Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 6:44 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 60 37 10 2222 1053 154 Max 62 38 11 2225 1071 157 Sum 4381 2677 745 160075 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 = 18 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mo 14.00 95.94000 Mo( 1.00) C 4.00 12.01070 C( 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: 160075 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 76555 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 282, 206) NL pseudopotentials 0.97 Mb ( 141, 452) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2223) G-vector shells 0.01 Mb ( 1048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 282, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.84 Mb ( 452, 2, 206) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 171.98674, renormalised to 172.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 67.3 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 = 9.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -1490.26514060 Ry Harris-Foulkes estimate = -1491.61008066 Ry estimated scf accuracy < 1.70919733 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 4.2 total cpu time spent up to now is 51.5 secs total energy = -1489.30433166 Ry Harris-Foulkes estimate = -1493.06953398 Ry estimated scf accuracy < 12.56878081 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 4.6 total cpu time spent up to now is 71.5 secs total energy = -1490.52071070 Ry Harris-Foulkes estimate = -1491.89445543 Ry estimated scf accuracy < 8.76446232 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 3.5 total cpu time spent up to now is 86.5 secs total energy = -1491.22981076 Ry Harris-Foulkes estimate = -1491.24941804 Ry estimated scf accuracy < 0.07645630 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 3.9 total cpu time spent up to now is 101.4 secs total energy = -1491.23843130 Ry Harris-Foulkes estimate = -1491.23972014 Ry estimated scf accuracy < 0.00314267 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 5.8 total cpu time spent up to now is 120.4 secs total energy = -1491.23909422 Ry Harris-Foulkes estimate = -1491.23941771 Ry estimated scf accuracy < 0.00065641 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 133.8 secs total energy = -1491.23925242 Ry Harris-Foulkes estimate = -1491.23928817 Ry estimated scf accuracy < 0.00007601 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 2.3 total cpu time spent up to now is 146.9 secs total energy = -1491.23926751 Ry Harris-Foulkes estimate = -1491.23926815 Ry estimated scf accuracy < 0.00000147 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 164.4 secs total energy = -1491.23926813 Ry Harris-Foulkes estimate = -1491.23926820 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.9 total cpu time spent up to now is 178.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9549 PWs) bands (ev): -42.1182 -42.1182 -42.0721 -42.0721 -42.0721 -42.0721 -42.0543 -42.0543 -42.0419 -42.0419 -42.0419 -42.0419 -41.9042 -41.9042 -41.9010 -41.9010 -41.6297 -41.6297 -41.6294 -41.6294 -18.0483 -18.0483 -18.0464 -18.0464 -18.0100 -18.0100 -18.0056 -18.0056 -17.9922 -17.9922 -17.9587 -17.9587 -17.9303 -17.9303 -17.8413 -17.8413 -17.5552 -17.5552 -17.5142 -17.5142 -15.7685 -15.7685 -15.7460 -15.7460 -15.6436 -15.6436 -15.6280 -15.6280 -15.6001 -15.6001 -15.5929 -15.5929 -15.5194 -15.5194 -15.4844 -15.4844 -15.4755 -15.4755 -15.4556 -15.4556 -15.4450 -15.4450 -15.3744 -15.3744 -15.3044 -15.3044 -15.2887 -15.2887 -15.2476 -15.2476 -15.1756 -15.1756 -15.0219 -15.0219 -15.0159 -15.0159 -14.6097 -14.6097 -14.6088 -14.6088 5.8461 5.8461 7.8014 7.8014 8.0993 8.0993 8.5110 8.5110 8.5327 8.5327 9.7416 9.7416 9.7512 9.7512 10.1832 10.1832 12.4340 12.4340 12.4804 12.4804 12.5651 12.5651 12.5793 12.5793 13.0503 13.0503 13.5749 13.5749 13.5800 13.5800 13.9637 13.9637 14.0343 14.0343 14.0591 14.0591 14.2187 14.2187 14.2466 14.2466 14.7268 14.7268 14.7572 14.7572 14.8560 14.8560 14.8665 14.8665 15.0863 15.0863 15.5203 15.5203 15.5542 15.5542 15.6634 15.6634 15.8184 15.8184 15.9841 15.9841 15.9862 15.9862 16.2453 16.2453 16.2624 16.2624 16.4016 16.4016 16.4209 16.4209 16.6528 16.6528 16.6916 16.6916 17.2504 17.2504 17.9856 17.9856 18.1449 18.1449 18.3764 18.3764 19.2219 19.2219 19.2458 19.2458 19.2584 19.2584 19.3364 19.3364 19.6581 19.6581 19.6921 19.6921 19.7181 19.7181 19.7250 19.7250 20.8083 20.8083 20.8557 20.8557 20.9080 20.9080 20.9373 20.9373 20.9616 20.9616 20.9707 20.9707 20.9987 20.9987 21.0196 21.0196 21.0400 21.0400 21.1218 21.1218 21.2695 21.2695 21.3747 21.3747 21.6638 21.6638 21.8187 21.8187 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 0.4797 0.4797 0.1376 0.1376 0.0594 0.0594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2920 ( 9537 PWs) bands (ev): -42.1119 -42.1119 -42.0692 -42.0692 -42.0692 -42.0692 -42.0600 -42.0600 -42.0449 -42.0449 -42.0449 -42.0449 -41.8784 -41.8784 -41.8760 -41.8760 -41.6566 -41.6566 -41.6562 -41.6562 -18.0157 -18.0157 -18.0043 -18.0043 -17.9837 -17.9837 -17.9769 -17.9769 -17.9556 -17.9556 -17.9464 -17.9464 -17.9398 -17.9398 -17.8550 -17.8550 -17.5737 -17.5737 -17.5369 -17.5369 -15.7319 -15.7319 -15.6980 -15.6980 -15.6448 -15.6448 -15.6052 -15.6052 -15.5983 -15.5983 -15.5818 -15.5818 -15.5054 -15.5054 -15.4994 -15.4994 -15.4769 -15.4769 -15.4200 -15.4200 -15.4163 -15.4163 -15.3686 -15.3686 -15.3474 -15.3474 -15.2822 -15.2822 -15.2334 -15.2334 -15.1694 -15.1694 -15.0486 -15.0486 -15.0384 -15.0384 -14.7600 -14.7600 -14.7574 -14.7574 6.0716 6.0716 7.8797 7.8797 7.8966 7.8966 8.6511 8.6511 8.6733 8.6733 9.6375 9.6375 9.7458 9.7458 9.7500 9.7500 12.2907 12.2907 12.2914 12.2914 12.7823 12.7823 12.8525 12.8525 13.4703 13.4703 13.5543 13.5543 13.5599 13.5599 14.0465 14.0465 14.0634 14.0634 14.1846 14.1846 14.4960 14.4960 14.5002 14.5002 14.8225 14.8225 14.8564 14.8564 15.0373 15.0373 15.0418 15.0418 15.4639 15.4639 15.4827 15.4827 15.5819 15.5819 15.6043 15.6043 15.8251 15.8251 15.8330 15.8330 15.9131 15.9131 15.9223 15.9223 15.9252 15.9252 16.0539 16.0539 16.6439 16.6439 16.8789 16.8789 16.9068 16.9068 17.3608 17.3608 18.0717 18.0717 18.2189 18.2189 18.4751 18.4751 18.8916 18.8916 18.9196 18.9196 19.0638 19.0638 19.1559 19.1559 19.6882 19.6882 19.7331 19.7331 19.7353 19.7353 19.7961 19.7961 20.2158 20.2158 20.2915 20.2915 20.3908 20.3908 20.7370 20.7370 20.7772 20.7772 20.8071 20.8071 21.0250 21.0250 21.0478 21.0478 21.1758 21.1758 21.2254 21.2254 21.2326 21.2326 21.3301 21.3301 21.3814 21.3814 21.4125 21.4125 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 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.0959 -42.0959 -42.0763 -42.0763 -42.0618 -42.0618 -42.0618 -42.0618 -42.0524 -42.0524 -42.0524 -42.0524 -41.8111 -41.8111 -41.8097 -41.8097 -41.7261 -41.7261 -41.7261 -41.7261 -17.9991 -17.9991 -17.9874 -17.9874 -17.9817 -17.9817 -17.9628 -17.9628 -17.9407 -17.9407 -17.8923 -17.8923 -17.7935 -17.7935 -17.7752 -17.7752 -17.6463 -17.6463 -17.6188 -17.6188 -15.6948 -15.6948 -15.6825 -15.6825 -15.5727 -15.5727 -15.5549 -15.5549 -15.5245 -15.5245 -15.5141 -15.5141 -15.4653 -15.4653 -15.4634 -15.4634 -15.4461 -15.4461 -15.4163 -15.4163 -15.3745 -15.3745 -15.3698 -15.3698 -15.3604 -15.3604 -15.2911 -15.2911 -15.1866 -15.1866 -15.1457 -15.1457 -15.1141 -15.1141 -15.1105 -15.1105 -15.0977 -15.0977 -15.0932 -15.0932 6.6692 6.6692 7.3782 7.3782 8.1472 8.1472 8.7335 8.7335 9.0379 9.0379 9.0586 9.0586 9.5156 9.5156 9.5269 9.5269 12.3275 12.3275 12.3279 12.3279 12.9951 12.9951 12.9991 12.9991 13.6144 13.6144 13.6823 13.6823 14.3218 14.3218 14.3437 14.3437 14.3450 14.3450 14.3484 14.3484 14.5875 14.5875 14.6035 14.6035 14.6168 14.6168 15.0518 15.0518 15.0773 15.0773 15.0924 15.0924 15.3805 15.3805 15.3874 15.3874 15.4435 15.4435 15.4606 15.4606 15.4715 15.4715 15.4777 15.4777 16.1906 16.1906 16.2052 16.2052 16.3489 16.3489 16.7009 16.7009 16.7034 16.7034 16.7693 16.7693 17.1151 17.1151 17.6607 17.6607 18.4351 18.4351 18.5333 18.5333 18.6099 18.6099 18.8936 18.8936 18.9654 18.9654 18.9821 18.9821 18.9995 18.9995 19.3185 19.3185 19.3536 19.3536 19.4228 19.4228 19.5739 19.5739 19.5957 19.5957 19.6158 19.6158 19.6931 19.6931 19.7934 19.7934 19.9578 19.9578 20.3504 20.3504 20.3641 20.3641 20.3802 20.3802 20.4052 20.4052 21.1598 21.1598 21.3150 21.3150 21.4262 21.4262 21.4400 21.4400 21.4591 21.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9565 PWs) bands (ev): -42.1169 -42.1169 -42.0737 -42.0737 -42.0723 -42.0723 -42.0542 -42.0542 -42.0426 -42.0426 -42.0419 -42.0419 -41.9033 -41.9033 -41.9011 -41.9011 -41.6298 -41.6298 -41.6297 -41.6297 -18.0481 -18.0481 -18.0468 -18.0468 -18.0101 -18.0101 -18.0089 -18.0089 -17.9918 -17.9918 -17.9620 -17.9620 -17.9296 -17.9296 -17.8330 -17.8330 -17.5510 -17.5510 -17.5208 -17.5208 -15.7632 -15.7632 -15.7472 -15.7472 -15.6490 -15.6490 -15.6347 -15.6347 -15.6177 -15.6177 -15.5891 -15.5891 -15.5230 -15.5230 -15.4904 -15.4904 -15.4839 -15.4839 -15.4390 -15.4390 -15.3958 -15.3958 -15.3698 -15.3698 -15.3164 -15.3164 -15.2915 -15.2915 -15.2389 -15.2389 -15.1985 -15.1985 -15.0223 -15.0223 -15.0177 -15.0177 -14.6101 -14.6101 -14.6088 -14.6088 6.0385 6.0385 7.6370 7.6370 8.1062 8.1062 8.3029 8.3029 8.4069 8.4069 9.6739 9.6739 9.7800 9.7800 10.3015 10.3015 12.1938 12.1938 12.5198 12.5198 12.8592 12.8592 12.9206 12.9206 13.0555 13.0555 13.6484 13.6484 13.8245 13.8245 13.8402 13.8402 13.9048 13.9048 13.9728 13.9728 14.1359 14.1359 14.2853 14.2853 14.6798 14.6798 14.7373 14.7373 14.9929 14.9929 15.0589 15.0589 15.1537 15.1537 15.4651 15.4651 15.5637 15.5637 15.7650 15.7650 15.8326 15.8326 16.0643 16.0643 16.1085 16.1085 16.1281 16.1281 16.2001 16.2001 16.5022 16.5022 16.6056 16.6056 16.7427 16.7427 16.7759 16.7759 17.0747 17.0747 17.7141 17.7141 17.9557 17.9557 18.5226 18.5226 18.7970 18.7970 19.0099 19.0099 19.0778 19.0778 19.1146 19.1146 19.2246 19.2246 19.4301 19.4301 19.7510 19.7510 19.9280 19.9280 20.4134 20.4134 20.6652 20.6652 20.6764 20.6764 20.8394 20.8394 20.8703 20.8703 20.9645 20.9645 21.0865 21.0865 21.1152 21.1152 21.2523 21.2523 21.2861 21.2861 21.3542 21.3542 21.5719 21.5719 21.6388 21.6388 21.8508 21.8508 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 0.9996 0.9996 0.4303 0.4303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.1108 -42.1108 -42.0705 -42.0705 -42.0693 -42.0693 -42.0602 -42.0602 -42.0453 -42.0453 -42.0450 -42.0450 -41.8782 -41.8782 -41.8761 -41.8761 -41.6566 -41.6566 -41.6564 -41.6564 -18.0160 -18.0160 -18.0079 -18.0079 -17.9823 -17.9823 -17.9743 -17.9743 -17.9584 -17.9584 -17.9502 -17.9502 -17.9387 -17.9387 -17.8476 -17.8476 -17.5702 -17.5702 -17.5429 -17.5429 -15.7242 -15.7242 -15.6968 -15.6968 -15.6503 -15.6503 -15.6191 -15.6191 -15.6124 -15.6124 -15.5755 -15.5755 -15.5123 -15.5123 -15.4894 -15.4894 -15.4675 -15.4675 -15.4377 -15.4377 -15.3789 -15.3789 -15.3624 -15.3624 -15.3527 -15.3527 -15.2862 -15.2862 -15.2259 -15.2259 -15.1884 -15.1884 -15.0475 -15.0475 -15.0402 -15.0402 -14.7600 -14.7600 -14.7575 -14.7575 6.2423 6.2423 7.7684 7.7684 7.8696 7.8696 8.4537 8.4537 8.5775 8.5775 9.6284 9.6284 9.6846 9.6846 9.8770 9.8770 12.2756 12.2756 12.5706 12.5706 12.7430 12.7430 12.8534 12.8534 13.3229 13.3229 13.7517 13.7517 13.8132 13.8132 13.9906 13.9906 14.0395 14.0395 14.1625 14.1625 14.3013 14.3013 14.4251 14.4251 14.7928 14.7928 14.9856 14.9856 15.0818 15.0818 15.1212 15.1212 15.3198 15.3198 15.5339 15.5339 15.5713 15.5713 15.7873 15.7873 15.8853 15.8853 15.8950 15.8950 15.9857 15.9857 16.1015 16.1015 16.1775 16.1775 16.1903 16.1903 16.4751 16.4751 16.9243 16.9243 16.9467 16.9467 17.1090 17.1090 17.9159 17.9159 18.1679 18.1679 18.3771 18.3771 18.6441 18.6441 18.8475 18.8475 18.9517 18.9517 19.0273 19.0273 19.3981 19.3981 19.4542 19.4542 19.5551 19.5551 19.6976 19.6976 20.0235 20.0235 20.3143 20.3143 20.4719 20.4719 20.6029 20.6029 20.7035 20.7035 20.7662 20.7662 20.8336 20.8336 20.9444 20.9444 21.1871 21.1871 21.2315 21.2315 21.2812 21.2812 21.5879 21.5879 21.6269 21.6269 21.7438 21.7438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5840 ( 9577 PWs) bands (ev): -42.0950 -42.0950 -42.0757 -42.0757 -42.0625 -42.0625 -42.0618 -42.0618 -42.0528 -42.0528 -42.0527 -42.0527 -41.8108 -41.8108 -41.8099 -41.8099 -41.7261 -41.7261 -41.7259 -41.7259 -18.0007 -18.0007 -17.9887 -17.9887 -17.9836 -17.9836 -17.9631 -17.9631 -17.9371 -17.9371 -17.8869 -17.8869 -17.7919 -17.7919 -17.7785 -17.7785 -17.6437 -17.6437 -17.6234 -17.6234 -15.6922 -15.6922 -15.6838 -15.6838 -15.5731 -15.5731 -15.5487 -15.5487 -15.5163 -15.5163 -15.5080 -15.5080 -15.4780 -15.4780 -15.4727 -15.4727 -15.4557 -15.4557 -15.4248 -15.4248 -15.3847 -15.3847 -15.3604 -15.3604 -15.3404 -15.3404 -15.2954 -15.2954 -15.1790 -15.1790 -15.1578 -15.1578 -15.1129 -15.1129 -15.1034 -15.1034 -15.0969 -15.0969 -15.0941 -15.0941 6.7695 6.7695 7.3830 7.3830 8.1549 8.1549 8.7395 8.7395 8.8793 8.8793 9.0939 9.0939 9.4010 9.4010 9.4484 9.4484 12.3036 12.3036 12.5797 12.5797 12.8426 12.8426 13.0032 13.0032 13.6009 13.6009 13.9873 13.9873 14.1648 14.1648 14.2692 14.2692 14.3984 14.3984 14.4983 14.4983 14.5453 14.5453 14.6361 14.6361 14.6781 14.6781 14.8090 14.8090 14.9280 14.9280 14.9814 14.9814 15.2683 15.2683 15.3033 15.3033 15.5645 15.5645 15.6625 15.6625 15.6805 15.6805 15.8890 15.8890 16.2094 16.2094 16.2873 16.2873 16.4376 16.4376 16.7027 16.7027 16.8532 16.8532 16.8660 16.8660 17.2526 17.2526 17.4916 17.4916 18.1377 18.1377 18.2147 18.2147 18.3910 18.3910 18.4838 18.4838 18.5846 18.5846 18.7189 18.7189 18.9504 18.9504 18.9755 18.9755 19.0807 19.0807 19.3615 19.3615 19.5802 19.5802 19.7593 19.7593 19.8465 19.8465 19.9409 19.9409 20.1265 20.1265 20.2251 20.2251 20.3266 20.3266 20.3765 20.3765 20.4657 20.4657 20.5687 20.5687 21.2515 21.2515 21.2872 21.2872 21.5019 21.5019 21.5459 21.5459 21.7731 21.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 9568 PWs) bands (ev): -42.1153 -42.1153 -42.0753 -42.0753 -42.0724 -42.0724 -42.0543 -42.0543 -42.0430 -42.0430 -42.0420 -42.0420 -41.9024 -41.9024 -41.9013 -41.9013 -41.6299 -41.6299 -41.6297 -41.6297 -18.0495 -18.0495 -18.0450 -18.0450 -18.0147 -18.0147 -18.0079 -18.0079 -17.9918 -17.9918 -17.9652 -17.9652 -17.9286 -17.9286 -17.8250 -17.8250 -17.5434 -17.5434 -17.5310 -17.5310 -15.7543 -15.7543 -15.7512 -15.7512 -15.6557 -15.6557 -15.6409 -15.6409 -15.6308 -15.6308 -15.5861 -15.5861 -15.5244 -15.5244 -15.4955 -15.4955 -15.4864 -15.4864 -15.4215 -15.4215 -15.3623 -15.3623 -15.3554 -15.3554 -15.3154 -15.3154 -15.3011 -15.3011 -15.2435 -15.2435 -15.2217 -15.2217 -15.0222 -15.0222 -15.0199 -15.0199 -14.6104 -14.6104 -14.6089 -14.6089 6.3196 6.3196 7.3433 7.3433 8.1130 8.1130 8.1409 8.1409 8.3074 8.3074 9.6020 9.6020 9.7653 9.7653 10.5176 10.5176 11.8512 11.8512 12.7492 12.7492 13.0936 13.0936 13.1014 13.1014 13.4731 13.4731 13.5335 13.5335 13.5906 13.5906 13.6787 13.6787 13.9094 13.9094 14.1511 14.1511 14.2020 14.2020 14.3215 14.3215 14.7327 14.7327 14.7546 14.7546 15.1320 15.1320 15.1677 15.1677 15.2100 15.2100 15.3097 15.3097 15.5612 15.5612 15.7103 15.7103 15.8772 15.8772 15.9012 15.9012 15.9128 15.9128 16.1700 16.1700 16.2446 16.2446 16.3416 16.3416 16.8696 16.8696 16.8904 16.8904 17.2160 17.2160 17.2302 17.2302 17.7220 17.7220 17.8043 17.8043 18.2770 18.2770 18.3244 18.3244 18.4468 18.4468 18.7162 18.7162 19.1122 19.1122 19.1597 19.1597 19.4772 19.4772 19.5808 19.5808 20.0195 20.0195 20.5803 20.5803 20.6515 20.6515 20.6924 20.6924 20.8072 20.8072 20.8076 20.8076 20.8720 20.8720 20.9313 20.9313 21.0708 21.0708 21.1074 21.1074 21.1889 21.1889 21.3638 21.3638 21.4617 21.4617 21.5200 21.5200 21.6425 21.6425 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 0.9997 0.9997 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 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): -42.1093 -42.1093 -42.0719 -42.0719 -42.0694 -42.0694 -42.0601 -42.0601 -42.0458 -42.0458 -42.0451 -42.0451 -41.8773 -41.8773 -41.8764 -41.8764 -41.6567 -41.6567 -41.6566 -41.6566 -18.0156 -18.0156 -18.0118 -18.0118 -17.9810 -17.9810 -17.9713 -17.9713 -17.9602 -17.9602 -17.9552 -17.9552 -17.9375 -17.9375 -17.8404 -17.8404 -17.5633 -17.5633 -17.5521 -17.5521 -15.7138 -15.7138 -15.6954 -15.6954 -15.6581 -15.6581 -15.6345 -15.6345 -15.6205 -15.6205 -15.5708 -15.5708 -15.5122 -15.5122 -15.4917 -15.4917 -15.4561 -15.4561 -15.4407 -15.4407 -15.3733 -15.3733 -15.3579 -15.3579 -15.3257 -15.3257 -15.2963 -15.2963 -15.2218 -15.2218 -15.2106 -15.2106 -15.0461 -15.0461 -15.0423 -15.0423 -14.7599 -14.7599 -14.7575 -14.7575 6.4756 6.4756 7.5742 7.5742 7.8393 7.8393 8.2735 8.2735 8.5148 8.5148 9.5208 9.5208 9.6710 9.6710 10.0782 10.0782 12.0894 12.0894 12.7418 12.7418 12.8550 12.8550 13.1820 13.1820 13.3257 13.3257 13.5568 13.5568 13.8207 13.8207 13.8508 13.8508 14.0183 14.0183 14.3225 14.3225 14.3907 14.3907 14.5338 14.5338 14.7440 14.7440 14.8989 14.8989 15.1597 15.1597 15.1788 15.1788 15.2551 15.2551 15.4447 15.4447 15.5686 15.5686 15.7085 15.7085 15.9732 15.9732 16.0395 16.0395 16.1416 16.1416 16.1861 16.1861 16.2358 16.2358 16.4232 16.4232 16.4528 16.4528 16.9461 16.9461 17.0714 17.0714 17.3090 17.3090 17.3402 17.3402 18.1794 18.1794 18.3354 18.3354 18.4399 18.4399 18.5679 18.5679 18.9410 18.9410 18.9724 18.9724 19.0834 19.0834 19.2204 19.2204 19.4766 19.4766 19.5844 19.5844 19.9270 19.9270 20.1455 20.1455 20.3938 20.3938 20.6373 20.6373 20.7512 20.7512 20.7903 20.7903 20.8153 20.8153 20.9118 20.9118 21.0440 21.0440 21.3912 21.3912 21.4480 21.4480 21.4601 21.4601 21.5621 21.5621 21.6535 21.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5074 0.5074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.0939 -42.0939 -42.0752 -42.0752 -42.0632 -42.0632 -42.0620 -42.0620 -42.0530 -42.0530 -42.0530 -42.0530 -41.8105 -41.8105 -41.8099 -41.8099 -41.7260 -41.7260 -41.7259 -41.7259 -18.0021 -18.0021 -17.9899 -17.9899 -17.9854 -17.9854 -17.9633 -17.9633 -17.9336 -17.9336 -17.8815 -17.8815 -17.7886 -17.7886 -17.7835 -17.7835 -17.6387 -17.6387 -17.6303 -17.6303 -15.6908 -15.6908 -15.6837 -15.6837 -15.5721 -15.5721 -15.5400 -15.5400 -15.5119 -15.5119 -15.5002 -15.5002 -15.4937 -15.4937 -15.4786 -15.4786 -15.4577 -15.4577 -15.4369 -15.4369 -15.3944 -15.3944 -15.3543 -15.3543 -15.3235 -15.3235 -15.2978 -15.2978 -15.1751 -15.1751 -15.1662 -15.1662 -15.1115 -15.1115 -15.1002 -15.1002 -15.0975 -15.0975 -15.0921 -15.0921 6.8808 6.8808 7.3831 7.3831 8.2208 8.2208 8.6296 8.6296 8.7919 8.7919 9.1463 9.1463 9.2954 9.2954 9.3193 9.3193 12.2732 12.2732 12.6693 12.6693 13.2205 13.2205 13.2712 13.2712 13.3341 13.3341 13.6880 13.6880 14.0968 14.0968 14.2849 14.2849 14.3162 14.3162 14.3598 14.3598 14.4229 14.4229 14.6802 14.6802 14.6978 14.6978 14.8160 14.8160 15.0888 15.0888 15.1597 15.1597 15.1912 15.1912 15.3036 15.3036 15.5272 15.5272 15.7811 15.7811 15.8146 15.8146 16.1883 16.1883 16.4496 16.4496 16.4868 16.4868 16.5277 16.5277 16.7515 16.7515 17.0163 17.0163 17.0560 17.0560 17.4422 17.4422 17.5295 17.5295 17.6324 17.6324 17.7892 17.7892 17.8328 17.8328 17.9811 17.9811 18.5132 18.5132 18.6034 18.6034 18.6893 18.6893 18.8991 18.8991 19.0119 19.0119 19.2761 19.2761 19.4961 19.4961 19.6962 19.6962 19.9511 19.9511 20.0831 20.0831 20.1548 20.1548 20.2939 20.2939 20.3324 20.3324 20.3398 20.3398 20.9221 20.9221 20.9660 20.9660 21.2081 21.2081 21.2426 21.2426 21.3179 21.3179 21.3413 21.3413 21.9027 21.9027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.1154 -42.1154 -42.0744 -42.0744 -42.0731 -42.0731 -42.0543 -42.0543 -42.0428 -42.0428 -42.0423 -42.0423 -41.9025 -41.9025 -41.9014 -41.9014 -41.6299 -41.6299 -41.6298 -41.6298 -18.0489 -18.0489 -18.0457 -18.0457 -18.0147 -18.0147 -18.0079 -18.0079 -17.9918 -17.9918 -17.9649 -17.9649 -17.9291 -17.9291 -17.8248 -17.8248 -17.5439 -17.5439 -17.5306 -17.5306 -15.7562 -15.7562 -15.7490 -15.7490 -15.6537 -15.6537 -15.6444 -15.6444 -15.6303 -15.6303 -15.5860 -15.5860 -15.5241 -15.5241 -15.4939 -15.4939 -15.4876 -15.4876 -15.4208 -15.4208 -15.3629 -15.3629 -15.3496 -15.3496 -15.3270 -15.3270 -15.2975 -15.2975 -15.2392 -15.2392 -15.2240 -15.2240 -15.0221 -15.0221 -15.0200 -15.0200 -14.6103 -14.6103 -14.6090 -14.6090 6.3023 6.3023 7.4901 7.4901 7.8766 7.8766 8.1130 8.1130 8.4239 8.4239 9.5008 9.5008 10.0213 10.0213 10.3536 10.3536 11.8951 11.8951 12.6819 12.6819 13.1227 13.1227 13.1292 13.1292 13.4181 13.4181 13.4538 13.4538 13.6684 13.6684 13.9688 13.9688 14.0522 14.0522 14.1332 14.1332 14.1805 14.1805 14.2477 14.2477 14.5015 14.5015 14.7345 14.7345 14.8833 14.8833 14.9718 14.9718 15.1775 15.1775 15.5072 15.5072 15.5513 15.5513 15.8185 15.8185 15.9197 15.9197 15.9339 15.9339 15.9773 15.9773 16.0938 16.0938 16.2328 16.2328 16.4681 16.4681 16.7833 16.7833 17.0129 17.0129 17.1220 17.1220 17.5607 17.5607 17.6603 17.6603 17.7568 17.7568 17.9374 17.9374 18.1387 18.1387 18.4689 18.4689 19.2399 19.2399 19.2620 19.2620 19.4109 19.4109 19.4591 19.4591 19.5471 19.5471 19.8654 19.8654 20.2492 20.2492 20.5611 20.5611 20.6163 20.6163 20.7245 20.7245 20.7565 20.7565 20.7982 20.7982 20.8341 20.8341 20.9267 20.9267 21.1566 21.1566 21.2050 21.2050 21.3807 21.3807 21.4142 21.4142 21.4302 21.4302 21.6909 21.6909 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 0.1972 0.1972 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.1094 -42.1094 -42.0712 -42.0712 -42.0700 -42.0700 -42.0600 -42.0600 -42.0455 -42.0455 -42.0452 -42.0452 -41.8774 -41.8774 -41.8764 -41.8764 -41.6565 -41.6565 -41.6565 -41.6565 -18.0158 -18.0158 -18.0116 -18.0116 -17.9804 -17.9804 -17.9718 -17.9718 -17.9600 -17.9600 -17.9551 -17.9551 -17.9378 -17.9378 -17.8402 -17.8402 -17.5637 -17.5637 -17.5518 -17.5518 -15.7143 -15.7143 -15.6940 -15.6940 -15.6590 -15.6590 -15.6359 -15.6359 -15.6192 -15.6192 -15.5706 -15.5706 -15.5134 -15.5134 -15.4908 -15.4908 -15.4572 -15.4572 -15.4382 -15.4382 -15.3716 -15.3716 -15.3587 -15.3587 -15.3302 -15.3302 -15.2938 -15.2938 -15.2216 -15.2216 -15.2106 -15.2106 -15.0463 -15.0463 -15.0420 -15.0420 -14.7597 -14.7597 -14.7577 -14.7577 6.4630 6.4630 7.6856 7.6856 7.8516 7.8516 8.0730 8.0730 8.5951 8.5951 9.4176 9.4176 9.8827 9.8827 9.9804 9.9804 12.2183 12.2183 12.4669 12.4669 12.8501 12.8501 13.1523 13.1523 13.5280 13.5280 13.5801 13.5801 13.9202 13.9202 13.9627 13.9627 14.0283 14.0283 14.3432 14.3432 14.4176 14.4176 14.4408 14.4408 14.6997 14.6997 14.7338 14.7338 14.9771 14.9771 14.9890 14.9890 15.1647 15.1647 15.5757 15.5757 15.6593 15.6593 15.8148 15.8148 15.9439 15.9439 16.0841 16.0841 16.1917 16.1917 16.2213 16.2213 16.3469 16.3469 16.3670 16.3670 16.6504 16.6504 16.7741 16.7741 16.8696 16.8696 17.4183 17.4183 17.5784 17.5784 18.0855 18.0855 18.1791 18.1791 18.2792 18.2792 18.5858 18.5858 18.8651 18.8651 19.1346 19.1346 19.2152 19.2152 19.4032 19.4032 19.4619 19.4619 19.6607 19.6607 19.9958 19.9958 20.1408 20.1408 20.2442 20.2442 20.4793 20.4793 20.5429 20.5429 20.6802 20.6802 20.8804 20.8804 20.9238 20.9238 21.0673 21.0673 21.1995 21.1995 21.3530 21.3530 21.5809 21.5809 21.6213 21.6213 21.7970 21.7970 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 0.9982 0.9982 0.6008 0.6008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -42.0939 -42.0939 -42.0752 -42.0752 -42.0629 -42.0629 -42.0623 -42.0623 -42.0530 -42.0530 -42.0529 -42.0529 -41.8104 -41.8104 -41.8100 -41.8100 -41.7260 -41.7260 -41.7259 -41.7259 -18.0021 -18.0021 -17.9900 -17.9900 -17.9853 -17.9853 -17.9635 -17.9635 -17.9335 -17.9335 -17.8814 -17.8814 -17.7889 -17.7889 -17.7832 -17.7832 -17.6390 -17.6390 -17.6301 -17.6301 -15.6903 -15.6903 -15.6844 -15.6844 -15.5708 -15.5708 -15.5422 -15.5422 -15.5132 -15.5132 -15.5013 -15.5013 -15.4855 -15.4855 -15.4761 -15.4761 -15.4676 -15.4676 -15.4335 -15.4335 -15.3956 -15.3956 -15.3547 -15.3547 -15.3207 -15.3207 -15.2998 -15.2998 -15.1753 -15.1753 -15.1662 -15.1662 -15.1118 -15.1118 -15.0994 -15.0994 -15.0972 -15.0972 -15.0927 -15.0927 6.8759 6.8759 7.3832 7.3832 8.2502 8.2502 8.6150 8.6150 8.8176 8.8176 9.1398 9.1398 9.2281 9.2281 9.3397 9.3397 12.4439 12.4439 12.8383 12.8383 12.9336 12.9336 12.9560 12.9560 13.4101 13.4101 13.8669 13.8669 14.1555 14.1555 14.1932 14.1932 14.3079 14.3079 14.4134 14.4134 14.5457 14.5457 14.5569 14.5569 14.6727 14.6727 14.9120 14.9120 14.9651 14.9651 15.1444 15.1444 15.2755 15.2755 15.3168 15.3168 15.6513 15.6513 15.6781 15.6781 15.9466 15.9466 16.1077 16.1077 16.3799 16.3799 16.5296 16.5296 16.5909 16.5909 16.7474 16.7474 16.8333 16.8333 17.1031 17.1031 17.1556 17.1556 17.1836 17.1836 17.7998 17.7998 18.0329 18.0329 18.1680 18.1680 18.2781 18.2781 18.5336 18.5336 18.6862 18.6862 18.7183 18.7183 18.8703 18.8703 18.9134 18.9134 19.0827 19.0827 19.4326 19.4326 19.4536 19.4536 19.7472 19.7472 19.8746 19.8746 20.1926 20.1926 20.2686 20.2686 20.4262 20.4262 20.8214 20.8214 20.8384 20.8384 20.8511 20.8511 21.1256 21.1256 21.3084 21.3084 21.3585 21.3585 21.3960 21.3960 21.9124 21.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 19.2208 ev ! total energy = -1491.23926817 Ry Harris-Foulkes estimate = -1491.23926817 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.12228205 Ry hartree contribution = 245.52718458 Ry xc contribution = -246.34598852 Ry ewald contribution = -1210.29761305 Ry smearing contrib. (-TS) = -0.00056913 Ry convergence has been achieved in 10 iterations Writing output data file Ge3Mo5C.save init_run : 5.22s CPU 5.39s WALL ( 1 calls) electrons : 168.84s CPU 170.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.76s CPU 4.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 148.78s CPU 149.99s WALL ( 11 calls) sum_band : 18.58s CPU 18.77s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.37s CPU 1.39s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 276 calls) cegterg : 146.37s CPU 147.53s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.94s WALL ( 132 calls) addusdens : 0.47s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 82.03s CPU 83.10s WALL ( 591 calls) s_psi : 9.37s CPU 9.33s WALL ( 591 calls) g_psi : 0.06s CPU 0.08s WALL ( 447 calls) cdiaghg : 44.68s CPU 44.80s WALL ( 567 calls) cegterg:over : 6.30s CPU 6.33s WALL ( 447 calls) cegterg:upda : 3.50s CPU 3.51s WALL ( 447 calls) cegterg:last : 1.52s CPU 1.49s WALL ( 132 calls) cdiaghg:chol : 2.19s CPU 2.15s WALL ( 567 calls) cdiaghg:inve : 1.87s CPU 1.86s WALL ( 567 calls) cdiaghg:para : 3.59s CPU 3.65s WALL ( 1134 calls) Called by h_psi: h_psi:vloc : 66.79s CPU 67.78s WALL ( 591 calls) h_psi:vnl : 15.14s CPU 15.23s WALL ( 591 calls) add_vuspsi : 7.70s CPU 7.71s WALL ( 591 calls) General routines calbec : 10.23s CPU 10.33s WALL ( 723 calls) fft : 0.26s CPU 0.28s WALL ( 335 calls) ffts : 0.07s CPU 0.05s WALL ( 88 calls) fftw : 77.10s CPU 78.24s WALL ( 351136 calls) interpolate : 0.13s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 52.24s CPU 53.12s WALL ( 351559 calls) PWSCF : 3m 2.45s CPU 3m 6.56s WALL This run was terminated on: 6: 9:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=