Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:50:56 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 24 24 6 912 866 126 Max 25 25 7 921 880 133 Sum 1789 1741 489 66043 62835 9341 bravais-lattice index = 14 lattice parameter (alat) = 11.1267 a.u. unit-cell volume = 1592.2969 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 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)= 11.126707 celldm(2)= 1.000000 celldm(3)= 1.155910 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.155910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.865119 ) 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5779552 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2889776 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2889776 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5779552 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2889776 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2889776 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2162798), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4325595), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2162798), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4325595), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2162798), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4325595), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2162798), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.4325595), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2162798), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.4325595), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2162798), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.4325595), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 66043 G-vectors FFT dimensions: ( 48, 48, 60) Smooth grid: 62835 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 228, 76) NL pseudopotentials 0.71 Mb ( 114, 408) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 919) G-vector shells 0.00 Mb ( 455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 228, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.95 Mb ( 408, 2, 76) Arrays for rho mixing 0.28 Mb ( 2304, 8) Initial potential from superposition of free atoms starting charge 63.99754, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.7 secs total energy = -213.44454031 Ry Harris-Foulkes estimate = -213.66317394 Ry estimated scf accuracy < 0.43480901 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 44.5 secs total energy = -213.51720029 Ry Harris-Foulkes estimate = -213.59180173 Ry estimated scf accuracy < 0.13357306 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.4 total cpu time spent up to now is 57.6 secs total energy = -213.55072091 Ry Harris-Foulkes estimate = -213.55419463 Ry estimated scf accuracy < 0.00887718 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 6.4 total cpu time spent up to now is 75.5 secs total energy = -213.55262911 Ry Harris-Foulkes estimate = -213.55277854 Ry estimated scf accuracy < 0.00044257 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 3.6 total cpu time spent up to now is 89.9 secs total energy = -213.55272542 Ry Harris-Foulkes estimate = -213.55272797 Ry estimated scf accuracy < 0.00001205 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.9 total cpu time spent up to now is 104.1 secs total energy = -213.55273008 Ry Harris-Foulkes estimate = -213.55272965 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 117.0 secs total energy = -213.55273025 Ry Harris-Foulkes estimate = -213.55273024 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 3.3 total cpu time spent up to now is 132.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7903 PWs) bands (ev): -9.4484 -9.4484 -8.0787 -8.0787 -8.0781 -8.0781 -7.0789 -7.0789 -7.0771 -7.0771 -6.7224 -6.7224 -6.7115 -6.7115 -6.6847 -6.6847 -3.9796 -3.9796 -1.6595 -1.6595 -1.6546 -1.6546 -0.2361 -0.2361 -0.0641 -0.0641 -0.0626 -0.0626 0.1431 0.1431 0.9462 0.9462 1.3534 1.3534 1.4570 1.4570 1.6645 1.6645 1.6858 1.6858 2.5213 2.5213 3.2878 3.2878 3.2910 3.2910 3.7640 3.7640 3.7993 3.7993 4.1519 4.1519 4.4855 4.4855 4.4912 4.4912 4.9321 4.9321 4.9873 4.9873 5.4236 5.4236 5.8327 5.8327 7.9554 7.9554 8.0901 8.0901 8.0901 8.0901 8.7494 8.7494 9.4994 9.4994 9.5100 9.5103 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 0.2163 ( 7859 PWs) bands (ev): -9.3302 -9.3301 -8.5328 -8.5324 -7.7008 -7.6999 -7.1675 -7.1656 -6.9143 -6.9136 -6.8392 -6.8378 -6.8178 -6.8170 -6.6725 -6.6718 -3.7269 -3.7268 -2.4082 -2.4060 -0.9765 -0.9691 -0.3005 -0.2963 -0.2950 -0.2917 0.4755 0.4810 0.5174 0.5215 0.5762 0.5831 1.2292 1.2530 1.6345 1.6452 1.7333 1.7370 1.8076 1.8327 2.6483 2.6678 2.9695 2.9740 3.2280 3.2493 3.8150 3.8201 3.9083 3.9128 3.9992 4.0147 4.0175 4.0548 4.2402 4.2533 4.7649 4.7749 4.8500 4.8849 4.9488 4.9928 5.6581 5.6617 7.4985 7.5012 7.8559 7.8609 9.2339 9.2355 9.3041 9.3180 9.5181 9.5235 9.5999 9.6096 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 0.0000-0.4326 ( 7844 PWs) bands (ev): -8.9982 -8.9982 -8.9979 -8.9979 -7.3084 -7.3084 -7.3074 -7.3074 -7.0339 -7.0339 -7.0324 -7.0324 -6.6899 -6.6899 -6.6888 -6.6888 -3.1345 -3.1345 -3.1339 -3.1339 -0.4869 -0.4869 -0.4805 -0.4805 -0.0034 -0.0034 0.0016 0.0016 0.7973 0.7973 0.8086 0.8086 1.3778 1.3778 1.3819 1.3819 2.1964 2.1964 2.2163 2.2163 2.8550 2.8550 2.8678 2.8678 2.8792 2.8792 2.8842 2.8842 3.6437 3.6437 3.6523 3.6523 4.2923 4.2923 4.3302 4.3302 4.6033 4.6033 4.6421 4.6421 5.2171 5.2171 5.2336 5.2336 7.4889 7.4889 7.4932 7.4932 9.4566 9.4566 9.4712 9.4712 9.9173 9.9173 9.9288 9.9288 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 0.2000-0.0000 ( 7847 PWs) bands (ev): -9.3409 -9.3409 -8.2156 -8.2156 -7.9871 -7.9868 -7.2365 -7.2364 -7.0484 -7.0477 -6.7513 -6.7502 -6.7497 -6.7492 -6.7117 -6.7117 -3.7665 -3.7664 -1.9252 -1.9237 -1.4544 -1.4540 -0.5528 -0.5514 -0.1886 -0.1831 0.1152 0.1196 0.4832 0.4964 0.7524 0.7673 1.3545 1.3742 1.6230 1.6402 1.7292 1.7310 1.8896 1.9068 2.6023 2.6141 3.3189 3.3265 3.5054 3.5073 3.7177 3.7259 3.8779 3.8925 4.2002 4.2029 4.3030 4.3068 4.3729 4.3771 4.7135 4.7233 4.9317 4.9392 5.3811 5.3836 5.5363 5.5374 7.8688 7.8713 8.2006 8.2017 8.3357 8.3436 8.9185 8.9262 9.2076 9.2259 9.6698 9.6738 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 0.2000 0.2163 ( 7850 PWs) bands (ev): -9.2265 -9.2264 -8.4913 -8.4909 -7.7996 -7.7988 -7.2945 -7.2932 -7.0459 -7.0444 -6.8211 -6.8208 -6.7584 -6.7581 -6.6922 -6.6920 -3.5411 -3.5410 -2.3914 -2.3894 -1.0270 -1.0213 -0.5812 -0.5779 0.0397 0.0442 0.1385 0.1441 0.5374 0.5465 0.7677 0.7787 1.5039 1.5185 1.6458 1.6612 1.7695 1.7897 1.9774 1.9908 2.6831 2.7043 2.9432 2.9486 3.2474 3.2637 3.7447 3.7555 3.8105 3.8170 3.9731 3.9899 4.0900 4.1045 4.3474 4.3599 4.4386 4.4497 4.8448 4.8748 5.0428 5.0706 5.5144 5.5189 7.7287 7.7325 7.9677 7.9734 9.0621 9.0694 9.2457 9.2549 9.3431 9.3557 9.5407 9.5448 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 0.2000-0.4326 ( 7848 PWs) bands (ev): -8.9101 -8.9101 -8.9099 -8.9099 -7.4976 -7.4976 -7.4968 -7.4968 -7.0211 -7.0211 -7.0194 -7.0194 -6.6787 -6.6787 -6.6771 -6.6771 -3.0128 -3.0128 -3.0121 -3.0121 -0.6267 -0.6267 -0.6210 -0.6210 0.1333 0.1333 0.1419 0.1419 0.6841 0.6841 0.6971 0.6971 1.6851 1.6851 1.7015 1.7015 2.2225 2.2225 2.2422 2.2422 2.6113 2.6113 2.6200 2.6200 2.9321 2.9321 2.9385 2.9385 3.6688 3.6688 3.6921 3.6921 4.2276 4.2276 4.2606 4.2606 4.5921 4.5921 4.6248 4.6248 5.2520 5.2520 5.2692 5.2692 7.7687 7.7687 7.7723 7.7723 9.0309 9.0309 9.0439 9.0439 9.7409 9.7409 9.7526 9.7526 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 0.4000-0.0000 ( 7834 PWs) bands (ev): -9.0361 -9.0361 -8.6032 -8.6031 -7.7434 -7.7429 -7.4600 -7.4596 -6.9776 -6.9760 -6.8855 -6.8845 -6.8017 -6.7997 -6.7835 -6.7819 -3.2210 -3.2206 -2.5400 -2.5390 -1.1465 -1.1456 -0.9354 -0.9340 -0.0352 -0.0250 0.3309 0.3457 0.5722 0.5833 0.7059 0.7235 1.5410 1.5621 1.8680 1.8871 1.8930 1.9092 2.2945 2.2972 2.5311 2.5423 2.7701 2.7767 3.5778 3.5784 3.6723 3.6748 3.8701 3.8801 4.0241 4.0433 4.4492 4.4538 4.5367 4.5504 4.8754 4.8855 4.9468 4.9885 5.0691 5.0934 5.2703 5.2745 7.9081 7.9117 8.1517 8.1530 8.4713 8.4767 8.5755 8.5758 9.5756 9.5763 9.6287 9.6364 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 0.4000 0.2163 ( 7843 PWs) bands (ev): -8.9390 -8.9389 -8.5839 -8.5838 -7.8685 -7.8683 -7.5952 -7.5947 -7.0139 -7.0130 -6.8347 -6.8341 -6.7797 -6.7794 -6.7511 -6.7508 -3.0961 -3.0956 -2.6233 -2.6222 -0.9552 -0.9530 -0.8020 -0.8001 0.0246 0.0330 0.2355 0.2475 0.5814 0.5907 0.8107 0.8234 1.6878 1.7056 1.9669 1.9801 1.9865 1.9895 2.3241 2.3305 2.4959 2.5172 2.7309 2.7419 3.2003 3.2140 3.3123 3.3242 3.7998 3.8202 3.9570 3.9713 4.1979 4.2178 4.4547 4.4575 4.6928 4.7199 4.8010 4.8126 5.0161 5.0348 5.0654 5.0734 8.0661 8.0763 8.3132 8.3211 8.5920 8.5956 8.9269 8.9307 9.3519 9.3565 9.7106 9.7226 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 0.4000-0.4326 ( 7854 PWs) bands (ev): -8.7075 -8.7075 -8.7073 -8.7073 -7.8569 -7.8569 -7.8566 -7.8566 -6.9036 -6.9036 -6.9019 -6.9019 -6.7559 -6.7559 -6.7542 -6.7542 -2.8283 -2.8283 -2.8279 -2.8279 -0.7615 -0.7615 -0.7591 -0.7591 0.2872 0.2872 0.2928 0.2928 0.6191 0.6191 0.6259 0.6259 1.9285 1.9285 1.9400 1.9400 2.3329 2.3329 2.3530 2.3530 2.6515 2.6515 2.6611 2.6611 2.7142 2.7142 2.7254 2.7254 3.8754 3.8754 3.9016 3.9016 4.0146 4.0146 4.0282 4.0282 4.6275 4.6275 4.6426 4.6426 5.0331 5.0331 5.0492 5.0492 8.3806 8.3806 8.3928 8.3928 8.6895 8.6895 8.7060 8.7060 9.8340 9.8340 9.8433 9.8433 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 0.2000-0.0000 ( 7851 PWs) bands (ev): -9.2346 -9.2345 -8.1705 -8.1703 -8.0682 -8.0676 -7.3102 -7.3102 -7.0874 -7.0862 -6.8022 -6.8018 -6.7814 -6.7811 -6.7541 -6.7538 -3.5479 -3.5476 -1.7807 -1.7786 -1.7085 -1.7081 -0.8853 -0.8845 0.0445 0.0478 0.3331 0.3393 0.4662 0.4846 0.8379 0.8489 1.4349 1.4548 1.4642 1.4666 1.7935 1.8245 2.1148 2.1184 2.7720 2.7869 3.4754 3.4860 3.5408 3.5491 3.7237 3.7323 3.9253 3.9372 4.0491 4.0536 4.3173 4.3252 4.3255 4.3311 4.5831 4.5832 4.6982 4.7105 5.3145 5.3187 5.3851 5.3897 7.6708 7.6752 8.2007 8.2097 8.5301 8.5308 8.9435 8.9506 9.1726 9.1849 9.5813 9.5841 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 0.2000 0.2163 ( 7839 PWs) bands (ev): -9.1239 -9.1238 -8.4353 -8.4349 -7.8618 -7.8610 -7.3979 -7.3970 -7.0998 -7.0985 -6.8836 -6.8835 -6.7576 -6.7563 -6.7451 -6.7443 -3.3368 -3.3365 -2.3123 -2.3102 -1.1695 -1.1651 -0.7969 -0.7953 0.2038 0.2075 0.2425 0.2435 0.6491 0.6594 0.7768 0.7893 1.4892 1.5067 1.7098 1.7220 1.9462 1.9651 2.0075 2.0165 2.7105 2.7297 2.9648 2.9683 3.2510 3.2656 3.6449 3.6513 3.8481 3.8613 4.0041 4.0180 4.0439 4.0546 4.2546 4.2570 4.4972 4.5069 4.6713 4.6884 5.0734 5.0876 5.4445 5.4493 7.7213 7.7262 8.1013 8.1074 8.8368 8.8461 9.1050 9.1126 9.3478 9.3548 9.4658 9.4713 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 0.2000-0.4326 ( 7840 PWs) bands (ev): -8.8214 -8.8214 -8.8212 -8.8212 -7.5790 -7.5790 -7.5783 -7.5783 -7.0888 -7.0888 -7.0876 -7.0876 -6.7097 -6.7097 -6.7084 -6.7084 -2.8558 -2.8558 -2.8550 -2.8550 -0.7864 -0.7864 -0.7819 -0.7819 0.2910 0.2910 0.2992 0.2992 0.7016 0.7016 0.7121 0.7121 1.8682 1.8682 1.8856 1.8856 2.2030 2.2030 2.2231 2.2231 2.5062 2.5062 2.5154 2.5154 2.8533 2.8533 2.8582 2.8582 3.7135 3.7135 3.7339 3.7339 4.1621 4.1621 4.1938 4.1938 4.6274 4.6274 4.6560 4.6560 5.2664 5.2664 5.2846 5.2846 7.9574 7.9574 7.9611 7.9611 8.6962 8.6962 8.7079 8.7079 9.6570 9.6570 9.6654 9.6654 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 0.4000-0.0000 ( 7865 PWs) bands (ev): -8.9338 -8.9337 -8.5101 -8.5101 -7.8458 -7.8453 -7.5308 -7.5303 -7.0537 -7.0523 -6.9734 -6.9723 -6.8157 -6.8154 -6.7960 -6.7956 -3.0150 -3.0143 -2.3633 -2.3620 -1.4569 -1.4550 -1.2366 -1.2351 0.3049 0.3142 0.5571 0.5665 0.7223 0.7323 0.7887 0.8031 1.5158 1.5242 1.5974 1.6170 1.9367 1.9612 2.3973 2.4023 2.7977 2.8112 2.8390 2.8431 3.5821 3.5840 3.6295 3.6324 4.0443 4.0577 4.1039 4.1213 4.3585 4.3607 4.4454 4.4533 4.6290 4.6359 4.8291 4.8587 5.0167 5.0387 5.1757 5.1809 7.5445 7.5484 7.9269 7.9310 8.4640 8.4740 8.7649 8.7754 9.3844 9.3944 9.5465 9.5495 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 0.4000 0.2163 ( 7848 PWs) bands (ev): -8.8393 -8.8393 -8.4918 -8.4916 -7.9043 -7.9039 -7.6352 -7.6349 -7.1112 -7.1105 -6.9525 -6.9522 -6.8450 -6.8445 -6.7861 -6.7860 -2.8741 -2.8735 -2.4322 -2.4309 -1.2306 -1.2285 -1.0774 -1.0761 0.3096 0.3186 0.4785 0.4886 0.7479 0.7574 0.8916 0.9025 1.6289 1.6479 1.6938 1.7055 2.0362 2.0541 2.4074 2.4123 2.5667 2.5768 2.8530 2.8623 3.2333 3.2436 3.3377 3.3462 3.7940 3.8142 3.9932 4.0106 4.0640 4.0654 4.3245 4.3296 4.6735 4.6906 4.7423 4.7504 4.9835 4.9949 5.0927 5.1012 7.7658 7.7705 8.0919 8.0961 8.5553 8.5621 8.8907 8.8970 9.5056 9.5095 9.6568 9.6608 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 0.4000-0.4326 ( 7820 PWs) bands (ev): -8.6145 -8.6145 -8.6143 -8.6143 -7.8548 -7.8548 -7.8544 -7.8544 -7.0290 -7.0290 -7.0280 -7.0280 -6.8386 -6.8386 -6.8375 -6.8375 -2.6019 -2.6019 -2.6015 -2.6015 -0.9783 -0.9783 -0.9763 -0.9763 0.4805 0.4805 0.4849 0.4849 0.7400 0.7400 0.7451 0.7451 1.9441 1.9441 1.9528 1.9528 2.2783 2.2783 2.2932 2.2932 2.5505 2.5505 2.5595 2.5595 2.7649 2.7649 2.7784 2.7784 3.7896 3.7896 3.8080 3.8080 3.9972 3.9972 4.0146 4.0146 4.6844 4.6844 4.6994 4.6994 5.0680 5.0680 5.0833 5.0833 8.2426 8.2426 8.2488 8.2488 8.4934 8.4934 8.5004 8.5004 9.7966 9.7966 9.8011 9.8011 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 = 0.4000 0.4000-0.0000 ( 7864 PWs) bands (ev): -8.6504 -8.6503 -8.3489 -8.3488 -8.0697 -8.0693 -7.7997 -7.7993 -7.1073 -7.1066 -7.0880 -7.0875 -6.8259 -6.8259 -6.8135 -6.8135 -2.5728 -2.5718 -2.1713 -2.1702 -1.8446 -1.8446 -1.6320 -1.6304 0.7991 0.8164 0.8567 0.8588 0.9803 0.9878 1.1676 1.1732 1.2007 1.2060 1.5546 1.5774 1.9678 1.9904 2.1643 2.1653 2.9610 2.9725 2.9970 3.0013 3.3424 3.3452 3.4571 3.4577 4.2781 4.2854 4.3545 4.3630 4.4564 4.4689 4.4856 4.4891 4.6039 4.6204 4.6239 4.6335 4.8715 4.8813 4.9722 4.9805 7.2044 7.2059 7.3341 7.3344 8.6294 8.6383 8.7627 8.7699 9.3107 9.3141 9.3822 9.3850 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 = 0.4000 0.4000 0.2163 ( 7852 PWs) bands (ev): -8.5671 -8.5671 -8.3115 -8.3112 -8.0555 -8.0547 -7.8307 -7.8304 -7.1818 -7.1811 -7.1111 -7.1103 -6.9241 -6.9234 -6.8776 -6.8773 -2.4027 -2.4018 -2.1341 -2.1328 -1.6199 -1.6191 -1.4787 -1.4772 0.6745 0.6838 0.8329 0.8412 0.9817 0.9914 1.1114 1.1207 1.4677 1.4759 1.5590 1.5787 2.0965 2.1199 2.2076 2.2179 2.7846 2.7922 2.9161 2.9225 3.1979 3.2029 3.2764 3.2769 3.7874 3.7950 3.9418 3.9457 4.0467 4.0581 4.2723 4.2784 4.6634 4.6684 4.7684 4.7730 4.8843 4.8901 4.9453 4.9530 7.5133 7.5152 7.6383 7.6407 8.5924 8.6005 8.7297 8.7359 9.6106 9.6118 9.7892 9.7939 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 = 0.4000 0.4000-0.4326 ( 7842 PWs) bands (ev): -8.3802 -8.3802 -8.3800 -8.3800 -7.9579 -7.9579 -7.9577 -7.9577 -7.1562 -7.1562 -7.1558 -7.1558 -7.0104 -7.0104 -7.0099 -7.0099 -2.1452 -2.1452 -2.1446 -2.1446 -1.3648 -1.3648 -1.3637 -1.3637 0.7408 0.7408 0.7428 0.7428 0.9099 0.9099 0.9124 0.9124 1.9251 1.9251 1.9276 1.9276 2.1383 2.1383 2.1406 2.1406 2.6352 2.6352 2.6421 2.6421 2.9204 2.9204 2.9267 2.9267 3.6519 3.6519 3.6574 3.6574 3.8525 3.8525 3.8586 3.8586 4.7018 4.7018 4.7096 4.7096 4.9728 4.9728 4.9815 4.9815 8.1504 8.1504 8.1581 8.1581 8.3240 8.3240 8.3312 8.3312 9.9010 9.9011 9.9036 9.9037 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 6.3126 ev ! total energy = -213.55273026 Ry Harris-Foulkes estimate = -213.55273026 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.40314647 Ry hartree contribution = 24.43002010 Ry xc contribution = -65.81651221 Ry ewald contribution = -183.56938462 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiS2.save init_run : 9.68s CPU 5.15s WALL ( 1 calls) electrons : 186.52s CPU 124.70s WALL ( 1 calls) Called by init_run: wfcinit : 8.45s CPU 4.46s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 149.34s CPU 105.24s WALL ( 9 calls) sum_band : 32.27s CPU 16.79s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.08s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.08s WALL ( 9 calls) newd : 4.97s CPU 2.55s WALL ( 9 calls) mix_rho : 0.12s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.17s WALL ( 342 calls) cegterg : 144.93s CPU 102.98s WALL ( 162 calls) Called by sum_band: sum_band:bec : 7.24s CPU 3.68s WALL ( 162 calls) addusdens : 0.54s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 106.66s CPU 68.45s WALL ( 713 calls) s_psi : 6.08s CPU 3.93s WALL ( 713 calls) g_psi : 0.04s CPU 0.03s WALL ( 533 calls) cdiaghg : 31.10s CPU 27.93s WALL ( 677 calls) cegterg:over : 3.20s CPU 2.97s WALL ( 533 calls) cegterg:upda : 2.06s CPU 1.41s WALL ( 533 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 162 calls) cdiaghg:chol : 1.29s CPU 1.09s WALL ( 677 calls) cdiaghg:inve : 0.83s CPU 0.82s WALL ( 677 calls) cdiaghg:para : 3.52s CPU 3.14s WALL ( 1354 calls) Called by h_psi: h_psi:vloc : 93.22s CPU 59.67s WALL ( 713 calls) h_psi:vnl : 13.38s CPU 8.73s WALL ( 713 calls) add_vuspsi : 7.24s CPU 4.61s WALL ( 713 calls) General routines calbec : 9.16s CPU 5.69s WALL ( 875 calls) fft : 0.66s CPU 0.37s WALL ( 273 calls) ffts : 0.13s CPU 0.07s WALL ( 72 calls) fftw : 112.50s CPU 69.67s WALL ( 168892 calls) interpolate : 0.26s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 99.14s CPU 61.98s WALL ( 169237 calls) PWSCF : 3m23.85s CPU 2m19.00s WALL This run was terminated on: 6:53:15 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=