Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:40 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 137 66 18 5273 1748 256 Max 138 67 19 5278 1766 261 Sum 4939 2383 673 189867 63213 9285 bravais-lattice index = 14 lattice parameter (alat) = 13.1468 a.u. unit-cell volume = 1323.7836 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 13.146824 celldm(2)= 1.000000 celldm(3)= 0.672704 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 0.672704 ) 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 1.486538 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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. # 4 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 1.00) Hg 12.00 200.59000 Hg( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 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 0.2973077), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5946154), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2973077), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5946154), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2973077), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5946154), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2973077), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5946154), wk = 0.1500000 k( 13) = ( 0.0000000 0.2886751 -0.2973077), wk = 0.0750000 k( 14) = ( 0.0000000 0.2886751 -0.5946154), wk = 0.0750000 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 = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 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 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0750000 Dense grid: 189867 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 63213 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 450, 112) NL pseudopotentials 0.99 Mb ( 225, 288) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5275) G-vector shells 0.02 Mb ( 2419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 450, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.98 Mb ( 288, 2, 112) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 93.99915, renormalised to 94.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 73.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 13.1 secs total energy = -644.18739531 Ry Harris-Foulkes estimate = -645.30680834 Ry estimated scf accuracy < 1.43652244 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 4.4 total cpu time spent up to now is 22.6 secs total energy = -644.52763052 Ry Harris-Foulkes estimate = -645.37995075 Ry estimated scf accuracy < 1.78398512 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -644.91499761 Ry Harris-Foulkes estimate = -644.92758512 Ry estimated scf accuracy < 0.02376981 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 4.0 total cpu time spent up to now is 40.0 secs total energy = -644.92473269 Ry Harris-Foulkes estimate = -644.92997998 Ry estimated scf accuracy < 0.01212796 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs total energy = -644.92663703 Ry Harris-Foulkes estimate = -644.92690235 Ry estimated scf accuracy < 0.00049579 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 4.2 total cpu time spent up to now is 55.8 secs total energy = -644.92684295 Ry Harris-Foulkes estimate = -644.92685028 Ry estimated scf accuracy < 0.00002666 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.9 total cpu time spent up to now is 63.6 secs total energy = -644.92684944 Ry Harris-Foulkes estimate = -644.92685024 Ry estimated scf accuracy < 0.00000253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 2.1 total cpu time spent up to now is 71.0 secs total energy = -644.92685019 Ry Harris-Foulkes estimate = -644.92685033 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 80.6 secs total energy = -644.92685036 Ry Harris-Foulkes estimate = -644.92685038 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 86.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7897 PWs) bands (ev): -17.3861 -17.3861 -16.6189 -16.6189 -16.5441 -16.5441 -16.5436 -16.5436 -16.2377 -16.2377 -16.2376 -16.2376 -7.4297 -7.4297 -6.4567 -6.4567 -2.5327 -2.5327 -2.0043 -2.0043 -1.7253 -1.7253 -1.2929 -1.2929 -1.0263 -1.0263 -0.9826 -0.9826 -0.8379 -0.8379 -0.5622 -0.5622 -0.1988 -0.1988 0.0148 0.0148 0.0533 0.0533 0.1471 0.1471 0.2780 0.2780 0.3448 0.3448 0.5204 0.5204 0.6951 0.6951 0.8467 0.8467 0.9543 0.9543 1.1897 1.1897 1.3022 1.3022 1.5062 1.5062 1.6744 1.6744 1.9363 1.9363 1.9392 1.9392 2.2473 2.2473 2.2619 2.2619 2.5268 2.5268 2.5388 2.5388 2.5567 2.5567 3.0457 3.0457 3.3833 3.3833 3.4056 3.4056 3.5436 3.5436 3.6796 3.6796 3.8334 3.8334 4.2730 4.2730 4.3942 4.3942 4.6267 4.6267 4.6322 4.6322 7.3720 7.3720 8.1737 8.1737 9.4548 9.4548 9.4686 9.4686 10.9705 10.9705 11.1210 11.1210 11.5680 11.5680 13.9280 13.9280 14.1221 14.1221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2973 ( 7922 PWs) bands (ev): -17.3310 -17.3310 -16.6836 -16.6836 -16.5193 -16.5193 -16.5190 -16.5190 -16.2628 -16.2628 -16.2627 -16.2627 -7.3891 -7.3891 -6.4750 -6.4750 -2.3978 -2.3978 -2.0142 -2.0142 -1.7258 -1.7258 -1.3563 -1.3563 -1.0084 -1.0084 -0.9793 -0.9793 -0.8286 -0.8286 -0.6197 -0.6197 -0.3956 -0.3956 0.0007 0.0007 0.1457 0.1457 0.1536 0.1536 0.3806 0.3806 0.4806 0.4806 0.5942 0.5942 0.6969 0.6969 0.8579 0.8579 0.9688 0.9688 1.1722 1.1722 1.2794 1.2794 1.4930 1.4930 1.5697 1.5697 1.7030 1.7030 1.8058 1.8058 2.2787 2.2787 2.2796 2.2796 2.5728 2.5728 2.6612 2.6612 2.8089 2.8089 2.8138 2.8138 3.3495 3.3495 3.3732 3.3732 3.5075 3.5075 3.5969 3.5969 3.6232 3.6232 4.2960 4.2960 4.3884 4.3884 4.6300 4.6300 4.6690 4.6690 7.6377 7.6377 9.1140 9.1140 9.1233 9.1233 9.2273 9.2273 10.8729 10.8729 10.9259 10.9259 11.4274 11.4274 13.5055 13.5055 13.9246 13.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5946 ( 7910 PWs) bands (ev): -17.2063 -17.2063 -16.8238 -16.8238 -16.4629 -16.4629 -16.4624 -16.4624 -16.3203 -16.3203 -16.3195 -16.3195 -7.3196 -7.3196 -6.5066 -6.5066 -2.1109 -2.1109 -2.0315 -2.0315 -1.7440 -1.7440 -1.4423 -1.4423 -1.0038 -1.0038 -0.9757 -0.9757 -0.9724 -0.9724 -0.6143 -0.6143 -0.5379 -0.5379 -0.1827 -0.1827 0.2384 0.2384 0.2844 0.2844 0.4241 0.4241 0.7070 0.7070 0.8062 0.8062 0.8446 0.8446 0.8909 0.8909 0.9821 0.9821 1.1538 1.1538 1.2094 1.2094 1.2240 1.2240 1.3217 1.3217 1.5813 1.5813 1.7172 1.7172 2.1167 2.1167 2.5700 2.5700 2.5776 2.5776 2.8419 2.8419 2.9966 2.9966 3.0024 3.0024 3.0171 3.0171 3.2040 3.2040 3.2254 3.2254 3.4110 3.4110 3.4688 3.4688 4.3941 4.3941 4.4145 4.4145 4.5790 4.5790 4.6896 4.6896 8.7631 8.7631 8.7656 8.7656 8.8811 8.8811 10.1215 10.1215 10.3058 10.3058 10.7655 10.7655 10.9273 10.9273 13.6583 13.6583 14.1112 14.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7876 PWs) bands (ev): -17.3794 -17.3794 -16.6184 -16.6184 -16.5535 -16.5535 -16.5467 -16.5467 -16.2376 -16.2376 -16.2347 -16.2347 -7.3102 -7.3102 -6.5916 -6.5916 -2.5387 -2.5387 -1.9334 -1.9334 -1.6371 -1.6371 -1.3064 -1.3064 -1.0550 -1.0550 -1.0021 -1.0021 -0.9050 -0.9050 -0.6619 -0.6619 -0.2638 -0.2638 -0.0727 -0.0727 0.0460 0.0460 0.2290 0.2290 0.3244 0.3244 0.5052 0.5052 0.5754 0.5754 0.8014 0.8014 0.8804 0.8804 1.0135 1.0135 1.1235 1.1235 1.2287 1.2287 1.3943 1.3943 1.5836 1.5836 1.8462 1.8462 2.0742 2.0742 2.0992 2.0992 2.3136 2.3136 2.4834 2.4834 2.5226 2.5226 2.5985 2.5985 3.1158 3.1158 3.1798 3.1798 3.1978 3.1978 3.5539 3.5539 3.6476 3.6476 3.9621 3.9621 4.3610 4.3610 4.5105 4.5105 4.5715 4.5715 4.7850 4.7850 7.7004 7.7004 8.3955 8.3955 9.4307 9.4307 9.5378 9.5378 10.1808 10.1808 11.6119 11.6119 12.1437 12.1437 13.2105 13.2105 13.8270 13.8270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2973 ( 7894 PWs) bands (ev): -17.3254 -17.3254 -16.6817 -16.6817 -16.5291 -16.5291 -16.5191 -16.5191 -16.2631 -16.2631 -16.2623 -16.2623 -7.2759 -7.2759 -6.5960 -6.5960 -2.5285 -2.5285 -1.8590 -1.8590 -1.6021 -1.6021 -1.3201 -1.3201 -1.0261 -1.0261 -1.0098 -1.0098 -0.9000 -0.9000 -0.6068 -0.6068 -0.3047 -0.3047 -0.1914 -0.1914 -0.0589 -0.0589 0.2228 0.2228 0.3617 0.3617 0.5590 0.5590 0.6156 0.6156 0.7732 0.7732 0.8520 0.8520 0.9667 0.9667 1.1306 1.1306 1.3738 1.3738 1.4953 1.4953 1.5607 1.5607 1.6277 1.6277 1.7823 1.7823 2.2508 2.2508 2.3075 2.3075 2.4958 2.4958 2.6902 2.6902 2.7871 2.7871 2.8513 2.8513 3.1755 3.1755 3.2031 3.2031 3.5015 3.5015 3.6609 3.6609 3.7710 3.7710 4.3534 4.3534 4.4791 4.4791 4.5830 4.5830 4.8257 4.8257 7.9917 7.9917 8.9079 8.9079 9.0966 9.0966 9.4968 9.4968 10.4039 10.4039 11.2071 11.2071 11.6560 11.6560 13.1769 13.1769 13.6479 13.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5946 ( 7918 PWs) bands (ev): -17.2042 -17.2042 -16.8179 -16.8179 -16.4678 -16.4678 -16.4593 -16.4593 -16.3246 -16.3246 -16.3236 -16.3236 -7.2166 -7.2166 -6.6067 -6.6067 -2.4760 -2.4760 -1.7932 -1.7932 -1.5552 -1.5552 -1.2673 -1.2673 -1.0373 -1.0373 -0.9881 -0.9881 -0.9035 -0.9035 -0.5920 -0.5920 -0.4526 -0.4526 -0.3760 -0.3760 0.0684 0.0684 0.2198 0.2198 0.3752 0.3752 0.5685 0.5685 0.6403 0.6403 0.8196 0.8196 0.8671 0.8671 0.9312 0.9312 1.1311 1.1311 1.1935 1.1935 1.4111 1.4111 1.5499 1.5499 1.6002 1.6002 1.7735 1.7735 2.1490 2.1490 2.5454 2.5454 2.5927 2.5927 2.6845 2.6845 2.8437 2.8437 2.9216 2.9216 3.1442 3.1442 3.1722 3.1722 3.3423 3.3423 3.3753 3.3753 3.5431 3.5431 4.4681 4.4681 4.5633 4.5633 4.5959 4.5959 4.8369 4.8369 8.4194 8.4194 8.7383 8.7383 8.8539 8.8539 10.2200 10.2200 10.6447 10.6447 10.8027 10.8027 11.1546 11.1546 13.2468 13.2468 13.7197 13.7197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7880 PWs) bands (ev): -17.3725 -17.3725 -16.6179 -16.6179 -16.5633 -16.5633 -16.5495 -16.5495 -16.2376 -16.2376 -16.2318 -16.2318 -7.1114 -7.1114 -6.8046 -6.8046 -2.5622 -2.5622 -1.8611 -1.8611 -1.4274 -1.4274 -1.3930 -1.3930 -1.1512 -1.1512 -1.0088 -1.0088 -0.9794 -0.9794 -0.6839 -0.6839 -0.2974 -0.2974 -0.0861 -0.0861 0.0149 0.0149 0.2630 0.2630 0.3182 0.3182 0.5053 0.5053 0.7257 0.7257 0.7694 0.7694 1.0009 1.0009 1.0617 1.0617 1.1812 1.1812 1.3280 1.3280 1.3438 1.3438 1.4878 1.4878 1.7859 1.7859 1.8859 1.8859 1.8873 1.8873 2.2612 2.2612 2.4873 2.4873 2.6538 2.6538 2.7364 2.7364 2.8549 2.8549 2.9939 2.9939 3.2272 3.2272 3.4835 3.4835 3.8343 3.8343 4.1129 4.1129 4.2903 4.2903 4.4993 4.4993 4.7081 4.7081 4.9134 4.9134 8.0862 8.0862 8.3407 8.3407 9.4003 9.4003 9.5826 9.5826 10.4668 10.4668 11.2707 11.2707 12.5624 12.5624 12.9109 12.9109 13.2639 13.2640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2973 ( 7898 PWs) bands (ev): -17.3198 -17.3198 -16.6796 -16.6796 -16.5354 -16.5354 -16.5230 -16.5230 -16.2661 -16.2661 -16.2591 -16.2591 -7.0870 -7.0870 -6.7934 -6.7934 -2.5801 -2.5801 -1.7882 -1.7882 -1.4334 -1.4334 -1.3112 -1.3112 -1.1264 -1.1264 -1.0137 -1.0137 -0.9689 -0.9689 -0.6567 -0.6567 -0.3029 -0.3029 -0.1742 -0.1742 -0.0359 -0.0359 0.2720 0.2720 0.3049 0.3049 0.5334 0.5334 0.6192 0.6192 0.8103 0.8103 0.8429 0.8429 1.0252 1.0252 1.0889 1.0889 1.2750 1.2750 1.4031 1.4031 1.6047 1.6047 1.6676 1.6676 1.9370 1.9370 2.0835 2.0835 2.2245 2.2245 2.5443 2.5443 2.6550 2.6550 2.6987 2.6987 2.9348 2.9348 3.0426 3.0426 3.2067 3.2067 3.4230 3.4230 3.8000 3.8000 3.9290 3.9290 4.1253 4.1253 4.5809 4.5809 4.7057 4.7057 4.9562 4.9562 8.3898 8.3898 8.6927 8.6927 9.0783 9.0783 9.6348 9.6348 10.5304 10.5304 10.9519 10.9519 11.9970 11.9970 12.9709 12.9709 13.1073 13.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5946 ( 7926 PWs) bands (ev): -17.2021 -17.2021 -16.8118 -16.8118 -16.4685 -16.4685 -16.4605 -16.4605 -16.3340 -16.3340 -16.3226 -16.3226 -7.0468 -7.0468 -6.7753 -6.7753 -2.5996 -2.5996 -1.7007 -1.7007 -1.4433 -1.4433 -1.1510 -1.1510 -1.0910 -1.0910 -1.0035 -1.0035 -0.9061 -0.9061 -0.6021 -0.6021 -0.3591 -0.3591 -0.3254 -0.3254 -0.0299 -0.0299 0.1852 0.1852 0.3415 0.3415 0.4034 0.4034 0.5935 0.5935 0.7140 0.7140 0.7776 0.7776 0.8748 0.8748 1.0340 1.0340 1.0896 1.0896 1.5020 1.5020 1.7372 1.7372 1.8702 1.8702 2.0513 2.0513 2.1372 2.1372 2.2459 2.2459 2.3404 2.3404 2.5323 2.5323 2.8345 2.8345 3.0775 3.0775 3.1786 3.1786 3.2365 3.2365 3.3101 3.3101 3.4266 3.4266 3.7347 3.7347 4.3129 4.3129 4.6530 4.6530 4.7286 4.7286 4.9608 4.9608 8.3327 8.3327 8.6239 8.6239 8.7190 8.7190 10.3923 10.3923 10.8121 10.8121 11.1630 11.1630 11.2901 11.2901 12.6257 12.6257 13.4519 13.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7903 PWs) bands (ev): -17.3726 -17.3726 -16.6179 -16.6179 -16.5599 -16.5599 -16.5531 -16.5531 -16.2361 -16.2361 -16.2332 -16.2332 -7.1156 -7.1156 -6.7989 -6.7989 -2.6007 -2.6007 -1.7958 -1.7958 -1.5158 -1.5158 -1.3001 -1.3001 -1.1262 -1.1262 -1.0648 -1.0648 -0.9521 -0.9521 -0.6694 -0.6694 -0.3051 -0.3051 -0.2313 -0.2313 0.1235 0.1235 0.2097 0.2097 0.4131 0.4131 0.5390 0.5390 0.6250 0.6250 0.8560 0.8560 0.9934 0.9934 1.1099 1.1099 1.1818 1.1818 1.2404 1.2404 1.3699 1.3699 1.5129 1.5129 1.6163 1.6163 1.8746 1.8746 2.0358 2.0358 2.2270 2.2270 2.3870 2.3870 2.4695 2.4695 2.6913 2.6913 3.0592 3.0592 3.2122 3.2122 3.2558 3.2558 3.4260 3.4260 3.8435 3.8435 4.1168 4.1168 4.3432 4.3432 4.5001 4.5001 4.7096 4.7096 4.7581 4.7581 8.0808 8.0808 8.4070 8.4070 9.3548 9.3548 9.7942 9.7942 10.1282 10.1282 11.3488 11.3488 12.4451 12.4451 13.1214 13.1214 13.5458 13.5458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2973 ( 7903 PWs) bands (ev): -17.3198 -17.3198 -16.6796 -16.6796 -16.5325 -16.5325 -16.5260 -16.5260 -16.2647 -16.2647 -16.2604 -16.2604 -7.0901 -7.0901 -6.7894 -6.7894 -2.5971 -2.5971 -1.7721 -1.7721 -1.4619 -1.4619 -1.2716 -1.2716 -1.1004 -1.1004 -1.0471 -1.0471 -0.9554 -0.9554 -0.6629 -0.6629 -0.3457 -0.3457 -0.1728 -0.1728 0.0525 0.0525 0.2096 0.2096 0.3687 0.3687 0.5224 0.5224 0.5667 0.5667 0.8092 0.8092 0.8593 0.8593 1.0202 1.0202 1.1214 1.1214 1.3432 1.3432 1.3887 1.3887 1.4907 1.4907 1.6409 1.6409 1.8762 1.8762 2.1028 2.1028 2.2861 2.2861 2.4752 2.4752 2.6819 2.6819 2.7821 2.7821 2.7994 2.7994 3.1546 3.1546 3.2762 3.2762 3.3883 3.3883 3.8003 3.8003 3.9037 3.9037 4.2188 4.2188 4.5674 4.5674 4.7408 4.7408 4.8245 4.8245 8.3931 8.3931 8.7370 8.7370 9.0355 9.0355 9.8946 9.8946 10.1609 10.1609 10.9890 10.9890 12.0109 12.0109 12.9554 12.9554 13.4166 13.4166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5946 ( 7910 PWs) bands (ev): -17.2021 -17.2021 -16.8118 -16.8118 -16.4671 -16.4671 -16.4622 -16.4622 -16.3314 -16.3314 -16.3249 -16.3249 -7.0475 -7.0475 -6.7745 -6.7745 -2.5919 -2.5919 -1.7492 -1.7492 -1.3981 -1.3981 -1.1678 -1.1678 -1.0539 -1.0539 -1.0104 -1.0104 -0.9347 -0.9347 -0.6300 -0.6300 -0.4219 -0.4219 -0.1789 -0.1789 0.0192 0.0192 0.1145 0.1145 0.3079 0.3079 0.4479 0.4479 0.5866 0.5866 0.6690 0.6690 0.7864 0.7864 0.9273 0.9273 1.0093 1.0093 1.1947 1.1947 1.3294 1.3294 1.6916 1.6916 1.8519 1.8519 1.9473 1.9473 2.1963 2.1963 2.3399 2.3399 2.4537 2.4537 2.6272 2.6272 2.8664 2.8664 2.9446 2.9446 3.0479 3.0479 3.3052 3.3052 3.3293 3.3293 3.4579 3.4579 3.6653 3.6653 4.3879 4.3879 4.5677 4.5677 4.8145 4.8145 4.9209 4.9209 8.3733 8.3733 8.6138 8.6138 8.6845 8.6845 10.5344 10.5344 10.7274 10.7274 10.9872 10.9872 11.3719 11.3719 12.6874 12.6874 13.4769 13.4769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2973 ( 7894 PWs) bands (ev): -17.3254 -17.3254 -16.6817 -16.6817 -16.5252 -16.5252 -16.5230 -16.5230 -16.2666 -16.2666 -16.2588 -16.2588 -7.2747 -7.2747 -6.5982 -6.5982 -2.4771 -2.4771 -1.9121 -1.9121 -1.6349 -1.6349 -1.3238 -1.3238 -1.0374 -1.0374 -0.9934 -0.9934 -0.8890 -0.8890 -0.6866 -0.6866 -0.3196 -0.3196 -0.0778 -0.0778 0.1186 0.1186 0.2099 0.2099 0.3282 0.3282 0.4669 0.4669 0.5513 0.5513 0.8312 0.8312 0.8626 0.8626 1.0124 1.0124 1.1267 1.1267 1.3470 1.3470 1.3871 1.3871 1.5201 1.5201 1.5908 1.5908 1.8019 1.8019 2.2255 2.2255 2.5326 2.5326 2.5707 2.5707 2.6493 2.6493 2.7779 2.7779 2.8054 2.8054 3.1798 3.1798 3.2101 3.2101 3.4644 3.4644 3.5790 3.5790 3.7479 3.7479 4.3955 4.3955 4.4793 4.4793 4.6195 4.6195 4.8118 4.8118 7.9935 7.9935 8.9113 8.9113 9.1024 9.1024 9.5134 9.5134 10.3075 10.3075 11.2610 11.2610 11.7427 11.7427 13.0857 13.0857 13.5880 13.5880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5946 ( 7918 PWs) bands (ev): -17.2042 -17.2042 -16.8179 -16.8179 -16.4640 -16.4640 -16.4629 -16.4629 -16.3294 -16.3294 -16.3189 -16.3189 -7.2157 -7.2157 -6.6082 -6.6082 -2.4425 -2.4425 -1.8212 -1.8212 -1.5871 -1.5871 -1.2939 -1.2939 -1.0131 -1.0131 -0.9935 -0.9935 -0.9015 -0.9015 -0.6375 -0.6375 -0.4457 -0.4457 -0.2439 -0.2439 0.0597 0.0597 0.2249 0.2249 0.3772 0.3772 0.5057 0.5057 0.6128 0.6128 0.7871 0.7871 0.9307 0.9307 1.0009 1.0009 1.0863 1.0863 1.2575 1.2575 1.3442 1.3442 1.5039 1.5039 1.5806 1.5806 1.7209 1.7209 2.2479 2.2479 2.4453 2.4453 2.6593 2.6593 2.7936 2.7936 2.8775 2.8775 2.9291 2.9291 3.1364 3.1364 3.1644 3.1644 3.3003 3.3003 3.3287 3.3287 3.5056 3.5056 4.4190 4.4190 4.5572 4.5572 4.6924 4.6924 4.8190 4.8190 8.3974 8.3974 8.7442 8.7442 8.8723 8.8723 10.3087 10.3087 10.5280 10.5280 10.8301 10.8301 11.1362 11.1362 13.1807 13.1807 13.8534 13.8534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2586 ev ! total energy = -644.92685036 Ry Harris-Foulkes estimate = -644.92685037 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.70079565 Ry hartree contribution = 178.07477396 Ry xc contribution = -169.83602928 Ry ewald contribution = -432.46479939 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SiHg3xSF3x2.save init_run : 2.76s CPU 3.04s WALL ( 1 calls) electrons : 77.02s CPU 80.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.03s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 64.30s CPU 65.05s WALL ( 10 calls) sum_band : 10.36s CPU 11.54s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.25s CPU 3.76s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 294 calls) cegterg : 61.97s CPU 62.52s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.11s WALL ( 140 calls) addusdens : 1.70s CPU 2.79s WALL ( 10 calls) Called by *egterg: h_psi : 39.84s CPU 40.18s WALL ( 582 calls) s_psi : 4.37s CPU 4.34s WALL ( 582 calls) g_psi : 0.08s CPU 0.08s WALL ( 428 calls) cdiaghg : 12.44s CPU 12.60s WALL ( 568 calls) cegterg:over : 2.58s CPU 2.59s WALL ( 428 calls) cegterg:upda : 1.98s CPU 2.01s WALL ( 428 calls) cegterg:last : 0.73s CPU 0.74s WALL ( 140 calls) cdiaghg:chol : 0.84s CPU 0.78s WALL ( 568 calls) cdiaghg:inve : 0.48s CPU 0.58s WALL ( 568 calls) cdiaghg:para : 1.06s CPU 1.04s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 32.96s CPU 33.25s WALL ( 582 calls) h_psi:vnl : 6.76s CPU 6.81s WALL ( 582 calls) add_vuspsi : 3.56s CPU 3.58s WALL ( 582 calls) General routines calbec : 4.28s CPU 4.32s WALL ( 722 calls) fft : 0.40s CPU 0.43s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 35.76s CPU 36.09s WALL ( 214904 calls) interpolate : 0.09s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 11.87s CPU 11.86s WALL ( 215313 calls) PWSCF : 1m24.64s CPU 1m29.64s WALL This run was terminated on: 18: 1:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=