14.2099 14.2099 14.3903 14.3903 14.4545 14.4545 14.5416 14.5416 14.5740 14.5740 14.5980 14.5980 14.6776 14.6776 14.8297 14.8297 14.9175 14.9175 15.0136 15.0136 15.1058 15.1058 15.2094 15.2094 15.3009 15.3009 15.4256 15.4256 15.4805 15.4805 15.5873 15.5873 15.5970 15.5970 15.6292 15.6292 15.7229 15.7229 15.8338 15.8338 15.8917 15.8917 15.9861 15.9861 16.0667 16.0667 16.2414 16.2414 16.2777 16.2777 16.4231 16.4231 16.5338 16.5338 16.5853 16.5853 16.6815 16.6815 16.7665 16.7665 16.9038 16.9038 17.0060 17.0060 17.0605 17.0605 17.1854 17.1854 17.4941 17.4941 17.6197 17.6197 17.7347 17.7347 18.0031 18.0031 19.0506 19.0506 19.3854 19.3854 19.6027 19.6027 19.6668 19.6668 19.8224 19.8224 19.8894 19.8894 20.0043 20.0043 20.0925 20.0925 20.3247 20.3247 20.3955 20.3955 20.5292 20.5292 20.6270 20.6270 21.0102 21.0102 21.3292 21.3292 21.4881 21.4881 21.7290 21.7290 21.8738 21.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 9599 PWs) bands (ev): -43.9958 -43.9958 -43.9956 -43.9956 -43.7799 -43.7799 -43.7797 -43.7797 -18.3340 -18.3340 -18.3320 -18.3320 -18.1217 -18.1217 -18.1213 -18.1213 -10.6552 -10.6552 -10.6507 -10.6507 -10.6488 -10.6488 -10.6407 -10.6407 -10.4652 -10.4652 -10.4597 -10.4597 -10.4180 -10.4180 -10.4104 -10.4104 9.9447 9.9447 10.9276 10.9276 11.5485 11.5485 11.6430 11.6430 11.7671 11.7671 11.8832 11.8832 11.9824 11.9824 12.1418 12.1418 12.2565 12.2565 12.2970 12.2970 12.3546 12.3546 12.4034 12.4034 12.4754 12.4754 12.7228 12.7228 12.7676 12.7676 12.9255 12.9255 12.9757 12.9757 12.9874 12.9874 13.0256 13.0256 13.1237 13.1237 13.1627 13.1627 13.2494 13.2494 13.2958 13.2958 13.3515 13.3515 13.4532 13.4532 13.4900 13.4900 13.5888 13.5888 13.6824 13.6824 13.7300 13.7300 13.8090 13.8090 13.8849 13.8849 13.9404 13.9404 14.0624 14.0624 14.1436 14.1436 14.2313 14.2313 14.3566 14.3566 14.3966 14.3966 14.5172 14.5172 14.5644 14.5644 14.7230 14.7230 14.8124 14.8124 14.8814 14.8814 14.9423 14.9423 15.0227 15.0227 15.1441 15.1441 15.2709 15.2709 15.3823 15.3823 15.5311 15.5311 15.5842 15.5842 15.7214 15.7214 15.7783 15.7783 15.8902 15.8902 15.9542 15.9542 16.0215 16.0215 16.1558 16.1558 16.2591 16.2591 16.3003 16.3003 16.3428 16.3428 16.4338 16.4338 16.5902 16.5902 16.7498 16.7498 16.9240 16.9240 16.9569 16.9569 17.1304 17.1304 17.2727 17.2727 17.4234 17.4234 17.6959 17.6959 17.8581 17.8581 18.3531 18.3531 19.2519 19.2519 19.6685 19.6685 19.7603 19.7603 19.8773 19.8773 19.9439 19.9439 20.0297 20.0297 20.1573 20.1573 20.2355 20.2355 20.3181 20.3181 20.3755 20.3755 20.4256 20.4256 20.5327 20.5327 20.9930 20.9930 21.3200 21.3200 21.4684 21.4685 21.6486 21.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6795 0.6795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2040 ( 9591 PWs) bands (ev): -43.9957 -43.9957 -43.9956 -43.9956 -43.7799 -43.7799 -43.7798 -43.7798 -18.3336 -18.3336 -18.3325 -18.3325 -18.1216 -18.1216 -18.1214 -18.1214 -10.6549 -10.6549 -10.6520 -10.6520 -10.6470 -10.6470 -10.6415 -10.6415 -10.4640 -10.4640 -10.4608 -10.4608 -10.4161 -10.4161 -10.4122 -10.4122 10.1619 10.1619 10.7609 10.7609 11.0783 11.0783 11.4112 11.4112 11.8044 11.8044 11.9444 11.9444 12.2643 12.2643 12.3137 12.3137 12.3432 12.3432 12.3893 12.3893 12.4187 12.4187 12.4731 12.4731 12.5822 12.5822 12.6364 12.6364 12.7206 12.7206 12.7854 12.7854 12.8278 12.8278 12.9069 12.9069 13.0482 13.0482 13.1052 13.1052 13.1317 13.1317 13.2209 13.2209 13.3305 13.3305 13.3738 13.3738 13.4510 13.4510 13.5350 13.5350 13.5822 13.5822 13.6797 13.6797 13.8148 13.8148 13.8882 13.8882 14.0080 14.0080 14.0870 14.0870 14.1349 14.1349 14.2222 14.2222 14.3025 14.3025 14.3287 14.3287 14.3774 14.3774 14.4602 14.4602 14.5377 14.5377 14.6166 14.6166 14.7724 14.7724 14.8625 14.8625 14.9825 14.9825 15.0741 15.0741 15.2037 15.2037 15.3054 15.3054 15.3922 15.3922 15.5371 15.5371 15.5749 15.5749 15.6888 15.6888 15.7637 15.7637 15.8337 15.8337 15.9074 15.9074 16.0329 16.0329 16.1510 16.1510 16.2283 16.2283 16.2859 16.2859 16.3384 16.3384 16.4356 16.4356 16.5025 16.5025 16.5943 16.5943 16.7900 16.7900 16.9005 16.9005 17.0251 17.0251 17.1964 17.1964 17.5584 17.5584 17.7336 17.7336 17.9036 17.9036 18.7731 18.7731 19.1214 19.1214 19.5301 19.5301 19.6219 19.6219 19.7281 19.7281 19.8101 19.8101 19.9271 19.9271 19.9681 19.9681 20.1169 20.1169 20.2383 20.2383 20.4387 20.4387 20.5103 20.5103 20.7831 20.7831 20.9351 20.9351 21.4286 21.4286 21.7160 21.7160 21.9018 21.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 9564 PWs) bands (ev): -43.9956 -43.9956 -43.9956 -43.9956 -43.7799 -43.7799 -43.7797 -43.7797 -18.3335 -18.3335 -18.3334 -18.3334 -18.1222 -18.1222 -18.1217 -18.1217 -10.6524 -10.6524 -10.6514 -10.6514 -10.6504 -10.6504 -10.6469 -10.6469 -10.4673 -10.4673 -10.4613 -10.4613 -10.4186 -10.4186 -10.4117 -10.4117 10.8229 10.8229 10.8330 10.8330 11.0464 11.0464 11.8922 11.8922 11.9484 11.9484 11.9786 11.9786 12.1187 12.1187 12.1593 12.1593 12.3843 12.3843 12.7056 12.7056 12.7064 12.7064 12.7287 12.7287 12.7659 12.7659 12.7916 12.7916 12.8503 12.8503 12.8578 12.8578 12.9588 12.9588 12.9658 12.9658 13.1053 13.1053 13.1098 13.1098 13.1964 13.1964 13.1990 13.1990 13.2599 13.2599 13.3778 13.3778 13.4018 13.4018 13.4172 13.4172 13.4326 13.4326 13.5449 13.5449 13.5688 13.5688 13.6171 13.6171 13.6231 13.6231 13.8113 13.8113 13.9725 13.9725 14.0891 14.0891 14.0943 14.0943 14.2321 14.2321 14.2694 14.2694 14.4500 14.4500 14.5579 14.5579 14.5799 14.5799 14.5984 14.5984 14.7280 14.7280 14.8211 14.8211 15.1318 15.1318 15.2371 15.2371 15.3603 15.3603 15.3788 15.3788 15.5446 15.5446 15.5526 15.5526 15.6373 15.6373 15.6672 15.6672 15.7005 15.7005 15.7069 15.7069 15.9641 15.9641 16.0897 16.0897 16.2036 16.2036 16.2400 16.2400 16.5315 16.5315 16.5743 16.5743 16.5851 16.5851 16.6875 16.6875 16.7949 16.7949 16.9944 16.9944 17.0172 17.0172 17.1214 17.1214 17.3183 17.3183 17.4614 17.4614 17.6287 17.6287 18.2258 18.2258 19.1494 19.1494 19.6842 19.6842 19.7551 19.7551 19.8307 19.8307 20.0700 20.0700 20.2305 20.2305 20.2681 20.2681 20.3203 20.3203 20.3482 20.3482 20.4079 20.4079 20.4587 20.4587 20.8359 20.8359 21.0272 21.0272 21.1167 21.1167 21.3094 21.3094 21.4689 21.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2040 ( 9633 PWs) bands (ev): -43.9956 -43.9956 -43.9956 -43.9956 -43.7798 -43.7798 -43.7797 -43.7797 -18.3337 -18.3337 -18.3336 -18.3336 -18.1222 -18.1222 -18.1220 -18.1220 -10.6555 -10.6555 -10.6516 -10.6516 -10.6511 -10.6511 -10.6435 -10.6435 -10.4664 -10.4664 -10.4624 -10.4624 -10.4172 -10.4172 -10.4135 -10.4135 10.9522 10.9522 10.9655 10.9655 11.1779 11.1779 11.4139 11.4139 11.4307 11.4307 11.5596 11.5596 12.4610 12.4610 12.5458 12.5458 12.6409 12.6409 12.6492 12.6492 12.7566 12.7566 12.7795 12.7795 12.8270 12.8270 12.8726 12.8726 12.9405 12.9405 12.9530 12.9530 13.0116 13.0116 13.0277 13.0277 13.0542 13.0542 13.1018 13.1018 13.1194 13.1194 13.1834 13.1834 13.2186 13.2186 13.2340 13.2340 13.3832 13.3832 13.4268 13.4268 13.5253 13.5253 13.5789 13.5789 13.6901 13.6901 13.7001 13.7001 13.7613 13.7613 13.8029 13.8029 13.9378 13.9378 14.0236 14.0236 14.1176 14.1176 14.1460 14.1460 14.2592 14.2592 14.2900 14.2900 14.4735 14.4735 14.5737 14.5737 14.6292 14.6292 14.7687 14.7687 14.9224 14.9224 15.1117 15.1117 15.1419 15.1419 15.1589 15.1589 15.1768 15.1768 15.3976 15.3976 15.6505 15.6505 15.6618 15.6618 15.7574 15.7574 15.7988 15.7988 15.9139 15.9139 15.9997 15.9997 16.1318 16.1318 16.2238 16.2238 16.2894 16.2894 16.3328 16.3328 16.3561 16.3561 16.5347 16.5347 16.5395 16.5395 16.7600 16.7600 16.8386 16.8386 17.0905 17.0905 17.1179 17.1179 17.3819 17.3819 17.6458 17.6458 17.6841 17.6841 18.7825 18.7825 19.1329 19.1329 19.5463 19.5463 19.5605 19.5605 19.7687 19.7687 19.8107 19.8107 19.8332 19.8332 20.0080 20.0080 20.0297 20.0297 20.1365 20.1365 20.7154 20.7154 20.7286 20.7286 20.8824 20.8824 21.0098 21.0098 21.2346 21.2346 21.4394 21.4394 21.5032 21.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.3634 ev ! total energy = -1284.01609281 Ry Harris-Foulkes estimate = -1284.01609281 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 149.00535486 Ry hartree contribution = 96.01333466 Ry xc contribution = -451.72389819 Ry ewald contribution = -1077.31073519 Ry smearing contrib. (-TS) = -0.00014895 Ry convergence has been achieved in 11 iterations Writing output data file HfPt3.save init_run : 7.84s CPU 8.19s WALL ( 1 calls) electrons : 248.53s CPU 251.61s WALL ( 1 calls) Called by init_run: wfcinit : 7.00s CPU 7.26s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 221.17s CPU 222.63s WALL ( 12 calls) sum_band : 24.58s CPU 25.47s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.12s WALL ( 12 calls) newd : 2.59s CPU 3.35s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 350 calls) cegterg : 216.01s CPU 217.43s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.63s WALL ( 168 calls) addusdens : 0.91s CPU 1.55s WALL ( 12 calls) Called by *egterg: h_psi : 113.15s CPU 114.46s WALL ( 774 calls) s_psi : 19.86s CPU 19.84s WALL ( 774 calls) g_psi : 0.12s CPU 0.12s WALL ( 592 calls) cdiaghg : 69.13s CPU 69.40s WALL ( 746 calls) cegterg:over : 8.62s CPU 8.60s WALL ( 592 calls) cegterg:upda : 5.22s CPU 5.18s WALL ( 592 calls) cegterg:last : 1.99s CPU 2.01s WALL ( 169 calls) cdiaghg:chol : 3.20s CPU 3.26s WALL ( 746 calls) cdiaghg:inve : 2.66s CPU 2.71s WALL ( 746 calls) cdiaghg:para : 5.46s CPU 5.46s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 87.12s CPU 88.38s WALL ( 774 calls) h_psi:vnl : 25.86s CPU 25.92s WALL ( 774 calls) add_vuspsi : 13.48s CPU 13.54s WALL ( 774 calls) General routines calbec : 16.57s CPU 16.57s WALL ( 942 calls) fft : 0.36s CPU 0.39s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 97.88s CPU 99.25s WALL ( 465668 calls) interpolate : 0.14s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 66.12s CPU 67.34s WALL ( 466130 calls) PWSCF : 4m26.22s CPU 4m33.06s WALL This run was terminated on: 23:22:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=