Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 86 23 3180 3180 457 Max 87 87 24 3184 3184 462 Sum 3103 3103 847 114523 114523 16529 bravais-lattice index = 14 lattice parameter (alat) = 11.8792 a.u. unit-cell volume = 1185.3369 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.879156 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 114523 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 812, 76) NL pseudopotentials 1.50 Mb ( 406, 242) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3181) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.77 Mb ( 812, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.56 Mb ( 242, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.92307, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 98.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 14.1 secs total energy = -383.12804996 Ry Harris-Foulkes estimate = -383.91101626 Ry estimated scf accuracy < 1.04731468 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 4.4 total cpu time spent up to now is 24.0 secs total energy = -383.34910281 Ry Harris-Foulkes estimate = -383.88905800 Ry estimated scf accuracy < 1.12171534 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 31.7 secs total energy = -383.58836740 Ry Harris-Foulkes estimate = -383.59035193 Ry estimated scf accuracy < 0.00868317 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.9 total cpu time spent up to now is 44.2 secs total energy = -383.59117356 Ry Harris-Foulkes estimate = -383.59107986 Ry estimated scf accuracy < 0.00018789 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 4.5 total cpu time spent up to now is 53.7 secs total energy = -383.59122523 Ry Harris-Foulkes estimate = -383.59122157 Ry estimated scf accuracy < 0.00000891 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.2 total cpu time spent up to now is 62.1 secs total energy = -383.59122761 Ry Harris-Foulkes estimate = -383.59122801 Ry estimated scf accuracy < 0.00000110 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.9 total cpu time spent up to now is 70.4 secs total energy = -383.59122791 Ry Harris-Foulkes estimate = -383.59122791 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 4.0 total cpu time spent up to now is 81.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14331 PWs) bands (ev): -19.8588 -19.8588 -19.1177 -19.1177 -19.1166 -19.1166 -19.1166 -19.1166 -18.8239 -18.8239 -18.8239 -18.8239 -14.6689 -14.6689 -14.6193 -14.6193 -4.7394 -4.7394 -4.0379 -4.0379 -3.6656 -3.6656 -3.0322 -3.0322 -3.0322 -3.0322 -2.8278 -2.8278 -2.8278 -2.8278 -2.0219 -2.0219 -1.5143 -1.5143 -1.5143 -1.5143 -0.6289 -0.6289 -0.6289 -0.6289 -0.3473 -0.3473 0.0986 0.0986 0.0986 0.0986 0.1051 0.1051 0.1051 0.1051 0.1281 0.1281 0.3259 0.3259 0.5711 0.5711 0.5711 0.5711 0.6615 0.6615 0.6940 0.6940 0.6940 0.6940 6.9377 6.9377 9.6320 9.6320 9.6320 9.6320 9.9674 9.9674 9.9674 9.9674 9.9937 9.9937 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 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 0.2449 ( 14299 PWs) bands (ev): -19.8483 -19.8483 -19.1267 -19.1267 -19.1155 -19.1155 -19.1148 -19.1148 -18.8264 -18.8264 -18.8264 -18.8264 -14.6702 -14.6702 -14.6316 -14.6316 -4.7136 -4.7136 -3.9412 -3.9412 -3.6299 -3.6299 -2.9367 -2.9367 -2.8507 -2.8507 -2.7705 -2.7705 -2.7340 -2.7340 -2.0687 -2.0687 -1.6151 -1.6151 -1.6062 -1.6062 -0.6530 -0.6530 -0.6469 -0.6469 -0.4519 -0.4519 -0.2106 -0.2106 -0.1235 -0.1235 0.1125 0.1125 0.1372 0.1372 0.1875 0.1875 0.3306 0.3306 0.4267 0.4267 0.5375 0.5375 0.6533 0.6533 0.6823 0.6823 0.7220 0.7220 7.2172 7.2172 9.9070 9.9070 9.9321 9.9321 9.9379 9.9379 10.2653 10.2653 10.2841 10.2841 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 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 0.4899 ( 14326 PWs) bands (ev): -19.8305 -19.8305 -19.1431 -19.1431 -19.1125 -19.1125 -19.1117 -19.1117 -18.8305 -18.8305 -18.8304 -18.8304 -14.6691 -14.6691 -14.6547 -14.6547 -4.6701 -4.6701 -3.7383 -3.7383 -3.6099 -3.6099 -2.7335 -2.7335 -2.6673 -2.6673 -2.5331 -2.5331 -2.4101 -2.4101 -2.1545 -2.1545 -1.8537 -1.8537 -1.8164 -1.8164 -0.8921 -0.8921 -0.7157 -0.7157 -0.7036 -0.7036 -0.4308 -0.4308 -0.2548 -0.2548 0.0553 0.0553 0.0832 0.0832 0.1147 0.1147 0.1572 0.1572 0.4221 0.4221 0.5832 0.5832 0.6245 0.6245 0.6555 0.6555 0.7114 0.7114 7.6993 7.6993 9.7984 9.7984 10.6909 10.6909 10.7012 10.7012 10.9351 10.9351 10.9635 10.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 14299 PWs) bands (ev): -19.8483 -19.8483 -19.1267 -19.1267 -19.1155 -19.1155 -19.1148 -19.1148 -18.8264 -18.8264 -18.8264 -18.8264 -14.6702 -14.6702 -14.6316 -14.6316 -4.7136 -4.7136 -3.9412 -3.9412 -3.6299 -3.6299 -2.9367 -2.9367 -2.8507 -2.8507 -2.7705 -2.7705 -2.7340 -2.7340 -2.0687 -2.0687 -1.6151 -1.6151 -1.6062 -1.6062 -0.6530 -0.6530 -0.6469 -0.6469 -0.4519 -0.4519 -0.2106 -0.2106 -0.1235 -0.1235 0.1125 0.1125 0.1372 0.1372 0.1875 0.1875 0.3306 0.3306 0.4267 0.4267 0.5375 0.5375 0.6533 0.6533 0.6823 0.6823 0.7220 0.7220 7.2172 7.2172 9.9070 9.9070 9.9321 9.9321 9.9379 9.9379 10.2653 10.2653 10.2841 10.2841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 14300 PWs) bands (ev): -19.8447 -19.8447 -19.1222 -19.1222 -19.1187 -19.1187 -19.1181 -19.1181 -18.8312 -18.8312 -18.8232 -18.8232 -14.6710 -14.6710 -14.6353 -14.6353 -4.7055 -4.7055 -3.9142 -3.9142 -3.6117 -3.6117 -2.9094 -2.9094 -2.7858 -2.7858 -2.7267 -2.7267 -2.7162 -2.7162 -2.0840 -2.0840 -1.6520 -1.6520 -1.6366 -1.6366 -0.6791 -0.6791 -0.6286 -0.6286 -0.4764 -0.4764 -0.2593 -0.2593 -0.1809 -0.1809 0.0664 0.0664 0.1362 0.1362 0.1664 0.1664 0.2886 0.2886 0.4806 0.4806 0.4881 0.4881 0.6512 0.6512 0.6871 0.6871 0.7098 0.7098 7.2995 7.2995 9.8208 9.8208 9.8557 9.8557 10.1334 10.1334 10.4201 10.4201 10.4498 10.4498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 14364 PWs) bands (ev): -19.8293 -19.8293 -19.1346 -19.1346 -19.1172 -19.1172 -19.1163 -19.1163 -18.8359 -18.8359 -18.8255 -18.8255 -14.6719 -14.6719 -14.6535 -14.6535 -4.6684 -4.6684 -3.7583 -3.7583 -3.5683 -3.5683 -2.7318 -2.7318 -2.6155 -2.6155 -2.5317 -2.5317 -2.4328 -2.4328 -2.1567 -2.1567 -1.8642 -1.8642 -1.8162 -1.8162 -0.7627 -0.7627 -0.7222 -0.7222 -0.6639 -0.6639 -0.5220 -0.5220 -0.3883 -0.3883 0.0382 0.0382 0.0471 0.0471 0.1458 0.1458 0.2629 0.2629 0.3857 0.3857 0.4973 0.4973 0.6279 0.6279 0.6747 0.6747 0.6978 0.6978 7.6942 7.6942 9.8858 9.8858 10.2794 10.2794 10.5806 10.5806 10.8750 10.8750 11.0765 11.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 14322 PWs) bands (ev): -19.8232 -19.8232 -19.1396 -19.1396 -19.1194 -19.1194 -19.1129 -19.1129 -18.8339 -18.8339 -18.8301 -18.8301 -14.6683 -14.6683 -14.6643 -14.6643 -4.6535 -4.6535 -3.6503 -3.6503 -3.5952 -3.5952 -2.6019 -2.6019 -2.5801 -2.5801 -2.4139 -2.4139 -2.3083 -2.3083 -2.1484 -2.1484 -1.9883 -1.9883 -1.9119 -1.9119 -0.9906 -0.9906 -0.7534 -0.7534 -0.6972 -0.6972 -0.5988 -0.5988 -0.4465 -0.4465 0.0766 0.0766 0.1158 0.1158 0.1456 0.1456 0.1756 0.1756 0.3456 0.3456 0.4689 0.4689 0.6187 0.6187 0.6640 0.6640 0.7020 0.7020 7.8587 7.8587 9.9980 9.9980 10.6164 10.6164 10.9873 10.9874 11.0047 11.0047 11.4328 11.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 14303 PWs) bands (ev): -19.8352 -19.8352 -19.1323 -19.1323 -19.1208 -19.1208 -19.1116 -19.1116 -18.8307 -18.8307 -18.8280 -18.8280 -14.6713 -14.6713 -14.6469 -14.6469 -4.6822 -4.6822 -3.8122 -3.8122 -3.5914 -3.5914 -2.7880 -2.7880 -2.6759 -2.6759 -2.6210 -2.6210 -2.5746 -2.5746 -2.1321 -2.1321 -1.7876 -1.7876 -1.7288 -1.7288 -0.6889 -0.6889 -0.6772 -0.6772 -0.6123 -0.6123 -0.4739 -0.4739 -0.3160 -0.3160 0.0394 0.0394 0.1203 0.1203 0.1965 0.1965 0.3345 0.3345 0.3659 0.3659 0.4518 0.4518 0.6387 0.6387 0.6697 0.6697 0.7198 0.7198 7.5533 7.5533 9.8994 9.8994 10.1553 10.1553 10.5780 10.5780 10.6748 10.6748 10.7087 10.7087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 14326 PWs) bands (ev): -19.8305 -19.8305 -19.1431 -19.1431 -19.1125 -19.1125 -19.1117 -19.1117 -18.8305 -18.8305 -18.8304 -18.8304 -14.6691 -14.6691 -14.6547 -14.6547 -4.6701 -4.6701 -3.7383 -3.7383 -3.6099 -3.6099 -2.7335 -2.7335 -2.6673 -2.6673 -2.5331 -2.5331 -2.4101 -2.4101 -2.1545 -2.1545 -1.8537 -1.8537 -1.8164 -1.8164 -0.8921 -0.8921 -0.7157 -0.7157 -0.7036 -0.7036 -0.4308 -0.4308 -0.2548 -0.2548 0.0553 0.0553 0.0832 0.0832 0.1147 0.1147 0.1572 0.1572 0.4221 0.4221 0.5832 0.5832 0.6245 0.6245 0.6555 0.6555 0.7114 0.7114 7.6993 7.6993 9.7984 9.7984 10.6909 10.6909 10.7012 10.7012 10.9351 10.9351 10.9635 10.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 14364 PWs) bands (ev): -19.8293 -19.8293 -19.1346 -19.1346 -19.1172 -19.1172 -19.1163 -19.1163 -18.8359 -18.8359 -18.8255 -18.8255 -14.6719 -14.6719 -14.6535 -14.6535 -4.6684 -4.6684 -3.7583 -3.7583 -3.5683 -3.5683 -2.7318 -2.7318 -2.6155 -2.6155 -2.5317 -2.5317 -2.4328 -2.4328 -2.1567 -2.1567 -1.8642 -1.8642 -1.8162 -1.8162 -0.7627 -0.7627 -0.7222 -0.7222 -0.6639 -0.6639 -0.5220 -0.5220 -0.3883 -0.3883 0.0382 0.0382 0.0471 0.0471 0.1458 0.1458 0.2629 0.2629 0.3857 0.3857 0.4973 0.4973 0.6279 0.6279 0.6747 0.6747 0.6978 0.6978 7.6942 7.6942 9.8858 9.8858 10.2794 10.2794 10.5806 10.5806 10.8750 10.8750 11.0765 11.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 14360 PWs) bands (ev): -19.8212 -19.8212 -19.1311 -19.1311 -19.1210 -19.1210 -19.1205 -19.1205 -18.8432 -18.8432 -18.8221 -18.8221 -14.6745 -14.6745 -14.6608 -14.6608 -4.6504 -4.6504 -3.7058 -3.7058 -3.5120 -3.5120 -2.6781 -2.6781 -2.4303 -2.4303 -2.4243 -2.4243 -2.1908 -2.1908 -2.1766 -2.1766 -2.0080 -2.0080 -1.9572 -1.9572 -0.9130 -0.9130 -0.7721 -0.7721 -0.6502 -0.6502 -0.6281 -0.6281 -0.5444 -0.5444 -0.0057 -0.0057 0.0025 0.0025 0.0859 0.0859 0.1088 0.1088 0.4548 0.4548 0.5498 0.5498 0.6014 0.6014 0.6693 0.6693 0.6778 0.6778 7.8642 7.8642 9.9280 9.9280 10.2539 10.2539 10.3483 10.3483 11.0713 11.0713 11.5875 11.5876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 14327 PWs) bands (ev): -19.8174 -19.8174 -19.1306 -19.1306 -19.1264 -19.1264 -19.1182 -19.1182 -18.8418 -18.8418 -18.8249 -18.8249 -14.6729 -14.6729 -14.6669 -14.6669 -4.6411 -4.6411 -3.6414 -3.6414 -3.5205 -3.5205 -2.5854 -2.5854 -2.3562 -2.3562 -2.2770 -2.2770 -2.2588 -2.2588 -2.1797 -2.1797 -2.1045 -2.1045 -1.9526 -1.9526 -1.0408 -1.0408 -0.8044 -0.8044 -0.7536 -0.7536 -0.6474 -0.6474 -0.6009 -0.6009 0.0397 0.0397 0.0633 0.0633 0.0966 0.0966 0.1282 0.1282 0.3818 0.3818 0.4888 0.4888 0.5963 0.5963 0.6583 0.6583 0.6909 0.6909 7.9590 7.9590 10.2337 10.2337 10.4158 10.4158 10.5351 10.5351 10.7396 10.7396 11.7363 11.7364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 14322 PWs) bands (ev): -19.8232 -19.8232 -19.1396 -19.1396 -19.1194 -19.1194 -19.1129 -19.1129 -18.8339 -18.8339 -18.8301 -18.8301 -14.6683 -14.6683 -14.6643 -14.6643 -4.6535 -4.6535 -3.6503 -3.6503 -3.5952 -3.5952 -2.6019 -2.6019 -2.5801 -2.5801 -2.4139 -2.4139 -2.3083 -2.3083 -2.1484 -2.1484 -1.9883 -1.9883 -1.9119 -1.9119 -0.9906 -0.9906 -0.7534 -0.7534 -0.6972 -0.6972 -0.5988 -0.5988 -0.4465 -0.4465 0.0766 0.0766 0.1158 0.1158 0.1456 0.1456 0.1756 0.1756 0.3456 0.3456 0.4689 0.4689 0.6187 0.6187 0.6640 0.6640 0.7020 0.7020 7.8587 7.8587 9.9980 9.9980 10.6164 10.6164 10.9874 10.9874 11.0047 11.0047 11.4328 11.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 14364 PWs) bands (ev): -19.8293 -19.8293 -19.1346 -19.1346 -19.1172 -19.1172 -19.1163 -19.1163 -18.8359 -18.8359 -18.8255 -18.8255 -14.6719 -14.6719 -14.6535 -14.6535 -4.6684 -4.6684 -3.7583 -3.7583 -3.5683 -3.5683 -2.7318 -2.7318 -2.6155 -2.6155 -2.5317 -2.5317 -2.4328 -2.4328 -2.1567 -2.1567 -1.8642 -1.8642 -1.8162 -1.8162 -0.7627 -0.7627 -0.7222 -0.7222 -0.6639 -0.6639 -0.5220 -0.5220 -0.3883 -0.3883 0.0382 0.0382 0.0471 0.0471 0.1458 0.1458 0.2629 0.2629 0.3857 0.3857 0.4973 0.4973 0.6279 0.6279 0.6747 0.6747 0.6978 0.6978 7.6942 7.6942 9.8858 9.8858 10.2794 10.2794 10.5806 10.5806 10.8750 10.8750 11.0765 11.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 14303 PWs) bands (ev): -19.8352 -19.8352 -19.1323 -19.1323 -19.1208 -19.1208 -19.1116 -19.1116 -18.8307 -18.8307 -18.8280 -18.8280 -14.6713 -14.6713 -14.6469 -14.6469 -4.6822 -4.6822 -3.8122 -3.8122 -3.5914 -3.5914 -2.7880 -2.7880 -2.6759 -2.6759 -2.6210 -2.6210 -2.5746 -2.5746 -2.1321 -2.1321 -1.7876 -1.7876 -1.7288 -1.7288 -0.6889 -0.6889 -0.6772 -0.6772 -0.6123 -0.6123 -0.4739 -0.4739 -0.3160 -0.3160 0.0394 0.0394 0.1203 0.1203 0.1965 0.1965 0.3345 0.3345 0.3659 0.3659 0.4518 0.4518 0.6387 0.6387 0.6697 0.6697 0.7198 0.7198 7.5533 7.5533 9.8994 9.8994 10.1553 10.1553 10.5780 10.5780 10.6748 10.6748 10.7087 10.7087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 14319 PWs) bands (ev): -19.8196 -19.8196 -19.1320 -19.1320 -19.1245 -19.1245 -19.1176 -19.1176 -18.8383 -18.8383 -18.8273 -18.8273 -14.6716 -14.6716 -14.6654 -14.6654 -4.6460 -4.6460 -3.6453 -3.6453 -3.5465 -3.5465 -2.5733 -2.5733 -2.4748 -2.4748 -2.3656 -2.3656 -2.2685 -2.2685 -2.1157 -2.1157 -2.0681 -2.0681 -1.9693 -1.9693 -0.9293 -0.9293 -0.8184 -0.8184 -0.7288 -0.7288 -0.6540 -0.6540 -0.5641 -0.5641 0.0380 0.0380 0.0809 0.0809 0.1274 0.1274 0.2449 0.2449 0.3532 0.3532 0.4151 0.4151 0.6012 0.6012 0.6746 0.6746 0.6844 0.6844 7.9164 7.9164 10.1545 10.1545 10.4597 10.4597 10.7695 10.7695 11.0009 11.0009 11.4587 11.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 14322 PWs) bands (ev): -19.8232 -19.8232 -19.1396 -19.1396 -19.1194 -19.1194 -19.1129 -19.1129 -18.8339 -18.8339 -18.8301 -18.8301 -14.6683 -14.6683 -14.6643 -14.6643 -4.6535 -4.6535 -3.6503 -3.6503 -3.5952 -3.5952 -2.6019 -2.6019 -2.5801 -2.5801 -2.4139 -2.4139 -2.3083 -2.3083 -2.1484 -2.1484 -1.9883 -1.9883 -1.9119 -1.9119 -0.9906 -0.9906 -0.7534 -0.7534 -0.6972 -0.6972 -0.5988 -0.5988 -0.4465 -0.4465 0.0766 0.0766 0.1158 0.1158 0.1456 0.1456 0.1756 0.1756 0.3456 0.3456 0.4689 0.4689 0.6187 0.6187 0.6640 0.6640 0.7020 0.7020 7.8587 7.8587 9.9980 9.9980 10.6164 10.6164 10.9873 10.9874 11.0047 11.0047 11.4328 11.4329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 14319 PWs) bands (ev): -19.8196 -19.8196 -19.1320 -19.1320 -19.1245 -19.1245 -19.1176 -19.1176 -18.8383 -18.8383 -18.8273 -18.8273 -14.6716 -14.6716 -14.6654 -14.6654 -4.6460 -4.6460 -3.6453 -3.6453 -3.5465 -3.5465 -2.5733 -2.5733 -2.4748 -2.4748 -2.3656 -2.3656 -2.2685 -2.2685 -2.1157 -2.1157 -2.0681 -2.0681 -1.9693 -1.9693 -0.9293 -0.9293 -0.8184 -0.8184 -0.7288 -0.7288 -0.6540 -0.6540 -0.5641 -0.5641 0.0380 0.0380 0.0809 0.0809 0.1274 0.1274 0.2449 0.2449 0.3532 0.3532 0.4151 0.4151 0.6012 0.6012 0.6746 0.6746 0.6844 0.6844 7.9164 7.9164 10.1545 10.1545 10.4597 10.4597 10.7695 10.7695 11.0009 11.0009 11.4587 11.4590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 14327 PWs) bands (ev): -19.8174 -19.8174 -19.1306 -19.1306 -19.1264 -19.1264 -19.1182 -19.1182 -18.8418 -18.8418 -18.8249 -18.8249 -14.6729 -14.6729 -14.6669 -14.6669 -4.6411 -4.6411 -3.6414 -3.6414 -3.5205 -3.5205 -2.5854 -2.5854 -2.3562 -2.3562 -2.2770 -2.2770 -2.2588 -2.2588 -2.1797 -2.1797 -2.1045 -2.1045 -1.9526 -1.9526 -1.0408 -1.0408 -0.8044 -0.8044 -0.7536 -0.7536 -0.6474 -0.6474 -0.6009 -0.6009 0.0397 0.0397 0.0633 0.0633 0.0966 0.0966 0.1282 0.1282 0.3818 0.3818 0.4888 0.4888 0.5963 0.5963 0.6583 0.6583 0.6909 0.6909 7.9590 7.9590 10.2337 10.2337 10.4158 10.4158 10.5351 10.5351 10.7396 10.7396 11.7362 11.7363 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 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 3.8512 ev ! total energy = -383.59122794 Ry Harris-Foulkes estimate = -383.59122794 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.05838539 Ry hartree contribution = 137.46185596 Ry xc contribution = -76.44627030 Ry ewald contribution = -237.54842821 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2SiF6.save init_run : 2.58s CPU 2.73s WALL ( 1 calls) electrons : 76.53s CPU 77.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 2.10s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.48s CPU 67.11s WALL ( 8 calls) sum_band : 8.10s CPU 8.16s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 2.03s CPU 2.06s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.35s WALL ( 323 calls) cegterg : 61.20s CPU 61.65s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.33s WALL ( 152 calls) addusdens : 0.38s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 41.66s CPU 41.99s WALL ( 856 calls) s_psi : 2.25s CPU 2.24s WALL ( 856 calls) g_psi : 0.14s CPU 0.12s WALL ( 685 calls) cdiaghg : 10.04s CPU 10.19s WALL ( 837 calls) cegterg:over : 3.02s CPU 3.07s WALL ( 685 calls) cegterg:upda : 2.96s CPU 2.90s WALL ( 685 calls) cegterg:last : 0.79s CPU 0.81s WALL ( 153 calls) cdiaghg:chol : 0.64s CPU 0.60s WALL ( 837 calls) cdiaghg:inve : 0.39s CPU 0.42s WALL ( 837 calls) cdiaghg:para : 0.79s CPU 0.76s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 35.04s CPU 35.33s WALL ( 856 calls) h_psi:vnl : 6.43s CPU 6.50s WALL ( 856 calls) add_vuspsi : 3.56s CPU 3.60s WALL ( 856 calls) General routines calbec : 3.74s CPU 3.79s WALL ( 1008 calls) fft : 0.07s CPU 0.08s WALL ( 167 calls) fftw : 38.61s CPU 38.89s WALL ( 165532 calls) Parallel routines fft_scatter : 12.36s CPU 12.14s WALL ( 165699 calls) PWSCF : 1m23.34s CPU 1m25.76s WALL This run was terminated on: 17:39:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=