Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:55:49 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 8 2511 1243 191 Max 46 29 9 2519 1274 197 Sum 3293 2061 591 181053 90667 13901 bravais-lattice index = 14 lattice parameter (alat) = 14.6781 a.u. unit-cell volume = 1899.5773 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 14.678069 celldm(2)= 0.604200 celldm(3)= 1.108864 celldm(4)= 0.442871 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.604200 0.000000 ) a(3) = ( 0.000000 0.491084 0.994191 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.655082 -0.817534 ) b(3) = ( 0.000000 0.000000 1.005843 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2455421 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4970954 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2455421 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4970954 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3352810), wk = 0.0370370 k( 3) = ( 0.0000000 0.2758470 -0.1362556), wk = 0.0370370 k( 4) = ( 0.0000000 0.2758470 0.1990254), wk = 0.0370370 k( 5) = ( 0.0000000 0.2758470 -0.4715366), wk = 0.0370370 k( 6) = ( 0.0000000 0.5516940 -0.2725112), wk = 0.0370370 k( 7) = ( 0.0000000 0.5516940 0.0627698), wk = 0.0370370 k( 8) = ( 0.0000000 0.5516940 -0.6077923), wk = 0.0370370 k( 9) = ( 0.0000000 -0.8275410 0.4087668), wk = 0.0185185 k( 10) = ( 0.0000000 -0.8275410 0.7440479), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3352810), wk = 0.0740741 k( 13) = ( 0.3333333 0.2758470 -0.1362556), wk = 0.0740741 k( 14) = ( 0.3333333 0.2758470 0.1990254), wk = 0.0740741 k( 15) = ( 0.3333333 0.2758470 -0.4715366), wk = 0.0740741 k( 16) = ( 0.3333333 0.5516940 -0.2725112), wk = 0.0740741 k( 17) = ( 0.3333333 0.5516940 0.0627698), wk = 0.0740741 k( 18) = ( 0.3333333 0.5516940 -0.6077923), wk = 0.0740741 k( 19) = ( 0.3333333 -0.8275410 0.4087668), wk = 0.0370370 k( 20) = ( 0.3333333 -0.8275410 0.7440479), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 181053 G-vectors FFT dimensions: ( 90, 54, 96) Smooth grid: 90667 G-vectors FFT dimensions: ( 72, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 328, 68) NL pseudopotentials 0.54 Mb ( 164, 216) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2515) G-vector shells 0.02 Mb ( 2408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 328, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.45 Mb ( 216, 2, 68) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 55.99768, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 12.5 secs total energy = -254.61062236 Ry Harris-Foulkes estimate = -255.32997978 Ry estimated scf accuracy < 1.50703054 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs total energy = -254.69702867 Ry Harris-Foulkes estimate = -254.97343284 Ry estimated scf accuracy < 0.44346812 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.5 secs total energy = -254.83439955 Ry Harris-Foulkes estimate = -254.88833911 Ry estimated scf accuracy < 0.11400313 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 5.8 total cpu time spent up to now is 34.5 secs total energy = -254.85501743 Ry Harris-Foulkes estimate = -254.85502956 Ry estimated scf accuracy < 0.00043832 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.83E-07, avg # of iterations = 9.1 total cpu time spent up to now is 46.7 secs total energy = -254.85523777 Ry Harris-Foulkes estimate = -254.85526332 Ry estimated scf accuracy < 0.00006884 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 53.0 secs total energy = -254.85525114 Ry Harris-Foulkes estimate = -254.85525119 Ry estimated scf accuracy < 0.00000103 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 60.4 secs total energy = -254.85525143 Ry Harris-Foulkes estimate = -254.85525142 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 2.1 total cpu time spent up to now is 66.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11335 PWs) bands (ev): -24.9815 -24.9815 -24.9698 -24.9698 -24.9076 -24.9076 -24.8970 -24.8970 -9.6270 -9.6270 -9.4362 -9.4362 -9.0076 -9.0076 -8.9739 -8.9739 -7.0549 -7.0549 -6.8114 -6.8114 -6.6466 -6.6466 -6.2438 -6.2438 -5.9377 -5.9377 -5.8954 -5.8954 -5.8468 -5.8468 -5.8103 -5.8103 -5.7818 -5.7818 -5.6853 -5.6853 -5.5507 -5.5507 -5.3734 -5.3734 -3.7613 -3.7613 -3.7239 -3.7239 -3.6488 -3.6488 -3.6044 -3.6044 -3.2767 -3.2767 -3.1835 -3.1835 -3.0532 -3.0532 -3.0448 -3.0448 3.3709 3.3709 3.7594 3.7594 4.2114 4.2114 4.9898 4.9898 5.4685 5.4685 5.5526 5.5526 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 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 0.3353 ( 11319 PWs) bands (ev): -24.9786 -24.9786 -24.9727 -24.9727 -24.9049 -24.9049 -24.8996 -24.8996 -9.5193 -9.5193 -9.3270 -9.3270 -9.2400 -9.2400 -9.0802 -9.0802 -6.7753 -6.7753 -6.5936 -6.5936 -6.5889 -6.5889 -6.2418 -6.2418 -6.2115 -6.2115 -5.9685 -5.9685 -5.8834 -5.8834 -5.8096 -5.8096 -5.7827 -5.7827 -5.7551 -5.7551 -5.5429 -5.5429 -5.4297 -5.4297 -3.7895 -3.7895 -3.7758 -3.7758 -3.4967 -3.4967 -3.4670 -3.4670 -3.2708 -3.2708 -3.2347 -3.2347 -3.1917 -3.1917 -3.0609 -3.0609 3.7005 3.7005 4.0948 4.0948 4.1654 4.1654 4.6854 4.6854 5.5955 5.5955 5.7154 5.7155 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 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 0.2758-0.1363 ( 11350 PWs) bands (ev): -24.9808 -24.9808 -24.9697 -24.9697 -24.9071 -24.9071 -24.8970 -24.8970 -9.6353 -9.6353 -9.4176 -9.4176 -8.9790 -8.9790 -8.9371 -8.9371 -7.0381 -7.0381 -6.7954 -6.7954 -6.6106 -6.6106 -6.2446 -6.2446 -5.9883 -5.9883 -5.9350 -5.9350 -5.8453 -5.8453 -5.8208 -5.8208 -5.8144 -5.8144 -5.6820 -5.6820 -5.5764 -5.5764 -5.3864 -5.3864 -3.8150 -3.8150 -3.7451 -3.7451 -3.6009 -3.6009 -3.5629 -3.5629 -3.3371 -3.3371 -3.1968 -3.1968 -3.1792 -3.1792 -3.0928 -3.0928 3.2034 3.2034 3.7731 3.7731 4.4880 4.4880 5.0463 5.0463 5.5986 5.5986 5.7239 5.7239 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 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 0.2758 0.1990 ( 11344 PWs) bands (ev): -24.9785 -24.9785 -24.9720 -24.9720 -24.9049 -24.9049 -24.8992 -24.8992 -9.4878 -9.4878 -9.3023 -9.3023 -9.2559 -9.2559 -9.0521 -9.0521 -6.7780 -6.7780 -6.5837 -6.5837 -6.5652 -6.5652 -6.2353 -6.2353 -6.1667 -6.1667 -6.0429 -6.0429 -5.9029 -5.9029 -5.8273 -5.8273 -5.8120 -5.8120 -5.7610 -5.7610 -5.5648 -5.5648 -5.4325 -5.4325 -3.7959 -3.7959 -3.7094 -3.7094 -3.5877 -3.5877 -3.5706 -3.5706 -3.2892 -3.2892 -3.2107 -3.2107 -3.1892 -3.1892 -3.1391 -3.1391 3.6486 3.6486 4.0956 4.0956 4.1325 4.1325 4.9154 4.9154 5.2036 5.2036 5.6827 5.6833 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 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 0.2758-0.4715 ( 11327 PWs) bands (ev): -24.9775 -24.9775 -24.9729 -24.9729 -24.9043 -24.9043 -24.8998 -24.8998 -9.5476 -9.5476 -9.3105 -9.3105 -9.1802 -9.1802 -9.0543 -9.0543 -6.7375 -6.7375 -6.5816 -6.5816 -6.5339 -6.5339 -6.2531 -6.2531 -6.2300 -6.2300 -6.0144 -6.0144 -5.9257 -5.9257 -5.8524 -5.8524 -5.8397 -5.8397 -5.7270 -5.7270 -5.5323 -5.5323 -5.4495 -5.4495 -3.8660 -3.8660 -3.7200 -3.7200 -3.4640 -3.4640 -3.4437 -3.4437 -3.3656 -3.3656 -3.3074 -3.3074 -3.2040 -3.2040 -3.1497 -3.1497 3.5188 3.5188 4.2025 4.2025 4.4734 4.4734 4.7412 4.7412 5.3523 5.3523 5.6188 5.6188 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 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 0.5517-0.2725 ( 11361 PWs) bands (ev): -24.9793 -24.9793 -24.9695 -24.9695 -24.9061 -24.9061 -24.8968 -24.8968 -9.6492 -9.6492 -9.3854 -9.3854 -8.9253 -8.9253 -8.8495 -8.8495 -6.9799 -6.9799 -6.7477 -6.7477 -6.5254 -6.5254 -6.2731 -6.2731 -6.2146 -6.2146 -6.0197 -6.0197 -5.9006 -5.9006 -5.7874 -5.7874 -5.7627 -5.7627 -5.6929 -5.6929 -5.6144 -5.6144 -5.4164 -5.4164 -3.8972 -3.8972 -3.7765 -3.7765 -3.5707 -3.5707 -3.5085 -3.5085 -3.4538 -3.4538 -3.3795 -3.3795 -3.2086 -3.2086 -3.1863 -3.1863 3.1928 3.1928 3.9865 3.9865 4.5657 4.5657 4.8752 4.8752 5.4314 5.4314 5.6056 5.6056 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 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 0.5517 0.0628 ( 11354 PWs) bands (ev): -24.9773 -24.9773 -24.9714 -24.9714 -24.9041 -24.9041 -24.8989 -24.8989 -9.4869 -9.4869 -9.2580 -9.2580 -9.2166 -9.2166 -8.9928 -8.9928 -6.7412 -6.7412 -6.5177 -6.5177 -6.5113 -6.5113 -6.2408 -6.2408 -6.1455 -6.1455 -6.0725 -6.0725 -6.0545 -6.0545 -5.8985 -5.8985 -5.8182 -5.8182 -5.8108 -5.8108 -5.5900 -5.5900 -5.4596 -5.4596 -3.7729 -3.7729 -3.7687 -3.7687 -3.6234 -3.6234 -3.5677 -3.5677 -3.4313 -3.4313 -3.3716 -3.3716 -3.2124 -3.2124 -3.1704 -3.1704 3.5175 3.5175 4.1773 4.1773 4.4104 4.4104 5.0191 5.0191 5.2514 5.2514 5.3402 5.3403 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 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 0.5517-0.6078 ( 11351 PWs) bands (ev): -24.9763 -24.9763 -24.9724 -24.9724 -24.9035 -24.9035 -24.8995 -24.8995 -9.5441 -9.5441 -9.2728 -9.2728 -9.1422 -9.1422 -8.9864 -8.9864 -6.6554 -6.6554 -6.5274 -6.5274 -6.4537 -6.4537 -6.3006 -6.3006 -6.2510 -6.2510 -6.1955 -6.1955 -5.9397 -5.9397 -5.9192 -5.9192 -5.8774 -5.8774 -5.7231 -5.7231 -5.5400 -5.5400 -5.4775 -5.4775 -3.8826 -3.8826 -3.7382 -3.7382 -3.5608 -3.5608 -3.5281 -3.5281 -3.3856 -3.3856 -3.3687 -3.3687 -3.2801 -3.2801 -3.2049 -3.2049 3.6607 3.6607 4.4724 4.4724 4.4751 4.4751 4.7007 4.7007 4.8085 4.8085 5.3889 5.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8275 0.4088 ( 11348 PWs) bands (ev): -24.9785 -24.9785 -24.9693 -24.9693 -24.9056 -24.9056 -24.8968 -24.8968 -9.6555 -9.6555 -9.3713 -9.3713 -8.8982 -8.8982 -8.8000 -8.8000 -6.9208 -6.9208 -6.7124 -6.7124 -6.4711 -6.4711 -6.3797 -6.3797 -6.2957 -6.2957 -6.0744 -6.0744 -5.9416 -5.9416 -5.7453 -5.7453 -5.7219 -5.7219 -5.7215 -5.7215 -5.6131 -5.6131 -5.4330 -5.4330 -3.9260 -3.9260 -3.8208 -3.8208 -3.6327 -3.6327 -3.4949 -3.4949 -3.4575 -3.4575 -3.3802 -3.3802 -3.2823 -3.2823 -3.2110 -3.2110 3.3419 3.3419 4.1688 4.1688 4.5268 4.5268 4.5846 4.5846 5.2138 5.2138 5.5857 5.5857 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 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 = 0.0000-0.8275 0.7440 ( 11339 PWs) bands (ev): -24.9762 -24.9762 -24.9716 -24.9716 -24.9034 -24.9034 -24.8990 -24.8990 -9.5146 -9.5146 -9.2457 -9.2457 -9.1611 -9.1611 -8.9546 -8.9546 -6.6560 -6.6560 -6.4782 -6.4782 -6.4361 -6.4361 -6.2910 -6.2910 -6.2402 -6.2402 -6.2285 -6.2285 -5.9816 -5.9816 -5.9181 -5.9181 -5.9018 -5.9018 -5.7597 -5.7597 -5.5794 -5.5794 -5.4857 -5.4857 -3.8428 -3.8428 -3.7761 -3.7761 -3.5908 -3.5908 -3.5470 -3.5470 -3.4931 -3.4931 -3.4651 -3.4651 -3.2174 -3.2174 -3.2079 -3.2079 3.6711 3.6711 4.4329 4.4329 4.4780 4.4780 4.7486 4.7486 4.8275 4.8275 5.2390 5.2390 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 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 = 0.3333-0.0000-0.0000 ( 11333 PWs) bands (ev): -24.9787 -24.9787 -24.9729 -24.9729 -24.9048 -24.9048 -24.8995 -24.8995 -9.5938 -9.5938 -9.5017 -9.5017 -8.9813 -8.9813 -8.9607 -8.9607 -7.0242 -7.0242 -6.9245 -6.9245 -6.5012 -6.5012 -6.3272 -6.3272 -5.9211 -5.9211 -5.9107 -5.9107 -5.8138 -5.8138 -5.7853 -5.7853 -5.7094 -5.7094 -5.6702 -5.6702 -5.5949 -5.5949 -5.4786 -5.4786 -3.8413 -3.8413 -3.7634 -3.7634 -3.6316 -3.6316 -3.3891 -3.3891 -3.3775 -3.3775 -3.2246 -3.2246 -3.0356 -3.0356 -3.0223 -3.0223 3.5446 3.5446 3.6954 3.6954 4.5809 4.5809 4.8862 4.8862 5.2199 5.2199 5.2699 5.2699 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 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 = 0.3333-0.0000 0.3353 ( 11303 PWs) bands (ev): -24.9770 -24.9770 -24.9741 -24.9741 -24.9037 -24.9037 -24.9011 -24.9011 -9.4955 -9.4955 -9.4159 -9.4159 -9.1591 -9.1591 -9.0947 -9.0947 -6.7515 -6.7515 -6.6833 -6.6833 -6.4688 -6.4688 -6.3429 -6.3429 -6.0803 -6.0803 -5.9830 -5.9830 -5.8801 -5.8801 -5.8289 -5.8289 -5.7775 -5.7775 -5.7694 -5.7694 -5.5516 -5.5516 -5.4890 -5.4890 -3.7960 -3.7960 -3.7346 -3.7346 -3.5804 -3.5804 -3.4346 -3.4346 -3.3068 -3.3068 -3.1992 -3.1992 -3.1367 -3.1367 -3.0823 -3.0823 3.8801 3.8801 4.0152 4.0152 4.5753 4.5753 4.7630 4.7630 5.3216 5.3217 5.4977 5.4978 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 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 = 0.3333 0.2758-0.1363 ( 11336 PWs) bands (ev): -24.9781 -24.9781 -24.9726 -24.9726 -24.9044 -24.9044 -24.8994 -24.8994 -9.5954 -9.5954 -9.4905 -9.4905 -8.9494 -8.9494 -8.9269 -8.9269 -7.0058 -7.0058 -6.9036 -6.9036 -6.4775 -6.4775 -6.3169 -6.3169 -5.9761 -5.9761 -5.9488 -5.9488 -5.8218 -5.8218 -5.8123 -5.8123 -5.7493 -5.7493 -5.6678 -5.6678 -5.6053 -5.6053 -5.4752 -5.4752 -3.8359 -3.8359 -3.7157 -3.7157 -3.6467 -3.6467 -3.4792 -3.4792 -3.3684 -3.3684 -3.2630 -3.2630 -3.1183 -3.1183 -3.0920 -3.0920 3.3951 3.3951 3.6826 3.6826 4.8704 4.8704 5.0091 5.0091 5.2829 5.2829 5.3648 5.3648 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 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 = 0.3333 0.2758 0.1990 ( 11347 PWs) bands (ev): -24.9768 -24.9768 -24.9735 -24.9735 -24.9035 -24.9035 -24.9007 -24.9007 -9.4674 -9.4674 -9.3944 -9.3944 -9.1596 -9.1596 -9.0763 -9.0763 -6.7462 -6.7462 -6.6672 -6.6672 -6.4624 -6.4624 -6.3362 -6.3362 -6.0648 -6.0648 -6.0358 -6.0358 -5.8998 -5.8998 -5.8446 -5.8446 -5.7971 -5.7971 -5.7720 -5.7720 -5.5677 -5.5677 -5.4976 -5.4976 -3.7811 -3.7811 -3.7208 -3.7208 -3.6297 -3.6297 -3.4830 -3.4830 -3.3471 -3.3471 -3.2667 -3.2667 -3.1448 -3.1448 -3.1034 -3.1034 3.7747 3.7747 3.9834 3.9834 4.5795 4.5795 4.9070 4.9070 5.1116 5.1116 5.4009 5.4010 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 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 = 0.3333 0.2758-0.4715 ( 11340 PWs) bands (ev): -24.9762 -24.9762 -24.9739 -24.9739 -24.9033 -24.9033 -24.9010 -24.9010 -9.5110 -9.5110 -9.4075 -9.4075 -9.1106 -9.1106 -9.0623 -9.0623 -6.7188 -6.7188 -6.6560 -6.6560 -6.4324 -6.4324 -6.3228 -6.3228 -6.1112 -6.1112 -5.9963 -5.9963 -5.9750 -5.9750 -5.9144 -5.9144 -5.7954 -5.7954 -5.7503 -5.7503 -5.5388 -5.5388 -5.4901 -5.4901 -3.7971 -3.7971 -3.6903 -3.6903 -3.5630 -3.5630 -3.5134 -3.5134 -3.3619 -3.3619 -3.2730 -3.2730 -3.1684 -3.1684 -3.1352 -3.1352 3.7349 3.7349 4.0538 4.0538 4.8193 4.8193 4.9432 4.9432 5.2720 5.2721 5.3482 5.3483 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 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 = 0.3333 0.5517-0.2725 ( 11350 PWs) bands (ev): -24.9769 -24.9769 -24.9720 -24.9720 -24.9038 -24.9038 -24.8991 -24.8991 -9.5983 -9.5983 -9.4714 -9.4714 -8.8843 -8.8843 -8.8501 -8.8501 -6.9443 -6.9443 -6.8405 -6.8405 -6.4397 -6.4397 -6.3255 -6.3255 -6.1579 -6.1579 -6.0350 -6.0350 -5.8965 -5.8965 -5.8032 -5.8032 -5.7464 -5.7464 -5.7051 -5.7051 -5.5892 -5.5892 -5.4770 -5.4770 -3.8228 -3.8228 -3.7174 -3.7174 -3.6314 -3.6314 -3.6042 -3.6042 -3.4036 -3.4036 -3.3724 -3.3724 -3.2274 -3.2274 -3.1868 -3.1868 3.3952 3.3952 3.8210 3.8210 4.6380 4.6380 4.9596 4.9596 5.1924 5.1924 5.6834 5.6838 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 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 = 0.3333 0.5517 0.0628 ( 11348 PWs) bands (ev): -24.9757 -24.9757 -24.9728 -24.9728 -24.9029 -24.9029 -24.9003 -24.9003 -9.4550 -9.4550 -9.3631 -9.3631 -9.1139 -9.1139 -9.0233 -9.0233 -6.7025 -6.7025 -6.6114 -6.6114 -6.4152 -6.4152 -6.3070 -6.3070 -6.1247 -6.1247 -6.0854 -6.0854 -5.9875 -5.9875 -5.9205 -5.9205 -5.8241 -5.8241 -5.8095 -5.8095 -5.5784 -5.5784 -5.5106 -5.5106 -3.7611 -3.7611 -3.7041 -3.7041 -3.6357 -3.6357 -3.5787 -3.5787 -3.4248 -3.4248 -3.3298 -3.3298 -3.2968 -3.2968 -3.1756 -3.1756 3.6658 3.6658 4.0352 4.0352 4.6750 4.6750 4.8822 4.8822 5.1733 5.1733 5.3649 5.3649 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 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 = 0.3333 0.5517-0.6078 ( 11339 PWs) bands (ev): -24.9752 -24.9752 -24.9732 -24.9732 -24.9026 -24.9026 -24.9006 -24.9006 -9.4989 -9.4989 -9.3797 -9.3797 -9.0642 -9.0642 -9.0028 -9.0028 -6.6381 -6.6381 -6.5801 -6.5801 -6.4080 -6.4080 -6.3222 -6.3222 -6.1647 -6.1647 -6.1435 -6.1435 -6.0386 -6.0386 -5.9849 -5.9849 -5.8127 -5.8127 -5.7495 -5.7495 -5.5395 -5.5395 -5.5017 -5.5017 -3.7790 -3.7790 -3.6961 -3.6961 -3.6129 -3.6129 -3.5586 -3.5586 -3.4701 -3.4701 -3.3831 -3.3831 -3.2297 -3.2297 -3.1993 -3.1993 3.8480 3.8480 4.2317 4.2317 4.5386 4.5386 4.9031 4.9031 5.0369 5.0369 5.0824 5.0824 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 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 = 0.3333-0.8275 0.4088 ( 11350 PWs) bands (ev): -24.9762 -24.9762 -24.9717 -24.9717 -24.9034 -24.9034 -24.8990 -24.8990 -9.5998 -9.5998 -9.4632 -9.4632 -8.8505 -8.8505 -8.8071 -8.8071 -6.8845 -6.8845 -6.7865 -6.7865 -6.4638 -6.4638 -6.3724 -6.3724 -6.2400 -6.2400 -6.0695 -6.0695 -5.9420 -5.9420 -5.8064 -5.8064 -5.7278 -5.7278 -5.7146 -5.7146 -5.5718 -5.5718 -5.4797 -5.4797 -3.8317 -3.8317 -3.7494 -3.7494 -3.6826 -3.6826 -3.6045 -3.6045 -3.4439 -3.4439 -3.3188 -3.3188 -3.3055 -3.3055 -3.2482 -3.2482 3.5395 3.5395 3.9466 3.9466 4.4803 4.4803 4.8569 4.8569 5.0056 5.0056 5.5219 5.5219 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 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 = 0.3333-0.8275 0.7440 ( 11361 PWs) bands (ev): -24.9750 -24.9750 -24.9727 -24.9727 -24.9025 -24.9025 -24.9002 -24.9002 -9.4710 -9.4710 -9.3568 -9.3568 -9.0664 -9.0664 -8.9830 -8.9830 -6.6192 -6.6192 -6.5382 -6.5382 -6.4090 -6.4090 -6.3350 -6.3350 -6.1796 -6.1796 -6.1661 -6.1661 -6.0407 -6.0407 -5.9872 -5.9872 -5.8394 -5.8394 -5.7797 -5.7797 -5.5655 -5.5655 -5.5157 -5.5157 -3.7687 -3.7687 -3.7239 -3.7239 -3.6332 -3.6332 -3.6044 -3.6044 -3.4549 -3.4549 -3.3778 -3.3778 -3.3031 -3.3031 -3.2592 -3.2592 3.8251 3.8251 4.2200 4.2200 4.4433 4.4433 4.8592 4.8592 5.0657 5.0658 5.2237 5.2237 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 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 -1.9388 ev ! total energy = -254.85525144 Ry Harris-Foulkes estimate = -254.85525144 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.82667604 Ry hartree contribution = 119.50667721 Ry xc contribution = -72.22968827 Ry ewald contribution = -102.30556434 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiH3F.save init_run : 2.84s CPU 2.96s WALL ( 1 calls) electrons : 61.76s CPU 62.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.37s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 53.48s CPU 54.08s WALL ( 8 calls) sum_band : 7.45s CPU 7.52s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.70s CPU 0.73s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 340 calls) cegterg : 52.24s CPU 52.76s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.83s WALL ( 160 calls) addusdens : 0.40s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 36.33s CPU 36.83s WALL ( 797 calls) s_psi : 1.38s CPU 1.41s WALL ( 797 calls) g_psi : 0.05s CPU 0.04s WALL ( 617 calls) cdiaghg : 12.16s CPU 12.25s WALL ( 777 calls) cegterg:over : 1.82s CPU 1.77s WALL ( 617 calls) cegterg:upda : 1.25s CPU 1.17s WALL ( 617 calls) cegterg:last : 0.44s CPU 0.43s WALL ( 169 calls) cdiaghg:chol : 0.55s CPU 0.51s WALL ( 777 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 777 calls) cdiaghg:para : 0.67s CPU 0.74s WALL ( 1554 calls) Called by h_psi: h_psi:vloc : 33.01s CPU 33.47s WALL ( 797 calls) h_psi:vnl : 3.24s CPU 3.29s WALL ( 797 calls) add_vuspsi : 1.53s CPU 1.60s WALL ( 797 calls) General routines calbec : 2.20s CPU 2.20s WALL ( 957 calls) fft : 0.20s CPU 0.21s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 36.90s CPU 37.33s WALL ( 156684 calls) interpolate : 0.08s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 22.74s CPU 23.22s WALL ( 157015 calls) PWSCF : 1m 9.49s CPU 1m11.48s WALL This run was terminated on: 20:57: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=