Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:56 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 74 45 12 2466 1155 172 Max 75 46 13 2469 1163 177 Sum 2677 1627 451 88813 41709 6291 bravais-lattice index = 14 lattice parameter (alat) = 10.3103 a.u. unit-cell volume = 756.7721 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.310345 celldm(2)= 1.000000 celldm(3)= 0.797287 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.797287 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.254253 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Mo 14.00 95.94000 Mo( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) 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 ) ( -0.3986437 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2508506), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5017011), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2508506), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5017011), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2508506), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5017011), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2508506), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5017011), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2508506), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5017011), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 88813 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 41709 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 290, 156) NL pseudopotentials 0.60 Mb ( 145, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2468) G-vector shells 0.01 Mb ( 1138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 290, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.29 Mb ( 272, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 129.99525, renormalised to 130.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 1.3 total cpu time spent up to now is 19.2 secs total energy = -1637.29608628 Ry Harris-Foulkes estimate = -1638.30580114 Ry estimated scf accuracy < 1.20909757 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 3.2 total cpu time spent up to now is 29.2 secs total energy = -1635.68104497 Ry Harris-Foulkes estimate = -1641.74362998 Ry estimated scf accuracy < 29.47747032 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 38.4 secs total energy = -1638.12495457 Ry Harris-Foulkes estimate = -1638.13753624 Ry estimated scf accuracy < 0.04847032 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 2.5 total cpu time spent up to now is 46.2 secs total energy = -1638.13223701 Ry Harris-Foulkes estimate = -1638.13394577 Ry estimated scf accuracy < 0.00628177 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 53.4 secs total energy = -1638.13296431 Ry Harris-Foulkes estimate = -1638.13299878 Ry estimated scf accuracy < 0.00014562 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.5 total cpu time spent up to now is 61.6 secs total energy = -1638.13297059 Ry Harris-Foulkes estimate = -1638.13300330 Ry estimated scf accuracy < 0.00010432 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs total energy = -1638.13298606 Ry Harris-Foulkes estimate = -1638.13298920 Ry estimated scf accuracy < 0.00001065 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -1638.13298765 Ry Harris-Foulkes estimate = -1638.13298785 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 1.7 total cpu time spent up to now is 82.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -56.0329 -56.0329 -55.9659 -55.9659 -55.9659 -55.9659 -55.9557 -55.9557 -55.9283 -55.9283 -55.9283 -55.9283 -38.6779 -38.6779 -38.6755 -38.6755 -26.6359 -26.6359 -26.6351 -26.6351 -26.5847 -26.5847 -26.5597 -26.5597 -26.5590 -26.5590 -26.3945 -26.3945 -22.8869 -22.8869 -22.8117 -22.8117 -22.7939 -22.7939 -22.7809 -22.7809 -22.7422 -22.7422 -22.6915 -22.6915 -22.6568 -22.6568 -22.6480 -22.6480 -22.4860 -22.4860 -22.4464 -22.4464 -22.4432 -22.4432 -22.4271 -22.4271 -14.4622 -14.4622 -14.4577 -14.4577 -11.9891 -11.9891 -11.9680 -11.9680 -11.9612 -11.9612 -11.9404 -11.9404 14.8994 14.8994 16.7061 16.7061 16.7356 16.7356 16.7784 16.7784 16.8285 16.8285 17.3173 17.3173 17.3472 17.3472 17.4026 17.4026 17.4311 17.4311 17.4507 17.4507 17.5342 17.5342 19.3735 19.3735 19.6025 19.6025 19.7440 19.7440 19.8708 19.8708 19.9621 19.9621 20.1508 20.1508 20.3283 20.3283 20.4047 20.4047 20.6627 20.6627 20.6819 20.6819 20.7286 20.7286 20.7576 20.7576 20.7889 20.7889 20.7895 20.7895 20.8340 20.8340 21.0999 21.0999 21.2564 21.2564 21.3623 21.3623 21.6830 21.6830 23.1361 23.1361 23.4047 23.4047 23.4416 23.4416 23.8499 23.8499 23.8731 23.8731 24.0335 24.0335 24.3462 24.3462 24.4282 24.4282 24.5236 24.5236 24.6561 24.6561 24.9549 24.9549 24.9635 24.9635 26.4657 26.4657 26.5733 26.5733 27.2145 27.2145 28.3570 28.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2509 ( 5209 PWs) bands (ev): -56.0255 -56.0255 -55.9630 -55.9630 -55.9622 -55.9622 -55.9622 -55.9622 -55.9319 -55.9319 -55.9319 -55.9319 -38.6781 -38.6781 -38.6755 -38.6755 -26.6301 -26.6301 -26.6289 -26.6289 -26.5684 -26.5684 -26.5673 -26.5673 -26.5656 -26.5656 -26.4119 -26.4119 -22.8771 -22.8771 -22.8234 -22.8234 -22.8192 -22.8192 -22.7693 -22.7693 -22.7364 -22.7364 -22.6730 -22.6730 -22.6669 -22.6669 -22.6138 -22.6138 -22.4928 -22.4928 -22.4667 -22.4667 -22.4522 -22.4522 -22.4199 -22.4199 -14.4608 -14.4608 -14.4574 -14.4574 -11.9854 -11.9854 -11.9682 -11.9682 -11.9606 -11.9606 -11.9445 -11.9445 15.3168 15.3168 16.6685 16.6685 16.6693 16.6693 16.7958 16.7958 16.8648 16.8648 16.9024 16.9024 16.9498 16.9498 17.0007 17.0007 18.3244 18.3244 18.3355 18.3355 18.3613 18.3613 18.8520 18.8520 18.8973 18.8973 18.9641 18.9641 19.6660 19.6660 19.7854 19.7854 19.9091 19.9091 20.0535 20.0535 20.1477 20.1477 20.1835 20.1835 20.2811 20.2811 20.5565 20.5565 20.7322 20.7322 20.7584 20.7584 21.5186 21.5186 21.6074 21.6074 21.7041 21.7041 22.4984 22.4984 22.5794 22.5794 22.6738 22.6738 22.7885 22.7885 22.8795 22.8795 23.2472 23.2472 23.4163 23.4163 23.9766 23.9766 24.0936 24.0936 24.2142 24.2142 24.2245 24.2245 24.4936 24.4936 24.5067 24.5067 24.5346 24.5346 24.6694 24.6694 25.8244 25.8244 25.9375 25.9375 26.4976 26.4976 28.0005 28.0005 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 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5017 ( 5162 PWs) bands (ev): -56.0062 -56.0062 -55.9823 -55.9823 -55.9528 -55.9528 -55.9528 -55.9528 -55.9412 -55.9412 -55.9412 -55.9412 -38.6773 -38.6773 -38.6766 -38.6766 -26.6134 -26.6134 -26.6116 -26.6116 -26.5898 -26.5898 -26.5881 -26.5881 -26.5167 -26.5167 -26.4580 -26.4580 -22.8745 -22.8745 -22.8608 -22.8608 -22.7950 -22.7950 -22.7550 -22.7550 -22.7380 -22.7380 -22.6981 -22.6981 -22.6137 -22.6137 -22.5558 -22.5558 -22.5333 -22.5333 -22.5126 -22.5126 -22.4428 -22.4428 -22.4246 -22.4246 -14.4583 -14.4583 -14.4570 -14.4570 -11.9774 -11.9774 -11.9707 -11.9707 -11.9582 -11.9582 -11.9524 -11.9524 16.3275 16.3275 16.5986 16.5986 16.6020 16.6020 16.7659 16.7659 16.9569 16.9569 17.0171 17.0171 17.0439 17.0439 17.1522 17.1522 18.0560 18.0560 18.0578 18.0578 18.1373 18.1373 18.4405 18.4405 18.4601 18.4601 18.4701 18.4701 19.7101 19.7101 19.7445 19.7445 19.9213 19.9213 19.9561 19.9561 20.1285 20.1285 20.4824 20.4824 20.5087 20.5087 20.9877 20.9877 21.0452 21.0452 21.6424 21.6424 21.6928 21.6928 21.6938 21.6938 21.8643 21.8643 21.9027 21.9027 22.8555 22.8555 23.0011 23.0011 23.0925 23.0925 23.2981 23.2981 23.3279 23.3279 23.4183 23.4183 23.4508 23.4508 23.8547 23.8547 23.9263 23.9263 24.5045 24.5045 24.5870 24.5870 24.6002 24.6002 24.7395 24.7395 24.7777 24.7777 25.1138 25.1138 25.3037 25.3037 25.3270 25.3270 26.8989 26.8989 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 0.9980 0.9980 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5215 PWs) bands (ev): -56.0277 -56.0277 -55.9716 -55.9716 -55.9659 -55.9659 -55.9541 -55.9541 -55.9294 -55.9294 -55.9282 -55.9282 -38.6780 -38.6780 -38.6758 -38.6758 -26.6362 -26.6362 -26.6340 -26.6340 -26.5859 -26.5859 -26.5571 -26.5571 -26.5439 -26.5439 -26.4064 -26.4064 -22.8794 -22.8794 -22.8004 -22.8004 -22.7949 -22.7949 -22.7554 -22.7554 -22.7331 -22.7331 -22.7003 -22.7003 -22.6488 -22.6488 -22.6393 -22.6393 -22.5009 -22.5009 -22.4678 -22.4678 -22.4575 -22.4575 -22.4397 -22.4397 -14.4651 -14.4651 -14.4615 -14.4615 -11.9928 -11.9928 -11.9761 -11.9761 -11.9604 -11.9604 -11.9435 -11.9435 15.2536 15.2536 16.9189 16.9189 16.9663 16.9663 17.0547 17.0547 17.0985 17.0985 17.3983 17.3983 17.4583 17.4583 17.4681 17.4681 17.6336 17.6336 17.6524 17.6524 17.7232 17.7232 19.3939 19.3939 19.4948 19.4948 19.5835 19.5835 19.7915 19.7915 20.1059 20.1059 20.2137 20.2137 20.2965 20.2965 20.3383 20.3383 20.3535 20.3535 20.4651 20.4651 20.5580 20.5580 20.5908 20.5908 20.6619 20.6619 20.7834 20.7834 20.8866 20.8866 20.8997 20.8997 21.0237 21.0237 21.0873 21.0873 21.4546 21.4546 22.2508 22.2508 22.8975 22.8975 23.1180 23.1180 23.2976 23.2976 23.9501 23.9501 24.0498 24.0498 24.1092 24.1092 24.3186 24.3186 24.5254 24.5254 24.8022 24.8022 24.8606 24.8606 24.9928 24.9928 25.7974 25.7974 26.0989 26.0989 26.8868 26.8868 29.5787 29.5788 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 0.9584 0.9584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2509 ( 5213 PWs) bands (ev): -56.0205 -56.0205 -55.9684 -55.9684 -55.9623 -55.9623 -55.9601 -55.9601 -55.9338 -55.9338 -55.9318 -55.9318 -38.6780 -38.6780 -38.6762 -38.6762 -26.6299 -26.6299 -26.6252 -26.6252 -26.5708 -26.5708 -26.5659 -26.5659 -26.5516 -26.5516 -26.4233 -26.4233 -22.8666 -22.8666 -22.8140 -22.8140 -22.8083 -22.8083 -22.7576 -22.7576 -22.7228 -22.7228 -22.6843 -22.6843 -22.6580 -22.6580 -22.6100 -22.6100 -22.5070 -22.5070 -22.4830 -22.4830 -22.4641 -22.4641 -22.4383 -22.4383 -14.4638 -14.4638 -14.4610 -14.4610 -11.9899 -11.9899 -11.9759 -11.9759 -11.9602 -11.9602 -11.9469 -11.9469 15.6516 15.6516 16.8076 16.8076 16.8696 16.8696 16.9773 16.9773 17.1084 17.1084 17.1599 17.1599 17.2440 17.2440 17.2910 17.2910 18.4373 18.4373 18.4765 18.4765 18.5030 18.5030 18.8213 18.8213 18.8729 18.8729 18.9355 18.9355 19.4996 19.4996 19.6038 19.6038 19.8598 19.8598 20.0132 20.0132 20.0864 20.0864 20.1345 20.1345 20.1999 20.1999 20.6212 20.6212 20.6742 20.6742 20.8181 20.8181 21.2292 21.2292 21.4540 21.4540 21.6165 21.6165 21.8287 21.8287 21.8916 21.8916 21.9262 21.9262 22.3823 22.3823 22.6505 22.6505 22.8790 22.8790 23.2133 23.2133 23.7834 23.7834 23.9030 23.9030 24.0943 24.0943 24.1709 24.1709 24.3389 24.3389 24.5117 24.5117 24.5653 24.5653 24.9648 24.9648 25.2351 25.2351 25.5714 25.5714 26.6965 26.6965 28.9734 28.9742 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 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.5017 ( 5195 PWs) bands (ev): -56.0018 -56.0018 -55.9791 -55.9791 -55.9572 -55.9572 -55.9529 -55.9529 -55.9446 -55.9446 -55.9412 -55.9412 -38.6778 -38.6778 -38.6771 -38.6771 -26.6122 -26.6122 -26.6036 -26.6036 -26.5877 -26.5877 -26.5772 -26.5772 -26.5233 -26.5233 -26.4680 -26.4680 -22.8582 -22.8582 -22.8443 -22.8443 -22.7906 -22.7906 -22.7464 -22.7464 -22.7273 -22.7273 -22.6937 -22.6937 -22.6207 -22.6207 -22.5600 -22.5600 -22.5455 -22.5455 -22.5208 -22.5208 -22.4584 -22.4584 -22.4419 -22.4419 -14.4615 -14.4615 -14.4605 -14.4605 -11.9833 -11.9833 -11.9776 -11.9776 -11.9584 -11.9584 -11.9534 -11.9534 16.6343 16.6343 16.7723 16.7723 16.8333 16.8333 16.9605 16.9605 17.2146 17.2146 17.2812 17.2812 17.3218 17.3218 17.3983 17.3983 18.1423 18.1423 18.1564 18.1564 18.2273 18.2273 18.5848 18.5848 18.6653 18.6653 18.6882 18.6882 19.4238 19.4238 19.4520 19.4520 19.8093 19.8093 20.0459 20.0459 20.1217 20.1217 20.2424 20.2424 20.5258 20.5258 20.5880 20.5880 20.9203 20.9203 21.3604 21.3604 21.4389 21.4389 21.6470 21.6470 21.7679 21.7679 21.8110 21.8110 22.2347 22.2347 22.3004 22.3004 22.6741 22.6741 22.6937 22.6937 23.0472 23.0472 23.0948 23.0948 23.3410 23.3410 23.6597 23.6597 23.7363 23.7363 24.0133 24.0133 24.0790 24.0790 24.3663 24.3663 24.4171 24.4171 24.7171 24.7171 25.0505 25.0505 25.9728 25.9728 26.3350 26.3350 26.6990 26.6990 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5217 PWs) bands (ev): -56.0153 -56.0153 -55.9854 -55.9854 -55.9661 -55.9661 -55.9497 -55.9497 -55.9325 -55.9325 -55.9281 -55.9281 -38.6778 -38.6778 -38.6768 -38.6768 -26.6370 -26.6370 -26.6291 -26.6291 -26.5915 -26.5915 -26.5536 -26.5536 -26.5087 -26.5087 -26.4348 -26.4348 -22.8643 -22.8643 -22.7991 -22.7991 -22.7803 -22.7803 -22.7358 -22.7358 -22.7105 -22.7105 -22.6758 -22.6758 -22.6337 -22.6337 -22.6222 -22.6222 -22.5373 -22.5373 -22.5271 -22.5271 -22.4922 -22.4922 -22.4444 -22.4444 -14.4697 -14.4697 -14.4679 -14.4679 -11.9974 -11.9974 -11.9900 -11.9900 -11.9596 -11.9596 -11.9488 -11.9488 16.1741 16.1741 17.0459 17.0459 17.4382 17.4382 17.4604 17.4604 17.5266 17.5266 17.5912 17.5912 17.8179 17.8179 17.8410 17.8410 18.1117 18.1117 18.1574 18.1574 18.3686 18.3686 19.0450 19.0450 19.2223 19.2223 19.2696 19.2696 19.4085 19.4085 19.4233 19.4233 19.5148 19.5148 19.6141 19.6141 19.9946 19.9946 20.1880 20.1880 20.3022 20.3022 20.4352 20.4352 20.4405 20.4405 20.6417 20.6417 20.6711 20.6711 20.8830 20.8830 20.9409 20.9409 21.1193 21.1193 21.2670 21.2670 21.4611 21.4611 21.6616 21.6616 22.0512 22.0512 22.7659 22.7659 22.9586 22.9586 23.1634 23.1634 23.2849 23.2849 23.3594 23.3594 23.5315 23.5315 24.3722 24.3722 24.5638 24.5638 24.6476 24.6476 24.8654 24.8654 25.5994 25.5994 26.9699 26.9699 28.4773 28.4773 30.9998 31.0000 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 0.2048 0.2048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2509 ( 5209 PWs) bands (ev): -56.0083 -56.0083 -55.9818 -55.9818 -55.9625 -55.9625 -55.9538 -55.9538 -55.9389 -55.9389 -55.9317 -55.9317 -38.6780 -38.6780 -38.6770 -38.6770 -26.6303 -26.6303 -26.6144 -26.6144 -26.5821 -26.5821 -26.5627 -26.5627 -26.5170 -26.5170 -26.4514 -26.4514 -22.8489 -22.8489 -22.8061 -22.8061 -22.7824 -22.7824 -22.7405 -22.7405 -22.7090 -22.7090 -22.6650 -22.6650 -22.6408 -22.6408 -22.6086 -22.6086 -22.5486 -22.5486 -22.5276 -22.5276 -22.4830 -22.4830 -22.4589 -22.4589 -14.4685 -14.4685 -14.4671 -14.4671 -11.9958 -11.9958 -11.9888 -11.9888 -11.9599 -11.9599 -11.9510 -11.9510 16.4646 16.4646 16.9787 16.9787 17.3769 17.3769 17.4386 17.4386 17.6138 17.6138 17.6484 17.6484 18.0068 18.0068 18.0341 18.0341 18.3019 18.3019 18.3401 18.3401 18.5891 18.5891 18.7920 18.7920 18.8248 18.8248 18.9969 18.9969 19.1597 19.1597 19.3818 19.3818 19.6449 19.6449 19.8047 19.8047 19.9808 19.9808 20.0620 20.0620 20.2047 20.2047 20.3913 20.3913 20.5183 20.5183 20.6311 20.6311 20.7713 20.7713 20.8684 20.8684 21.0632 21.0632 21.2681 21.2681 21.5322 21.5322 21.7447 21.7447 21.8218 21.8218 22.0469 22.0469 22.3063 22.3063 22.9139 22.9139 22.9549 22.9549 23.3743 23.3743 23.5021 23.5021 23.6247 23.6247 23.8870 23.8870 24.2094 24.2094 24.2785 24.2785 25.0816 25.0816 25.8749 25.8749 26.9061 26.9061 27.1891 27.1891 28.4409 28.4409 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 0.8734 0.8734 0.2528 0.2528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5017 ( 5225 PWs) bands (ev): -55.9907 -55.9907 -55.9759 -55.9759 -55.9627 -55.9627 -55.9535 -55.9535 -55.9530 -55.9530 -55.9412 -55.9412 -38.6782 -38.6782 -38.6778 -38.6778 -26.6114 -26.6114 -26.5857 -26.5857 -26.5815 -26.5815 -26.5612 -26.5612 -26.5300 -26.5300 -26.4933 -26.4933 -22.8299 -22.8299 -22.8191 -22.8191 -22.7749 -22.7749 -22.7277 -22.7277 -22.7114 -22.7114 -22.6789 -22.6789 -22.6294 -22.6294 -22.5852 -22.5852 -22.5715 -22.5715 -22.5338 -22.5338 -22.4817 -22.4817 -22.4702 -22.4702 -14.4666 -14.4666 -14.4661 -14.4661 -11.9919 -11.9919 -11.9886 -11.9886 -11.9591 -11.9591 -11.9556 -11.9556 17.1395 17.1395 17.2070 17.2070 17.3969 17.3969 17.4526 17.4526 17.6570 17.6570 17.7852 17.7852 17.8078 17.8078 17.9365 17.9365 18.3564 18.3564 18.5217 18.5217 18.5422 18.5422 18.6531 18.6531 18.9046 18.9046 19.1356 19.1356 19.1545 19.1545 19.2701 19.2701 19.5647 19.5647 19.7191 19.7191 19.8062 19.8062 20.2463 20.2463 20.2805 20.2805 20.4078 20.4078 20.5551 20.5551 20.6748 20.6748 20.8283 20.8283 20.9247 20.9247 21.0687 21.0687 21.2058 21.2058 21.3789 21.3789 21.7014 21.7014 21.8123 21.8123 21.8723 21.8723 22.3108 22.3108 23.0776 23.0776 23.2647 23.2647 23.3375 23.3375 23.6271 23.6271 23.6633 23.6633 23.9350 23.9350 24.0933 24.0933 24.1328 24.1328 25.0133 25.0133 25.1006 25.1006 25.9040 25.9040 26.6450 26.6450 27.4636 27.4636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5232 PWs) bands (ev): -56.0186 -56.0186 -55.9785 -55.9785 -55.9715 -55.9715 -55.9482 -55.9482 -55.9304 -55.9304 -55.9298 -55.9298 -38.6780 -38.6780 -38.6766 -38.6766 -26.6332 -26.6332 -26.6327 -26.6327 -26.5963 -26.5963 -26.5415 -26.5415 -26.5255 -26.5255 -26.4272 -26.4272 -22.8683 -22.8683 -22.7937 -22.7937 -22.7854 -22.7854 -22.7334 -22.7334 -22.7253 -22.7253 -22.6797 -22.6797 -22.6431 -22.6431 -22.6269 -22.6269 -22.5222 -22.5222 -22.5088 -22.5088 -22.4878 -22.4878 -22.4473 -22.4473 -14.4689 -14.4689 -14.4666 -14.4666 -11.9970 -11.9970 -11.9867 -11.9867 -11.9596 -11.9596 -11.9482 -11.9482 15.9049 15.9049 17.3253 17.3253 17.3396 17.3396 17.3721 17.3721 17.4001 17.4001 17.6151 17.6151 17.6639 17.6639 17.6968 17.6968 17.9060 17.9060 17.9284 17.9284 18.1521 18.1521 19.0518 19.0518 19.4180 19.4180 19.4738 19.4738 19.5229 19.5229 19.5457 19.5457 19.6981 19.6981 19.8140 19.8140 20.0057 20.0057 20.2409 20.2409 20.3278 20.3278 20.4363 20.4363 20.4561 20.4561 20.5547 20.5547 20.6458 20.6458 20.8895 20.8895 20.9189 20.9189 21.0565 21.0565 21.2378 21.2378 21.3863 21.3863 21.8205 21.8205 22.3658 22.3658 22.7081 22.7081 23.1806 23.1806 23.2594 23.2594 23.3735 23.3735 24.0156 24.0156 24.2564 24.2564 24.2876 24.2876 24.4528 24.4528 24.6016 24.6016 24.6475 24.6475 24.7010 24.7010 27.8600 27.8600 27.9171 27.9171 29.3162 29.3162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2509 ( 5203 PWs) bands (ev): -56.0116 -56.0116 -55.9746 -55.9746 -55.9693 -55.9693 -55.9521 -55.9521 -55.9360 -55.9360 -55.9333 -55.9333 -38.6780 -38.6780 -38.6768 -38.6768 -26.6264 -26.6264 -26.6207 -26.6207 -26.5872 -26.5872 -26.5468 -26.5468 -26.5347 -26.5347 -26.4437 -26.4437 -22.8525 -22.8525 -22.8078 -22.8078 -22.7858 -22.7858 -22.7445 -22.7445 -22.7091 -22.7091 -22.6726 -22.6726 -22.6530 -22.6530 -22.6063 -22.6063 -22.5353 -22.5353 -22.5096 -22.5096 -22.4820 -22.4820 -22.4595 -22.4595 -14.4676 -14.4676 -14.4659 -14.4659 -11.9949 -11.9949 -11.9858 -11.9858 -11.9599 -11.9599 -11.9506 -11.9506 16.2466 16.2466 17.1114 17.1114 17.1618 17.1618 17.2760 17.2760 17.5628 17.5628 17.6056 17.6056 17.6488 17.6488 17.8788 17.8788 18.3922 18.3922 18.4720 18.4720 18.5519 18.5519 18.8177 18.8177 18.8704 18.8704 18.9028 18.9028 19.2723 19.2723 19.4171 19.4171 19.5327 19.5327 19.8233 19.8233 19.9812 19.9812 20.0755 20.0755 20.4045 20.4045 20.4609 20.4609 20.5554 20.5554 20.6460 20.6460 20.8829 20.8829 21.0225 21.0225 21.1561 21.1561 21.2509 21.2509 21.6566 21.6566 21.6989 21.6989 21.8404 21.8404 22.3069 22.3069 22.3970 22.3970 22.9617 22.9617 23.3073 23.3073 23.4130 23.4130 23.8557 23.8557 23.9082 23.9082 24.0716 24.0716 24.3742 24.3742 24.4553 24.4553 24.7194 24.7194 24.7469 24.7469 26.4938 26.4938 28.1457 28.1457 29.1819 29.2782 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 0.1706 0.1706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.5017 ( 5208 PWs) bands (ev): -55.9938 -55.9938 -55.9743 -55.9743 -55.9643 -55.9643 -55.9544 -55.9544 -55.9479 -55.9479 -55.9423 -55.9423 -38.6781 -38.6781 -38.6776 -38.6776 -26.6091 -26.6091 -26.5964 -26.5964 -26.5809 -26.5809 -26.5586 -26.5586 -26.5336 -26.5336 -26.4862 -26.4862 -22.8396 -22.8396 -22.8157 -22.8157 -22.7830 -22.7830 -22.7285 -22.7285 -22.7179 -22.7179 -22.6852 -22.6852 -22.6307 -22.6307 -22.5742 -22.5742 -22.5602 -22.5602 -22.5308 -22.5308 -22.4836 -22.4836 -22.4633 -22.4633 -14.4656 -14.4656 -14.4650 -14.4650 -11.9906 -11.9906 -11.9858 -11.9858 -11.9594 -11.9594 -11.9550 -11.9550 17.1005 17.1005 17.1206 17.1206 17.1716 17.1716 17.3522 17.3522 17.5705 17.5705 17.6386 17.6386 17.8382 17.8382 17.8750 17.8750 18.2858 18.2858 18.3573 18.3573 18.4116 18.4116 18.7593 18.7593 18.8556 18.8556 18.9826 18.9826 19.0352 19.0352 19.2369 19.2369 19.5498 19.5498 19.6536 19.6536 20.1682 20.1682 20.2997 20.2997 20.3606 20.3606 20.4765 20.4765 20.5996 20.5996 20.7803 20.7803 20.8442 20.8442 20.9234 20.9234 21.4866 21.4866 21.5259 21.5259 21.5989 21.5989 21.6817 21.6817 21.9342 21.9342 22.0068 22.0068 22.5023 22.5023 23.0049 23.0049 23.3788 23.3788 23.5970 23.5970 23.6695 23.6695 23.7128 23.7128 24.0106 24.0106 24.3533 24.3533 24.6379 24.6379 24.7630 24.7630 24.8664 24.8664 25.1127 25.1127 26.5514 26.5514 26.6140 26.6140 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5194 PWs) bands (ev): -56.0097 -56.0097 -55.9863 -55.9863 -55.9748 -55.9748 -55.9421 -55.9421 -55.9336 -55.9336 -55.9304 -55.9304 -38.6777 -38.6777 -38.6769 -38.6769 -26.6328 -26.6328 -26.6263 -26.6263 -26.6072 -26.6072 -26.5323 -26.5323 -26.5054 -26.5054 -26.4479 -26.4479 -22.8606 -22.8606 -22.7880 -22.7880 -22.7843 -22.7843 -22.7234 -22.7234 -22.7172 -22.7172 -22.6602 -22.6602 -22.6275 -22.6275 -22.6047 -22.6047 -22.5649 -22.5649 -22.5322 -22.5322 -22.5079 -22.5079 -22.4534 -22.4534 -14.4708 -14.4708 -14.4700 -14.4700 -11.9979 -11.9979 -11.9945 -11.9945 -11.9581 -11.9581 -11.9523 -11.9523 16.9158 16.9158 16.9439 16.9439 17.3532 17.3532 17.7092 17.7092 17.7620 17.7620 17.8352 17.8352 18.0872 18.0872 18.1429 18.1429 18.3000 18.3000 18.4263 18.4263 18.4469 18.4469 18.7070 18.7070 18.7259 18.7259 18.8867 18.8867 18.9188 18.9188 19.1012 19.1012 19.4746 19.4746 19.6212 19.6212 19.8078 19.8078 20.0811 20.0811 20.1923 20.1923 20.2260 20.2260 20.3924 20.3924 20.4164 20.4164 20.7051 20.7051 20.9470 20.9470 21.1045 21.1045 21.3265 21.3265 21.4963 21.4963 21.5753 21.5753 21.7543 21.7543 21.8377 21.8377 22.4501 22.4501 23.0362 23.0362 23.1117 23.1117 23.1369 23.1369 23.3845 23.3845 23.5585 23.5585 24.4007 24.4007 24.4102 24.4102 24.4423 24.4423 24.5021 24.5021 24.5232 24.5232 28.3547 28.3547 29.8851 29.8851 30.2782 30.2782 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2509 ( 5211 PWs) bands (ev): -56.0025 -56.0025 -55.9831 -55.9831 -55.9720 -55.9720 -55.9449 -55.9449 -55.9399 -55.9399 -55.9347 -55.9347 -38.6779 -38.6779 -38.6774 -38.6774 -26.6237 -26.6237 -26.6124 -26.6124 -26.6016 -26.6016 -26.5393 -26.5393 -26.5132 -26.5132 -26.4650 -26.4650 -22.8437 -22.8437 -22.8020 -22.8020 -22.7748 -22.7748 -22.7311 -22.7311 -22.7107 -22.7107 -22.6599 -22.6599 -22.6246 -22.6246 -22.6042 -22.6042 -22.5786 -22.5786 -22.5220 -22.5220 -22.4981 -22.4981 -22.4712 -22.4712 -14.4698 -14.4698 -14.4692 -14.4692 -11.9972 -11.9972 -11.9924 -11.9924 -11.9591 -11.9591 -11.9538 -11.9538 17.0438 17.0438 17.0686 17.0686 17.5577 17.5577 17.7526 17.7526 17.8395 17.8395 17.9110 17.9110 17.9699 17.9699 18.2396 18.2396 18.4120 18.4120 18.4600 18.4600 18.5104 18.5104 18.6239 18.6239 18.7186 18.7186 18.8288 18.8288 18.9059 18.9059 19.1186 19.1186 19.6846 19.6846 19.7350 19.7350 19.7948 19.7948 19.8957 19.8957 20.1844 20.1844 20.2382 20.2382 20.4023 20.4023 20.5348 20.5348 20.6215 20.6215 20.6652 20.6652 20.8121 20.8121 21.3972 21.3972 21.6129 21.6129 21.6910 21.6910 21.7851 21.7851 22.0478 22.0478 22.2876 22.2876 22.6699 22.6699 23.0324 23.0324 23.3325 23.3325 23.4945 23.4945 23.6558 23.6558 23.8423 23.8423 24.1440 24.1440 24.1980 24.1980 24.6201 24.6201 24.8020 24.8020 27.8539 27.8539 28.1907 28.1907 28.7628 28.7628 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.5017 ( 5226 PWs) bands (ev): -55.9843 -55.9843 -55.9758 -55.9758 -55.9673 -55.9673 -55.9578 -55.9578 -55.9487 -55.9487 -55.9432 -55.9432 -38.6783 -38.6783 -38.6781 -38.6781 -26.6068 -26.6068 -26.5942 -26.5942 -26.5708 -26.5708 -26.5501 -26.5501 -26.5301 -26.5301 -26.5084 -26.5084 -22.8298 -22.8298 -22.7981 -22.7981 -22.7615 -22.7615 -22.7311 -22.7311 -22.7050 -22.7050 -22.6857 -22.6857 -22.6302 -22.6302 -22.5866 -22.5866 -22.5717 -22.5717 -22.5353 -22.5353 -22.5054 -22.5054 -22.4751 -22.4751 -14.4681 -14.4681 -14.4678 -14.4678 -11.9951 -11.9951 -11.9904 -11.9904 -11.9605 -11.9605 -11.9561 -11.9561 17.4274 17.4274 17.4379 17.4379 17.6251 17.6251 17.7028 17.7028 17.8679 17.8679 18.0046 18.0046 18.0303 18.0303 18.0526 18.0526 18.4705 18.4705 18.5346 18.5346 18.6796 18.6796 18.8107 18.8107 18.8615 18.8615 19.0949 19.0949 19.2355 19.2355 19.2914 19.2914 19.5158 19.5158 19.5367 19.5367 19.6650 19.6650 19.8230 19.8230 19.9263 19.9263 20.0618 20.0618 20.1426 20.1426 20.2507 20.2507 20.5899 20.5899 20.9250 20.9250 21.0100 21.0100 21.2107 21.2107 21.2917 21.2917 21.5649 21.5649 21.6060 21.6060 21.8826 21.8826 22.5394 22.5394 22.9585 22.9585 23.3622 23.3622 23.5255 23.5255 23.5888 23.5888 23.7355 23.7355 23.9657 23.9657 24.0183 24.0183 24.1314 24.1314 24.7052 24.7052 25.0403 25.0403 25.5797 25.5797 25.8142 25.8142 26.6793 26.6793 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 0.2057 0.2057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22.9402 ev ! total energy = -1638.13298774 Ry Harris-Foulkes estimate = -1638.13298774 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.99075935 Ry hartree contribution = 265.21170900 Ry xc contribution = -217.22459780 Ry ewald contribution = -1343.12887883 Ry smearing contrib. (-TS) = -0.00046075 Ry convergence has been achieved in 9 iterations Writing output data file MoRh3.save init_run : 2.42s CPU 2.52s WALL ( 1 calls) electrons : 76.85s CPU 77.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.13s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 65.73s CPU 66.38s WALL ( 10 calls) sum_band : 9.86s CPU 9.97s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 1.24s CPU 1.27s WALL ( 10 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 315 calls) cegterg : 63.85s CPU 64.43s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.50s WALL ( 150 calls) addusdens : 0.69s CPU 0.69s WALL ( 10 calls) Called by *egterg: h_psi : 37.27s CPU 37.69s WALL ( 521 calls) s_psi : 5.45s CPU 5.41s WALL ( 521 calls) g_psi : 0.06s CPU 0.06s WALL ( 356 calls) cdiaghg : 15.95s CPU 16.14s WALL ( 491 calls) cegterg:over : 2.49s CPU 2.49s WALL ( 356 calls) cegterg:upda : 1.72s CPU 1.71s WALL ( 356 calls) cegterg:last : 0.87s CPU 0.85s WALL ( 150 calls) cdiaghg:chol : 1.05s CPU 1.03s WALL ( 491 calls) cdiaghg:inve : 0.76s CPU 0.78s WALL ( 491 calls) cdiaghg:para : 1.44s CPU 1.36s WALL ( 982 calls) Called by h_psi: h_psi:vloc : 29.84s CPU 30.20s WALL ( 521 calls) h_psi:vnl : 7.31s CPU 7.36s WALL ( 521 calls) add_vuspsi : 4.14s CPU 4.14s WALL ( 521 calls) General routines calbec : 4.42s CPU 4.48s WALL ( 671 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 33.38s CPU 33.86s WALL ( 283144 calls) interpolate : 0.03s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 9.63s CPU 10.04s WALL ( 283528 calls) PWSCF : 1m23.23s CPU 1m25.37s WALL This run was terminated on: 20:55:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=