Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:17:51 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 56 37 10 2016 1055 154 Max 57 38 11 2021 1071 157 Sum 4093 2677 745 145349 76555 11135 bravais-lattice index = 14 lattice parameter (alat) = 13.9254 a.u. unit-cell volume = 1601.6867 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 13.925391 celldm(2)= 1.000000 celldm(3)= 0.684896 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 0.684896 ) 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 1.460075 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( -0.3424481 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3424481 ) 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 ) ( -0.3424481 ) 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 ) ( -0.3424481 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3424481 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3424481 ) 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 ) ( 0.3424481 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3424481 ) 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 ) ( 0.3424481 ) 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 ) ( 0.3424481 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3424481 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3424481 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2920151), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5840301), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2920151), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5840301), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2920151), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5840301), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2920151), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5840301), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 145349 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 76555 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 280, 196) NL pseudopotentials 0.91 Mb ( 140, 424) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2019) G-vector shells 0.01 Mb ( 998) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.35 Mb ( 280, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.54 Mb ( 424, 2, 196) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 163.98682, renormalised to 164.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 4.04E-04, avg # of iterations = 2.6 total cpu time spent up to now is 25.7 secs total energy = -1465.97874432 Ry Harris-Foulkes estimate = -1466.48829071 Ry estimated scf accuracy < 0.67356486 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 4.7 total cpu time spent up to now is 44.1 secs total energy = -1464.48544817 Ry Harris-Foulkes estimate = -1468.10051297 Ry estimated scf accuracy < 21.70857302 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 5.0 total cpu time spent up to now is 62.6 secs total energy = -1466.31809596 Ry Harris-Foulkes estimate = -1466.36214704 Ry estimated scf accuracy < 0.25829953 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs total energy = -1466.33821327 Ry Harris-Foulkes estimate = -1466.34273385 Ry estimated scf accuracy < 0.00967066 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-06, avg # of iterations = 4.9 total cpu time spent up to now is 88.7 secs total energy = -1466.34133391 Ry Harris-Foulkes estimate = -1466.34162325 Ry estimated scf accuracy < 0.00137413 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 2.1 total cpu time spent up to now is 98.7 secs total energy = -1466.34143010 Ry Harris-Foulkes estimate = -1466.34149619 Ry estimated scf accuracy < 0.00010630 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 3.4 total cpu time spent up to now is 112.1 secs total energy = -1466.34146510 Ry Harris-Foulkes estimate = -1466.34147499 Ry estimated scf accuracy < 0.00002020 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 124.1 secs total energy = -1466.34146958 Ry Harris-Foulkes estimate = -1466.34147034 Ry estimated scf accuracy < 0.00000339 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.3 total cpu time spent up to now is 134.3 secs total energy = -1466.34147000 Ry Harris-Foulkes estimate = -1466.34147001 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 4.6 total cpu time spent up to now is 149.8 secs total energy = -1466.34147002 Ry Harris-Foulkes estimate = -1466.34147002 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 1.5 total cpu time spent up to now is 158.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9549 PWs) bands (ev): -43.0975 -43.0975 -43.0916 -43.0916 -42.8725 -42.8725 -42.8539 -42.8539 -42.8539 -42.8539 -42.8325 -42.8325 -42.8318 -42.8318 -42.8318 -42.8318 -42.8203 -42.8203 -42.8199 -42.8199 -19.1968 -19.1968 -19.1933 -19.1933 -18.7705 -18.7705 -18.7349 -18.7349 -18.7272 -18.7272 -18.7264 -18.7264 -18.7227 -18.7227 -18.6871 -18.6871 -18.6649 -18.6649 -18.5404 -18.5404 -16.9053 -16.9053 -16.8999 -16.8999 -16.5397 -16.5397 -16.5226 -16.5226 -16.3528 -16.3528 -16.3035 -16.3035 -16.2781 -16.2781 -16.2677 -16.2677 -16.2533 -16.2533 -16.2151 -16.2151 -16.2087 -16.2087 -16.1911 -16.1911 -16.1904 -16.1904 -16.1625 -16.1625 -16.1101 -16.1101 -16.0621 -16.0621 -16.0482 -16.0482 -16.0297 -16.0297 -15.7433 -15.7433 -15.7399 -15.7399 5.9517 5.9517 7.7674 7.7674 7.7816 7.7816 8.8141 8.8141 8.8155 8.8155 9.3072 9.3072 11.5741 11.5741 12.1609 12.1609 12.4044 12.4044 12.4107 12.4107 12.6229 12.6229 12.6332 12.6332 13.1531 13.1531 13.5271 13.5271 13.5536 13.5536 13.9316 13.9316 13.9705 13.9705 14.1526 14.1526 14.6289 14.6289 14.6448 14.6448 14.6788 14.6788 14.8204 14.8204 14.9692 14.9692 15.0073 15.0073 15.0663 15.0663 15.0714 15.0714 15.3637 15.3637 15.3877 15.3877 15.4699 15.4699 15.4795 15.4795 16.0425 16.0425 16.4039 16.4039 16.5477 16.5477 16.6363 16.6363 16.8729 16.8729 16.9462 16.9462 17.4396 17.4396 17.7219 17.7219 17.7600 17.7600 17.8841 17.8841 17.9965 17.9965 18.5131 18.5131 18.6344 18.6344 18.8134 18.8134 18.8434 18.8434 19.0550 19.0550 19.1016 19.1016 19.1181 19.1181 19.1398 19.1398 19.8218 19.8218 19.8921 19.8921 19.9862 19.9862 20.0052 20.0052 20.0387 20.0387 20.0553 20.0553 20.1259 20.1259 20.2514 20.2514 20.3459 20.3459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2920 ( 9537 PWs) bands (ev): -43.0723 -43.0723 -43.0662 -43.0662 -42.8684 -42.8684 -42.8540 -42.8540 -42.8517 -42.8517 -42.8516 -42.8516 -42.8465 -42.8465 -42.8339 -42.8339 -42.8339 -42.8339 -42.8297 -42.8297 -19.1215 -19.1215 -19.1189 -19.1189 -18.7831 -18.7831 -18.7509 -18.7509 -18.7247 -18.7247 -18.7212 -18.7212 -18.7105 -18.7105 -18.6921 -18.6921 -18.6713 -18.6713 -18.5597 -18.5597 -16.8441 -16.8441 -16.8366 -16.8366 -16.5191 -16.5191 -16.4963 -16.4963 -16.3493 -16.3493 -16.3277 -16.3277 -16.2865 -16.2865 -16.2700 -16.2700 -16.2549 -16.2549 -16.2395 -16.2395 -16.2219 -16.2219 -16.1764 -16.1764 -16.1652 -16.1652 -16.1595 -16.1595 -16.1068 -16.1068 -16.0725 -16.0725 -16.0708 -16.0708 -16.0345 -16.0345 -15.8861 -15.8861 -15.8793 -15.8793 6.1975 6.1975 7.9052 7.9052 7.9196 7.9196 8.8141 8.8141 8.8144 8.8144 8.8165 8.8165 11.9147 11.9147 12.2465 12.2465 12.2707 12.2707 12.5989 12.5989 12.7185 12.7185 12.7320 12.7320 13.5085 13.5085 13.6871 13.6871 13.6964 13.6964 14.0001 14.0001 14.0415 14.0415 14.4655 14.4655 14.4769 14.4769 14.6577 14.6577 14.6802 14.6802 14.7776 14.7776 14.8087 14.8087 14.8089 14.8089 14.8137 14.8137 15.0036 15.0036 15.2866 15.2866 15.2981 15.2981 15.5089 15.5089 15.5091 15.5091 16.0039 16.0039 16.5128 16.5128 16.6560 16.6560 16.7301 16.7301 16.8325 16.8325 16.9090 16.9090 16.9208 16.9208 17.7981 17.7981 17.8567 17.8567 17.9377 17.9377 18.4009 18.4009 18.4464 18.4464 18.4633 18.4633 18.5014 18.5014 18.5842 18.5842 18.9907 18.9907 19.0323 19.0323 19.1457 19.1457 19.1674 19.1674 19.1771 19.1771 19.7076 19.7076 19.7799 19.7799 19.8050 19.8050 19.9008 19.9008 19.9399 19.9399 20.2152 20.2152 20.2510 20.2510 20.3065 20.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5840 ( 9592 PWs) bands (ev): -43.0056 -43.0056 -42.9996 -42.9996 -42.9223 -42.9223 -42.9156 -42.9156 -42.8569 -42.8569 -42.8463 -42.8463 -42.8463 -42.8463 -42.8427 -42.8427 -42.8395 -42.8395 -42.8395 -42.8395 -18.9593 -18.9593 -18.9571 -18.9571 -18.8354 -18.8354 -18.8178 -18.8178 -18.7168 -18.7168 -18.7077 -18.7077 -18.7043 -18.7043 -18.6881 -18.6881 -18.6719 -18.6719 -18.6123 -18.6123 -16.6450 -16.6450 -16.6299 -16.6299 -16.4640 -16.4640 -16.4352 -16.4352 -16.3802 -16.3802 -16.3759 -16.3759 -16.3431 -16.3431 -16.3302 -16.3302 -16.2892 -16.2892 -16.2733 -16.2733 -16.2106 -16.2106 -16.1903 -16.1903 -16.1708 -16.1708 -16.1679 -16.1679 -16.1592 -16.1592 -16.1209 -16.1209 -16.0872 -16.0872 -16.0818 -16.0818 -16.0758 -16.0758 -16.0531 -16.0531 6.8778 6.8778 7.8375 7.8375 8.2640 8.2640 8.2771 8.2771 8.6517 8.6517 8.6585 8.6585 12.2803 12.2803 12.3133 12.3133 12.6733 12.6733 12.7079 12.7079 12.7365 12.7365 13.4736 13.4736 13.6668 13.6668 13.8812 13.8812 13.8914 13.8914 13.9200 13.9200 13.9511 13.9511 14.1099 14.1099 14.5790 14.5790 14.5805 14.5805 14.6341 14.6341 14.6711 14.6711 14.6836 14.6836 14.8953 14.8953 14.9352 14.9352 15.1603 15.1603 15.2638 15.2638 15.2941 15.2941 15.4223 15.4223 15.5136 15.5136 16.0377 16.0377 16.6688 16.6688 16.6980 16.6980 16.7463 16.7463 16.7610 16.7610 16.8289 16.8289 16.8395 16.8395 17.6665 17.6665 18.0852 18.0852 18.1086 18.1086 18.2709 18.2709 18.3542 18.3542 18.4155 18.4155 18.4324 18.4324 18.4706 18.4706 18.6794 18.6794 18.7233 18.7233 18.8493 18.8493 18.8985 18.8985 18.9314 18.9314 19.1453 19.1453 19.1932 19.1932 19.3131 19.3131 19.9133 19.9133 19.9386 19.9386 20.1676 20.1676 20.2983 20.2983 20.4088 20.4088 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 0.9955 0.9955 0.9754 0.9754 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 9565 PWs) bands (ev): -43.0966 -43.0966 -43.0921 -43.0921 -42.8754 -42.8754 -42.8541 -42.8541 -42.8524 -42.8524 -42.8324 -42.8324 -42.8315 -42.8315 -42.8312 -42.8312 -42.8203 -42.8203 -42.8203 -42.8203 -19.1965 -19.1965 -19.1939 -19.1939 -18.7765 -18.7765 -18.7600 -18.7600 -18.7285 -18.7285 -18.7271 -18.7271 -18.7005 -18.7005 -18.6754 -18.6754 -18.6492 -18.6492 -18.5567 -18.5567 -16.9044 -16.9044 -16.9006 -16.9006 -16.5471 -16.5471 -16.5296 -16.5296 -16.3466 -16.3466 -16.2926 -16.2926 -16.2867 -16.2867 -16.2533 -16.2533 -16.2460 -16.2460 -16.2198 -16.2198 -16.2110 -16.2110 -16.1925 -16.1925 -16.1729 -16.1729 -16.1600 -16.1600 -16.1113 -16.1113 -16.0827 -16.0827 -16.0564 -16.0564 -16.0265 -16.0265 -15.7446 -15.7446 -15.7405 -15.7405 6.1822 6.1822 7.5176 7.5176 7.6642 7.6642 8.6185 8.6185 8.8496 8.8496 9.3992 9.3992 11.6312 11.6312 12.2452 12.2452 12.2736 12.2736 12.5332 12.5332 12.8328 12.8328 12.9046 12.9046 13.1269 13.1269 13.3046 13.3046 13.5669 13.5669 13.8925 13.8925 13.9413 13.9413 14.1894 14.1894 14.5500 14.5500 14.5896 14.5896 14.7989 14.7989 14.9441 14.9441 15.0091 15.0091 15.0908 15.0908 15.2074 15.2074 15.2375 15.2375 15.2994 15.2994 15.4440 15.4440 15.4630 15.4630 15.5681 15.5681 15.7237 15.7237 16.0803 16.0803 16.3206 16.3206 16.8249 16.8249 16.8867 16.8867 17.0145 17.0145 17.3375 17.3375 17.6081 17.6081 17.6931 17.6931 17.7120 17.7120 18.1437 18.1437 18.4449 18.4449 18.5601 18.5601 18.6084 18.6084 18.7033 18.7033 18.9739 18.9739 19.0066 19.0066 19.3561 19.3561 19.3668 19.3668 19.6380 19.6380 19.7451 19.7451 19.9643 19.9643 20.0180 20.0180 20.0754 20.0754 20.0972 20.0972 20.1586 20.1586 20.2961 20.2961 20.4643 20.4643 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 0.7497 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2920 ( 9571 PWs) bands (ev): -43.0714 -43.0714 -43.0671 -43.0671 -42.8710 -42.8710 -42.8541 -42.8541 -42.8527 -42.8527 -42.8501 -42.8501 -42.8451 -42.8451 -42.8351 -42.8351 -42.8333 -42.8333 -42.8293 -42.8293 -19.1213 -19.1213 -19.1192 -19.1192 -18.7872 -18.7872 -18.7674 -18.7674 -18.7243 -18.7243 -18.7146 -18.7146 -18.7055 -18.7055 -18.6818 -18.6818 -18.6584 -18.6584 -18.5747 -18.5747 -16.8429 -16.8429 -16.8373 -16.8373 -16.5261 -16.5261 -16.5016 -16.5016 -16.3479 -16.3479 -16.3088 -16.3088 -16.2943 -16.2943 -16.2631 -16.2631 -16.2479 -16.2479 -16.2386 -16.2386 -16.2189 -16.2189 -16.1944 -16.1944 -16.1756 -16.1756 -16.1354 -16.1354 -16.1037 -16.1037 -16.0951 -16.0951 -16.0607 -16.0607 -16.0393 -16.0393 -15.8870 -15.8870 -15.8795 -15.8795 6.4195 6.4195 7.6788 7.6788 7.7911 7.7911 8.6378 8.6378 8.7978 8.7978 8.9969 8.9969 11.8777 11.8777 12.1684 12.1684 12.2276 12.2276 12.4553 12.4553 12.9992 12.9992 13.1161 13.1161 13.2730 13.2730 13.5164 13.5164 13.6872 13.6872 13.9808 13.9808 14.2317 14.2317 14.3310 14.3310 14.4949 14.4949 14.5955 14.5955 14.6285 14.6285 14.9069 14.9069 14.9196 14.9196 15.0349 15.0349 15.1017 15.1017 15.1381 15.1381 15.2116 15.2116 15.4689 15.4689 15.6328 15.6328 15.8047 15.8047 15.9313 15.9313 16.0887 16.0887 16.4205 16.4205 16.6650 16.6650 16.8190 16.8190 16.9856 16.9856 17.2320 17.2320 17.3121 17.3121 17.6539 17.6539 17.7906 17.7906 18.1331 18.1331 18.3513 18.3513 18.4146 18.4146 18.4646 18.4646 18.7001 18.7001 18.7863 18.7863 18.9395 18.9395 19.0306 19.0306 19.2005 19.2005 19.2272 19.2272 19.7415 19.7415 19.7754 19.7754 19.8340 19.8340 19.9386 19.9386 20.0462 20.0462 20.2430 20.2430 20.3019 20.3019 20.4707 20.4707 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 0.8673 0.8673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5840 ( 9577 PWs) bands (ev): -43.0047 -43.0047 -43.0002 -43.0002 -42.9211 -42.9211 -42.9165 -42.9165 -42.8597 -42.8597 -42.8461 -42.8461 -42.8451 -42.8451 -42.8444 -42.8444 -42.8389 -42.8389 -42.8370 -42.8370 -18.9590 -18.9590 -18.9571 -18.9571 -18.8358 -18.8358 -18.8213 -18.8213 -18.7123 -18.7123 -18.7059 -18.7059 -18.6973 -18.6973 -18.6818 -18.6818 -18.6766 -18.6766 -18.6231 -18.6231 -16.6422 -16.6422 -16.6310 -16.6310 -16.4682 -16.4682 -16.4340 -16.4340 -16.3891 -16.3891 -16.3627 -16.3627 -16.3410 -16.3410 -16.3235 -16.3235 -16.2891 -16.2891 -16.2664 -16.2664 -16.2190 -16.2190 -16.2084 -16.2084 -16.2023 -16.2023 -16.1733 -16.1733 -16.1376 -16.1376 -16.1105 -16.1105 -16.0917 -16.0917 -16.0811 -16.0811 -16.0579 -16.0579 -16.0546 -16.0546 7.0731 7.0731 7.9128 7.9128 8.1016 8.1016 8.2547 8.2547 8.5293 8.5293 8.5944 8.5944 12.1204 12.1204 12.1625 12.1625 12.2861 12.2861 12.5828 12.5828 13.3090 13.3090 13.4134 13.4134 13.5133 13.5133 13.7463 13.7463 13.8440 13.8440 13.9927 13.9927 14.1454 14.1454 14.3401 14.3401 14.4554 14.4554 14.6106 14.6106 14.7260 14.7260 14.7833 14.7833 14.8711 14.8711 15.0365 15.0365 15.0579 15.0579 15.3841 15.3841 15.4840 15.4840 15.5481 15.5481 15.6302 15.6302 15.7860 15.7860 16.1556 16.1556 16.3546 16.3546 16.6076 16.6076 16.6759 16.6759 16.7654 16.7654 16.9944 16.9944 17.0185 17.0185 17.3085 17.3085 17.6023 17.6023 17.7514 17.7514 17.9940 17.9940 18.0409 18.0409 18.1053 18.1053 18.2224 18.2224 18.3284 18.3284 18.4192 18.4192 18.5432 18.5432 18.7717 18.7717 18.8617 18.8617 19.0971 19.0971 19.1999 19.1999 19.3882 19.3882 19.4983 19.4983 19.6999 19.6999 20.0099 20.0099 20.1202 20.1202 20.2993 20.2993 20.4326 20.4326 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 0.9998 0.9998 0.9805 0.9805 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9568 PWs) bands (ev): -43.0952 -43.0952 -43.0932 -43.0932 -42.8775 -42.8775 -42.8542 -42.8542 -42.8510 -42.8510 -42.8326 -42.8326 -42.8316 -42.8316 -42.8304 -42.8304 -42.8205 -42.8205 -42.8203 -42.8203 -19.1959 -19.1959 -19.1946 -19.1946 -18.7791 -18.7791 -18.7742 -18.7742 -18.7295 -18.7295 -18.7289 -18.7289 -18.6915 -18.6915 -18.6705 -18.6705 -18.6073 -18.6073 -18.5928 -18.5928 -16.9030 -16.9030 -16.9016 -16.9016 -16.5531 -16.5531 -16.5368 -16.5368 -16.3423 -16.3423 -16.2990 -16.2990 -16.2690 -16.2690 -16.2421 -16.2421 -16.2365 -16.2365 -16.2326 -16.2326 -16.2159 -16.2159 -16.1810 -16.1810 -16.1561 -16.1561 -16.1499 -16.1499 -16.1166 -16.1166 -16.1125 -16.1125 -16.0683 -16.0683 -16.0221 -16.0221 -15.7456 -15.7456 -15.7412 -15.7412 6.6355 6.6355 7.0227 7.0227 7.5709 7.5709 8.4484 8.4484 8.8573 8.8573 9.5066 9.5066 11.6930 11.6930 12.4190 12.4190 12.5413 12.5413 12.6188 12.6188 12.6941 12.6941 12.7374 12.7374 13.1136 13.1136 13.2856 13.2856 13.5970 13.5970 14.0668 14.0668 14.1690 14.1690 14.2672 14.2672 14.3568 14.3568 14.5213 14.5213 14.8558 14.8558 14.8888 14.8888 14.9012 14.9012 15.0187 15.0187 15.1808 15.1808 15.2586 15.2586 15.2921 15.2921 15.3131 15.3131 15.5061 15.5061 15.6585 15.6585 15.9921 15.9921 16.0215 16.0215 16.1816 16.1816 16.6264 16.6264 17.1020 17.1020 17.1510 17.1510 17.2032 17.2032 17.5125 17.5125 17.6656 17.6656 17.7142 17.7142 18.1374 18.1374 18.3233 18.3233 18.4239 18.4239 18.4962 18.4962 18.7163 18.7163 18.7523 18.7523 19.0422 19.0422 19.3674 19.3674 19.4837 19.4837 19.5361 19.5361 19.6645 19.6645 19.9866 19.9866 20.0235 20.0235 20.1048 20.1048 20.1765 20.1765 20.1951 20.1951 20.3084 20.3084 20.6298 20.6298 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 0.8269 0.8269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2920 ( 9574 PWs) bands (ev): -43.0701 -43.0701 -43.0680 -43.0680 -42.8731 -42.8731 -42.8554 -42.8554 -42.8516 -42.8516 -42.8488 -42.8488 -42.8450 -42.8450 -42.8356 -42.8356 -42.8326 -42.8326 -42.8292 -42.8292 -19.1208 -19.1208 -19.1198 -19.1198 -18.7889 -18.7889 -18.7792 -18.7792 -18.7242 -18.7242 -18.7165 -18.7165 -18.6984 -18.6984 -18.6769 -18.6769 -18.6232 -18.6232 -18.6063 -18.6063 -16.8411 -16.8411 -16.8387 -16.8387 -16.5321 -16.5321 -16.5070 -16.5070 -16.3454 -16.3454 -16.3027 -16.3027 -16.2828 -16.2828 -16.2630 -16.2630 -16.2458 -16.2458 -16.2333 -16.2333 -16.2222 -16.2222 -16.1972 -16.1972 -16.1764 -16.1764 -16.1267 -16.1267 -16.1166 -16.1166 -16.0953 -16.0953 -16.0689 -16.0689 -16.0359 -16.0359 -15.8881 -15.8881 -15.8795 -15.8795 6.8583 6.8583 7.2124 7.2124 7.6951 7.6951 8.4826 8.4826 8.7803 8.7803 9.1608 9.1608 11.8208 11.8208 12.1507 12.1507 12.4729 12.4729 12.4897 12.4897 12.7085 12.7085 12.9353 12.9353 13.4879 13.4879 13.4923 13.4923 13.7932 13.7932 14.1886 14.1886 14.1947 14.1947 14.2338 14.2338 14.5016 14.5016 14.5253 14.5253 14.5796 14.5796 15.0676 15.0676 15.1268 15.1268 15.2170 15.2170 15.2280 15.2280 15.2512 15.2512 15.2660 15.2660 15.6376 15.6376 15.6786 15.6786 15.7822 15.7822 15.9562 15.9562 16.0964 16.0964 16.2060 16.2060 16.4845 16.4845 16.7823 16.7823 17.0265 17.0265 17.1634 17.1634 17.4681 17.4681 17.5381 17.5381 17.7222 17.7222 17.7583 17.7583 18.2423 18.2423 18.3109 18.3109 18.3303 18.3303 18.5726 18.5726 18.7668 18.7668 18.8018 18.8018 18.9078 18.9078 19.1372 19.1372 19.2001 19.2001 19.8092 19.8092 19.8264 19.8264 19.9264 19.9264 20.0077 20.0077 20.1147 20.1147 20.1586 20.1586 20.2513 20.2513 20.5299 20.5299 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5840 ( 9558 PWs) bands (ev): -43.0032 -43.0032 -43.0014 -43.0014 -42.9196 -42.9196 -42.9178 -42.9178 -42.8617 -42.8617 -42.8481 -42.8481 -42.8447 -42.8447 -42.8429 -42.8429 -42.8382 -42.8382 -42.8357 -42.8357 -18.9587 -18.9587 -18.9573 -18.9573 -18.8352 -18.8352 -18.8256 -18.8256 -18.7074 -18.7074 -18.7028 -18.7028 -18.6931 -18.6931 -18.6830 -18.6830 -18.6651 -18.6651 -18.6415 -18.6415 -16.6384 -16.6384 -16.6331 -16.6331 -16.4719 -16.4719 -16.4329 -16.4329 -16.3938 -16.3938 -16.3607 -16.3607 -16.3255 -16.3255 -16.3185 -16.3185 -16.2871 -16.2871 -16.2602 -16.2602 -16.2306 -16.2306 -16.2285 -16.2285 -16.2140 -16.2140 -16.1887 -16.1887 -16.1271 -16.1271 -16.1035 -16.1035 -16.0841 -16.0841 -16.0745 -16.0745 -16.0613 -16.0613 -16.0490 -16.0490 7.4763 7.4763 7.7019 7.7019 7.9722 7.9722 8.3404 8.3404 8.4230 8.4230 8.4474 8.4474 11.9715 11.9715 12.0117 12.0117 12.3658 12.3658 12.6981 12.6981 12.8220 12.8220 13.0340 13.0340 13.7452 13.7452 13.8316 13.8316 13.9946 13.9946 14.0762 14.0762 14.1957 14.1957 14.3595 14.3595 14.5423 14.5423 14.6572 14.6572 14.9820 14.9820 14.9846 14.9846 15.1093 15.1093 15.1483 15.1483 15.4416 15.4416 15.6124 15.6124 15.7309 15.7309 15.7988 15.7988 15.8808 15.8808 15.9386 15.9386 15.9469 15.9469 16.1503 16.1503 16.5111 16.5111 16.6660 16.6660 16.7289 16.7289 16.8201 16.8201 17.0388 17.0388 17.1652 17.1652 17.3545 17.3545 17.5988 17.5988 17.6653 17.6653 17.7392 17.7392 17.7722 17.7722 18.1229 18.1229 18.2739 18.2739 18.3296 18.3296 18.3531 18.3531 18.5863 18.5863 18.6242 18.6242 19.0258 19.0258 19.1774 19.1774 19.4489 19.4489 19.7015 19.7015 19.8179 19.8179 20.0443 20.0443 20.0561 20.0561 20.1660 20.1660 20.2972 20.2972 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 0.9325 0.9325 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9578 PWs) bands (ev): -43.0953 -43.0953 -43.0933 -43.0933 -42.8777 -42.8777 -42.8534 -42.8534 -42.8517 -42.8517 -42.8326 -42.8326 -42.8312 -42.8312 -42.8308 -42.8308 -42.8204 -42.8204 -42.8203 -42.8203 -19.1958 -19.1958 -19.1947 -19.1947 -18.7796 -18.7796 -18.7732 -18.7732 -18.7296 -18.7296 -18.7240 -18.7240 -18.7087 -18.7087 -18.6443 -18.6443 -18.6292 -18.6292 -18.5853 -18.5853 -16.9032 -16.9032 -16.9015 -16.9015 -16.5506 -16.5506 -16.5398 -16.5398 -16.3394 -16.3394 -16.3006 -16.3006 -16.2716 -16.2716 -16.2426 -16.2426 -16.2398 -16.2398 -16.2289 -16.2289 -16.2090 -16.2090 -16.1870 -16.1870 -16.1547 -16.1547 -16.1531 -16.1531 -16.1135 -16.1135 -16.1115 -16.1115 -16.0702 -16.0702 -16.0217 -16.0217 -15.7451 -15.7451 -15.7417 -15.7417 6.5795 6.5795 7.1671 7.1671 7.5081 7.5081 8.3219 8.3219 9.0444 9.0444 9.3801 9.3801 12.0207 12.0207 12.0979 12.0979 12.4082 12.4082 12.7543 12.7543 12.7741 12.7741 12.9359 12.9359 13.1801 13.1801 13.2597 13.2597 13.5759 13.5759 13.5944 13.5944 14.0322 14.0322 14.0584 14.0584 14.4874 14.4874 14.5204 14.5204 14.9160 14.9160 14.9906 14.9906 15.0107 15.0107 15.0743 15.0743 15.2631 15.2631 15.2884 15.2884 15.2946 15.2946 15.4497 15.4497 15.4543 15.4543 15.6468 15.6468 15.9558 15.9558 16.0499 16.0499 16.1989 16.1989 16.6258 16.6258 17.0596 17.0596 17.1703 17.1703 17.2402 17.2402 17.3442 17.3442 17.5738 17.5738 17.8022 17.8022 18.1313 18.1313 18.2705 18.2705 18.3681 18.3681 18.6381 18.6381 18.8553 18.8553 19.0583 19.0583 19.1225 19.1225 19.2317 19.2317 19.5089 19.5089 19.5580 19.5580 19.5877 19.5877 19.9405 19.9405 19.9704 19.9704 20.0088 20.0088 20.0995 20.0995 20.1470 20.1470 20.2306 20.2306 20.3901 20.3901 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 0.8818 0.8818 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2920 ( 9560 PWs) bands (ev): -43.0700 -43.0700 -43.0681 -43.0681 -42.8733 -42.8733 -42.8544 -42.8544 -42.8531 -42.8531 -42.8476 -42.8476 -42.8449 -42.8449 -42.8364 -42.8364 -42.8315 -42.8315 -42.8296 -42.8296 -19.1207 -19.1207 -19.1198 -19.1198 -18.7883 -18.7883 -18.7795 -18.7795 -18.7217 -18.7217 -18.7168 -18.7168 -18.7095 -18.7095 -18.6562 -18.6562 -18.6411 -18.6411 -18.6005 -18.6005 -16.8411 -16.8411 -16.8385 -16.8385 -16.5308 -16.5308 -16.5089 -16.5089 -16.3421 -16.3421 -16.3052 -16.3052 -16.2832 -16.2832 -16.2626 -16.2626 -16.2496 -16.2496 -16.2309 -16.2309 -16.2173 -16.2173 -16.2010 -16.2010 -16.1762 -16.1762 -16.1274 -16.1274 -16.1142 -16.1142 -16.0966 -16.0966 -16.0692 -16.0692 -16.0356 -16.0356 -15.8873 -15.8873 -15.8803 -15.8803 6.8016 6.8016 7.3567 7.3567 7.6396 7.6396 8.3572 8.3572 8.9395 8.9395 9.0772 9.0772 12.0111 12.0111 12.2056 12.2056 12.2747 12.2747 12.3047 12.3047 13.0708 13.0708 13.0813 13.0813 13.2185 13.2185 13.4563 13.4563 13.6501 13.6501 14.0644 14.0644 14.1464 14.1464 14.2511 14.2511 14.4563 14.4563 14.4780 14.4780 14.8292 14.8292 15.0347 15.0347 15.1563 15.1563 15.2307 15.2307 15.2456 15.2456 15.3211 15.3211 15.4278 15.4278 15.6132 15.6132 15.6601 15.6601 15.8103 15.8103 15.9553 15.9553 15.9833 15.9833 16.0687 16.0687 16.4831 16.4831 16.8800 16.8800 17.0295 17.0295 17.1446 17.1446 17.4984 17.4984 17.6187 17.6187 17.6716 17.6716 17.8692 17.8692 18.1392 18.1392 18.2742 18.2742 18.3068 18.3068 18.7484 18.7484 18.7665 18.7665 18.9110 18.9110 18.9837 18.9837 19.0212 19.0212 19.1415 19.1415 19.7276 19.7276 19.8080 19.8080 19.8939 19.8939 20.0182 20.0182 20.0538 20.0538 20.1693 20.1693 20.2543 20.2543 20.4491 20.4491 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 0.8072 0.8072 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5840 ( 9557 PWs) bands (ev): -43.0033 -43.0033 -43.0013 -43.0013 -42.9196 -42.9196 -42.9177 -42.9177 -42.8617 -42.8617 -42.8478 -42.8478 -42.8444 -42.8444 -42.8434 -42.8434 -42.8376 -42.8376 -42.8363 -42.8363 -18.9585 -18.9585 -18.9574 -18.9574 -18.8343 -18.8343 -18.8267 -18.8267 -18.7086 -18.7086 -18.7040 -18.7040 -18.6855 -18.6855 -18.6824 -18.6824 -18.6727 -18.6727 -18.6396 -18.6396 -16.6387 -16.6387 -16.6328 -16.6328 -16.4716 -16.4716 -16.4346 -16.4346 -16.3921 -16.3921 -16.3615 -16.3615 -16.3263 -16.3263 -16.3146 -16.3146 -16.2888 -16.2888 -16.2604 -16.2604 -16.2332 -16.2332 -16.2257 -16.2257 -16.2162 -16.2162 -16.1886 -16.1886 -16.1265 -16.1265 -16.1026 -16.1026 -16.0859 -16.0859 -16.0704 -16.0704 -16.0621 -16.0621 -16.0508 -16.0508 7.4092 7.4092 7.8672 7.8672 7.9432 7.9432 8.2483 8.2483 8.3786 8.3786 8.5073 8.5073 12.0597 12.0597 12.1180 12.1180 12.3839 12.3839 12.4325 12.4325 12.7106 12.7106 13.1051 13.1051 13.6254 13.6254 13.9638 13.9638 14.0478 14.0478 14.1999 14.1999 14.3087 14.3087 14.3572 14.3572 14.5335 14.5335 14.5900 14.5900 14.9122 14.9122 15.0506 15.0506 15.1417 15.1417 15.1815 15.1815 15.3607 15.3607 15.5146 15.5146 15.6169 15.6169 15.7714 15.7714 15.8561 15.8561 15.9203 15.9203 16.0833 16.0833 16.1187 16.1187 16.3308 16.3308 16.4349 16.4349 16.8879 16.8879 16.9673 16.9673 17.1432 17.1432 17.3048 17.3048 17.3572 17.3572 17.6772 17.6772 17.8556 17.8556 17.8845 17.8845 17.9260 17.9260 17.9914 17.9914 18.1908 18.1908 18.2160 18.2160 18.3343 18.3343 18.4177 18.4177 18.6649 18.6649 18.7152 18.7152 19.3222 19.3222 19.4072 19.4072 19.5711 19.5711 19.6832 19.6832 19.9962 19.9962 20.1210 20.1210 20.3419 20.3419 20.4121 20.4121 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 0.0861 0.0861 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.1586 ev ! total energy = -1466.34147002 Ry Harris-Foulkes estimate = -1466.34147002 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -298.77968943 Ry hartree contribution = 241.67982712 Ry xc contribution = -236.40995682 Ry ewald contribution = -1172.83100913 Ry smearing contrib. (-TS) = -0.00064176 Ry convergence has been achieved in 11 iterations Writing output data file Ge3Mo5.save init_run : 4.40s CPU 4.50s WALL ( 1 calls) electrons : 151.39s CPU 152.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.06s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 132.93s CPU 134.19s WALL ( 12 calls) sum_band : 16.98s CPU 17.22s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.08s WALL ( 12 calls) newd : 1.39s CPU 1.41s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 300 calls) cegterg : 130.50s CPU 131.68s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.07s WALL ( 144 calls) addusdens : 0.43s CPU 0.42s WALL ( 12 calls) Called by *egterg: h_psi : 74.24s CPU 75.40s WALL ( 613 calls) s_psi : 9.27s CPU 9.28s WALL ( 613 calls) g_psi : 0.07s CPU 0.08s WALL ( 457 calls) cdiaghg : 37.79s CPU 37.87s WALL ( 589 calls) cegterg:over : 5.35s CPU 5.32s WALL ( 457 calls) cegterg:upda : 3.08s CPU 3.07s WALL ( 457 calls) cegterg:last : 1.40s CPU 1.40s WALL ( 144 calls) cdiaghg:chol : 1.81s CPU 1.86s WALL ( 589 calls) cdiaghg:inve : 1.57s CPU 1.54s WALL ( 589 calls) cdiaghg:para : 3.09s CPU 3.07s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 59.99s CPU 61.14s WALL ( 613 calls) h_psi:vnl : 14.15s CPU 14.16s WALL ( 613 calls) add_vuspsi : 7.50s CPU 7.48s WALL ( 613 calls) General routines calbec : 9.13s CPU 9.17s WALL ( 757 calls) fft : 0.18s CPU 0.20s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 69.06s CPU 70.35s WALL ( 356324 calls) interpolate : 0.08s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 43.83s CPU 44.86s WALL ( 356786 calls) PWSCF : 2m42.60s CPU 2m45.74s WALL This run was terminated on: 22:20:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=