Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 6:56 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), 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 33 21 5 2419 1205 169 Max 34 22 6 2428 1223 180 Sum 2411 1521 417 174379 87375 12701 bravais-lattice index = 14 lattice parameter (alat) = 8.2487 a.u. unit-cell volume = 1829.0448 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 8.248654 celldm(2)= 1.403436 celldm(3)= 2.322108 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 1.403436 0.000000 ) a(3) = ( 0.000000 0.000000 2.322108 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.712537 -0.000000 ) b(3) = ( 0.000000 0.000000 0.430643 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 F 7.00 18.99840 F( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7017182 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1610538 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7017182 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1610538 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7017182 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1610538 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7017182 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1610538 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1435478), wk = 0.0444444 k( 3) = ( 0.0000000 0.2375122 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2375122 0.1435478), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1435478), wk = 0.0888889 k( 7) = ( 0.2000000 0.2375122 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2375122 0.1435478), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1435478), wk = 0.0888889 k( 11) = ( 0.4000000 0.2375122 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2375122 0.1435478), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 174379 G-vectors FFT dimensions: ( 48, 72, 120) Smooth grid: 87375 G-vectors FFT dimensions: ( 40, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 344, 134) NL pseudopotentials 0.86 Mb ( 172, 328) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2428) G-vector shells 0.01 Mb ( 1224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 344, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99560, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.5 secs total energy = -985.16052183 Ry Harris-Foulkes estimate = -986.02647526 Ry estimated scf accuracy < 1.15179458 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.3 total cpu time spent up to now is 19.5 secs total energy = -985.32505697 Ry Harris-Foulkes estimate = -986.13552401 Ry estimated scf accuracy < 1.75914849 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.1 total cpu time spent up to now is 25.9 secs total energy = -985.70968730 Ry Harris-Foulkes estimate = -985.74307083 Ry estimated scf accuracy < 0.07494213 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 2.3 total cpu time spent up to now is 32.4 secs total energy = -985.72432040 Ry Harris-Foulkes estimate = -985.72526906 Ry estimated scf accuracy < 0.00383708 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 6.0 total cpu time spent up to now is 41.5 secs total energy = -985.72497388 Ry Harris-Foulkes estimate = -985.72513288 Ry estimated scf accuracy < 0.00035904 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 2.1 total cpu time spent up to now is 47.7 secs total energy = -985.72503289 Ry Harris-Foulkes estimate = -985.72504201 Ry estimated scf accuracy < 0.00002585 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.4 total cpu time spent up to now is 55.0 secs total energy = -985.72504012 Ry Harris-Foulkes estimate = -985.72504014 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.2 total cpu time spent up to now is 62.3 secs total energy = -985.72504055 Ry Harris-Foulkes estimate = -985.72504058 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10903 PWs) bands (ev): -18.8176 -18.8176 -18.8168 -18.8168 -18.2873 -18.2873 -18.2871 -18.2871 -16.4815 -16.4815 -16.4813 -16.4813 -16.4454 -16.4454 -16.4445 -16.4445 -16.3808 -16.3808 -16.3789 -16.3789 -16.3117 -16.3117 -16.3113 -16.3113 -15.4645 -15.4645 -15.4644 -15.4644 -15.4254 -15.4254 -15.4235 -15.4235 -15.3995 -15.3995 -15.3985 -15.3985 -15.3938 -15.3938 -15.3921 -15.3921 -15.3431 -15.3431 -15.3402 -15.3402 -15.2199 -15.2199 -15.2194 -15.2194 -9.6445 -9.6445 -9.5236 -9.5236 -9.3810 -9.3810 -9.2589 -9.2589 -2.7247 -2.7247 -2.4498 -2.4498 -1.5025 -1.5025 -1.4735 -1.4735 -0.7501 -0.7501 -0.6798 -0.6798 -0.4747 -0.4747 -0.2061 -0.2061 0.0143 0.0143 0.0885 0.0885 0.6229 0.6229 0.6341 0.6341 0.7915 0.7915 0.9417 0.9417 1.2276 1.2276 1.5449 1.5449 1.7040 1.7040 1.9426 1.9426 2.4431 2.4431 2.5507 2.5507 2.6405 2.6405 2.6802 2.6802 2.8496 2.8496 3.0473 3.0473 3.1158 3.1158 3.7845 3.7845 4.0379 4.0379 4.2321 4.2321 8.1395 8.1395 8.6009 8.6009 8.9836 8.9836 9.3858 9.3858 9.4117 9.4117 9.7905 9.7905 9.8002 9.8002 10.0054 10.0054 10.1281 10.1281 10.2429 10.2429 10.2517 10.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1435 ( 10903 PWs) bands (ev): -18.8174 -18.8174 -18.8170 -18.8170 -18.2872 -18.2872 -18.2872 -18.2872 -16.4814 -16.4814 -16.4814 -16.4814 -16.4452 -16.4452 -16.4447 -16.4447 -16.3803 -16.3803 -16.3794 -16.3794 -16.3116 -16.3116 -16.3114 -16.3114 -15.4644 -15.4644 -15.4644 -15.4644 -15.4249 -15.4249 -15.4240 -15.4240 -15.3992 -15.3992 -15.3987 -15.3987 -15.3934 -15.3934 -15.3925 -15.3925 -15.3424 -15.3424 -15.3409 -15.3409 -15.2198 -15.2198 -15.2195 -15.2195 -9.6232 -9.6232 -9.5675 -9.5675 -9.3367 -9.3367 -9.2804 -9.2804 -2.6627 -2.6627 -2.5259 -2.5259 -1.4953 -1.4953 -1.4808 -1.4808 -0.7306 -0.7306 -0.6974 -0.6974 -0.3786 -0.3786 -0.2292 -0.2292 -0.0040 -0.0040 0.0296 0.0296 0.6253 0.6253 0.6310 0.6310 0.7897 0.7897 0.8801 0.8801 1.2605 1.2605 1.3651 1.3651 1.9241 1.9241 1.9748 1.9748 2.4763 2.4763 2.5663 2.5663 2.6807 2.6807 2.8783 2.8783 2.9407 2.9407 2.9533 2.9533 3.0246 3.0246 3.5009 3.5009 4.0872 4.0872 4.1807 4.1807 8.4081 8.4081 8.7242 8.7242 9.0048 9.0048 9.2771 9.2771 9.4777 9.4777 9.6098 9.6098 9.7789 9.7789 9.8461 9.8461 10.0522 10.0522 10.0955 10.0955 10.3460 10.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375-0.0000 ( 10958 PWs) bands (ev): -18.8168 -18.8168 -18.8164 -18.8164 -18.2871 -18.2871 -18.2871 -18.2871 -16.4809 -16.4809 -16.4808 -16.4808 -16.4449 -16.4449 -16.4444 -16.4444 -16.3805 -16.3805 -16.3795 -16.3795 -16.3122 -16.3122 -16.3119 -16.3119 -15.4639 -15.4639 -15.4638 -15.4638 -15.4247 -15.4247 -15.4238 -15.4238 -15.3984 -15.3984 -15.3980 -15.3980 -15.3928 -15.3928 -15.3921 -15.3921 -15.3440 -15.3440 -15.3425 -15.3425 -15.2201 -15.2201 -15.2199 -15.2199 -9.6425 -9.6425 -9.5835 -9.5835 -9.3393 -9.3393 -9.2773 -9.2773 -2.5230 -2.5230 -2.3117 -2.3117 -1.4681 -1.4681 -1.4534 -1.4534 -0.9746 -0.9746 -0.7554 -0.7554 -0.4806 -0.4806 -0.2165 -0.2165 -0.1160 -0.1160 -0.0819 -0.0819 0.5677 0.5677 0.5722 0.5722 0.8168 0.8168 0.9398 0.9398 1.3070 1.3070 1.5183 1.5183 1.9533 1.9533 1.9692 1.9692 2.5086 2.5086 2.6055 2.6055 2.6789 2.6789 2.7034 2.7034 2.9096 2.9096 3.0106 3.0106 3.3434 3.3434 3.6651 3.6651 4.0722 4.0722 4.1727 4.1727 7.9010 7.9010 7.9840 7.9840 8.2896 8.2896 8.8328 8.8328 9.5404 9.5404 9.7156 9.7156 9.9369 9.9369 10.2276 10.2276 10.2347 10.2347 10.3368 10.3368 10.5667 10.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375 0.1435 ( 10914 PWs) bands (ev): -18.8167 -18.8167 -18.8165 -18.8165 -18.2871 -18.2871 -18.2871 -18.2871 -16.4808 -16.4808 -16.4808 -16.4808 -16.4448 -16.4448 -16.4445 -16.4445 -16.3802 -16.3802 -16.3797 -16.3797 -16.3121 -16.3121 -16.3120 -16.3120 -15.4638 -15.4638 -15.4638 -15.4638 -15.4244 -15.4244 -15.4240 -15.4240 -15.3983 -15.3983 -15.3980 -15.3980 -15.3927 -15.3927 -15.3923 -15.3923 -15.3436 -15.3436 -15.3429 -15.3429 -15.2201 -15.2201 -15.2199 -15.2199 -9.6302 -9.6302 -9.6013 -9.6013 -9.3208 -9.3208 -9.2903 -9.2903 -2.4702 -2.4702 -2.3638 -2.3638 -1.4644 -1.4644 -1.4571 -1.4571 -0.9251 -0.9251 -0.8106 -0.8106 -0.4484 -0.4484 -0.3375 -0.3375 -0.0789 -0.0789 -0.0702 -0.0702 0.5686 0.5686 0.5709 0.5709 0.8603 0.8603 0.9240 0.9240 1.2911 1.2911 1.3739 1.3739 2.0856 2.0856 2.2005 2.2005 2.5300 2.5300 2.5800 2.5800 2.6403 2.6403 2.7343 2.7343 2.9436 2.9436 2.9910 2.9910 3.3717 3.3717 3.6509 3.6509 3.8821 3.8821 4.0405 4.0405 8.0208 8.0208 8.0597 8.0597 8.5796 8.5796 8.9095 8.9095 9.5186 9.5186 9.6900 9.6900 9.7556 9.7556 9.8510 9.8510 10.0933 10.0933 10.3260 10.3260 10.6439 10.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 10891 PWs) bands (ev): -18.7589 -18.7589 -18.7582 -18.7582 -18.3276 -18.3276 -18.3274 -18.3274 -16.4781 -16.4781 -16.4778 -16.4778 -16.4468 -16.4468 -16.4462 -16.4462 -16.3843 -16.3843 -16.3827 -16.3827 -16.3143 -16.3143 -16.3136 -16.3136 -15.4599 -15.4599 -15.4598 -15.4598 -15.4274 -15.4274 -15.4264 -15.4264 -15.3988 -15.3988 -15.3980 -15.3980 -15.3920 -15.3920 -15.3910 -15.3910 -15.3409 -15.3409 -15.3390 -15.3390 -15.2354 -15.2354 -15.2349 -15.2349 -9.6046 -9.6046 -9.4876 -9.4876 -9.3908 -9.3908 -9.2745 -9.2745 -2.9783 -2.9783 -2.7561 -2.7561 -1.4801 -1.4801 -1.4464 -1.4464 -0.8665 -0.8665 -0.8267 -0.8267 -0.3562 -0.3562 -0.0719 -0.0719 -0.0445 -0.0445 0.0903 0.0903 0.7173 0.7173 0.8457 0.8457 0.9750 0.9750 1.1266 1.1266 1.2443 1.2443 1.3401 1.3401 1.6246 1.6246 2.0011 2.0011 2.3528 2.3528 2.3928 2.3928 2.7565 2.7565 2.7905 2.7905 2.8968 2.8968 3.0848 3.0848 3.2340 3.2340 3.8210 3.8210 3.8665 3.8665 4.2415 4.2415 7.8068 7.8068 8.3887 8.3887 8.5227 8.5227 8.9109 8.9109 9.2691 9.2691 9.6450 9.6450 9.7914 9.7914 9.8136 9.8136 10.2374 10.2374 10.3990 10.3990 10.6625 10.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1435 ( 10914 PWs) bands (ev): -18.7587 -18.7587 -18.7584 -18.7584 -18.3276 -18.3276 -18.3275 -18.3275 -16.4781 -16.4781 -16.4779 -16.4779 -16.4467 -16.4467 -16.4464 -16.4464 -16.3839 -16.3839 -16.3831 -16.3831 -16.3142 -16.3142 -16.3138 -16.3138 -15.4600 -15.4600 -15.4597 -15.4597 -15.4273 -15.4273 -15.4265 -15.4265 -15.3987 -15.3987 -15.3980 -15.3980 -15.3920 -15.3920 -15.3910 -15.3910 -15.3405 -15.3405 -15.3394 -15.3394 -15.2353 -15.2353 -15.2350 -15.2350 -9.5849 -9.5849 -9.5326 -9.5326 -9.3460 -9.3460 -9.2940 -9.2940 -2.9252 -2.9252 -2.8141 -2.8141 -1.4734 -1.4734 -1.4566 -1.4566 -0.8624 -0.8624 -0.8412 -0.8412 -0.2794 -0.2794 -0.1413 -0.1413 0.0008 0.0008 0.0605 0.0605 0.7276 0.7276 0.7932 0.7932 1.0096 1.0096 1.1197 1.1197 1.1601 1.1601 1.2090 1.2090 1.9102 1.9102 2.0131 2.0131 2.4326 2.4326 2.5264 2.5264 2.6252 2.6252 2.8090 2.8090 2.8511 2.8511 3.0022 3.0022 3.3107 3.3107 3.6033 3.6033 3.9646 3.9646 4.1770 4.1770 8.0380 8.0380 8.3906 8.3906 8.7609 8.7609 9.0013 9.0013 9.0899 9.0899 9.3603 9.3603 9.5444 9.5444 9.7637 9.7637 10.1385 10.1385 10.5179 10.5179 10.6356 10.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375-0.0000 ( 10941 PWs) bands (ev): -18.7583 -18.7583 -18.7579 -18.7579 -18.3274 -18.3274 -18.3273 -18.3273 -16.4776 -16.4776 -16.4774 -16.4774 -16.4467 -16.4467 -16.4463 -16.4463 -16.3841 -16.3841 -16.3833 -16.3833 -16.3144 -16.3144 -16.3139 -16.3139 -15.4590 -15.4590 -15.4589 -15.4589 -15.4278 -15.4278 -15.4270 -15.4270 -15.3984 -15.3984 -15.3978 -15.3978 -15.3922 -15.3922 -15.3916 -15.3916 -15.3405 -15.3405 -15.3395 -15.3395 -15.2352 -15.2352 -15.2348 -15.2348 -9.6007 -9.6007 -9.5435 -9.5435 -9.3531 -9.3531 -9.2941 -9.2941 -2.8097 -2.8097 -2.6558 -2.6558 -1.5945 -1.5945 -1.5412 -1.5412 -0.8498 -0.8498 -0.8392 -0.8392 -0.3743 -0.3743 -0.1263 -0.1263 -0.0059 -0.0059 0.0171 0.0171 0.7352 0.7352 0.8618 0.8618 1.0719 1.0719 1.1185 1.1185 1.2832 1.2832 1.4263 1.4263 1.7512 1.7512 1.8894 1.8894 2.2230 2.2230 2.3876 2.3876 2.7006 2.7006 2.7302 2.7302 2.8763 2.8763 2.9287 2.9287 3.5617 3.5617 3.6959 3.6959 3.9510 3.9510 4.1083 4.1083 8.1239 8.1239 8.2372 8.2372 8.4263 8.4263 8.7013 8.7013 9.1871 9.1871 9.3933 9.3933 9.8421 9.8421 9.8607 9.8607 10.3358 10.3358 10.5505 10.5505 10.6231 10.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375 0.1435 ( 10923 PWs) bands (ev): -18.7582 -18.7582 -18.7580 -18.7580 -18.3274 -18.3274 -18.3274 -18.3274 -16.4776 -16.4776 -16.4774 -16.4774 -16.4466 -16.4466 -16.4464 -16.4464 -16.3839 -16.3839 -16.3835 -16.3835 -16.3143 -16.3143 -16.3140 -16.3140 -15.4590 -15.4590 -15.4589 -15.4589 -15.4276 -15.4276 -15.4271 -15.4271 -15.3983 -15.3983 -15.3979 -15.3979 -15.3921 -15.3921 -15.3917 -15.3917 -15.3403 -15.3403 -15.3397 -15.3397 -15.2351 -15.2351 -15.2349 -15.2349 -9.5890 -9.5890 -9.5611 -9.5611 -9.3351 -9.3351 -9.3063 -9.3063 -2.7696 -2.7696 -2.6922 -2.6922 -1.5845 -1.5845 -1.5573 -1.5573 -0.8493 -0.8493 -0.8430 -0.8430 -0.3333 -0.3333 -0.2146 -0.2146 0.0137 0.0137 0.0197 0.0197 0.7692 0.7692 0.8340 0.8340 1.0936 1.0936 1.1275 1.1275 1.2246 1.2246 1.2720 1.2720 1.9983 1.9983 2.0762 2.0762 2.2029 2.2029 2.3553 2.3553 2.6636 2.6636 2.7548 2.7548 2.8345 2.8345 2.8944 2.8944 3.5666 3.5666 3.6421 3.6421 3.9226 3.9226 4.0335 4.0335 8.2064 8.2064 8.2957 8.2957 8.6691 8.6691 8.7778 8.7778 9.1062 9.1062 9.3110 9.3110 9.7507 9.7507 9.8658 9.8658 10.0952 10.0952 10.2855 10.2855 10.7180 10.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 10922 PWs) bands (ev): -18.6117 -18.6117 -18.6113 -18.6113 -18.4456 -18.4456 -18.4453 -18.4453 -16.4660 -16.4660 -16.4653 -16.4653 -16.4533 -16.4533 -16.4526 -16.4526 -16.3732 -16.3732 -16.3721 -16.3721 -16.3391 -16.3391 -16.3381 -16.3381 -15.4469 -15.4469 -15.4465 -15.4465 -15.4345 -15.4345 -15.4340 -15.4340 -15.3958 -15.3958 -15.3946 -15.3946 -15.3920 -15.3920 -15.3910 -15.3910 -15.3215 -15.3215 -15.3211 -15.3211 -15.2772 -15.2772 -15.2767 -15.2767 -9.5141 -9.5141 -9.4322 -9.4322 -9.4048 -9.4048 -9.3240 -9.3240 -2.9970 -2.9970 -2.8351 -2.8351 -2.4543 -2.4543 -2.3803 -2.3803 -0.0859 -0.0859 -0.0743 -0.0743 -0.0050 -0.0050 0.0249 0.0249 0.1731 0.1731 0.3159 0.3159 0.5166 0.5166 0.5956 0.5956 0.8576 0.8576 1.0774 1.0774 1.2970 1.2970 1.3440 1.3440 1.7555 1.7555 2.0969 2.0969 2.1567 2.1567 2.3065 2.3065 2.7020 2.7020 2.7736 2.7736 2.8692 2.8692 2.9863 2.9863 3.5544 3.5544 3.7746 3.7746 3.9044 3.9044 4.1707 4.1707 7.5391 7.5391 7.8261 7.8261 8.1304 8.1304 8.3117 8.3117 9.0244 9.0244 9.1583 9.1583 9.7181 9.7181 9.7962 9.7962 10.3578 10.3578 10.5357 10.5357 10.9415 10.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1435 ( 10913 PWs) bands (ev): -18.6116 -18.6116 -18.6114 -18.6114 -18.4455 -18.4455 -18.4454 -18.4454 -16.4659 -16.4659 -16.4655 -16.4655 -16.4531 -16.4531 -16.4528 -16.4528 -16.3729 -16.3729 -16.3724 -16.3724 -16.3388 -16.3388 -16.3384 -16.3384 -15.4468 -15.4468 -15.4466 -15.4466 -15.4344 -15.4344 -15.4340 -15.4340 -15.3956 -15.3956 -15.3948 -15.3948 -15.3919 -15.3919 -15.3911 -15.3911 -15.3217 -15.3217 -15.3209 -15.3209 -15.2772 -15.2772 -15.2767 -15.2767 -9.5017 -9.5017 -9.4678 -9.4678 -9.3694 -9.3694 -9.3362 -9.3362 -2.9570 -2.9570 -2.8760 -2.8760 -2.4353 -2.4353 -2.3984 -2.3984 -0.1267 -0.1267 -0.1134 -0.1134 0.0572 0.0572 0.0757 0.0757 0.2079 0.2079 0.2849 0.2849 0.5142 0.5142 0.5524 0.5524 0.8576 0.8576 0.9318 0.9318 1.3013 1.3013 1.3165 1.3165 1.9834 1.9834 2.0921 2.0921 2.3321 2.3321 2.3886 2.3886 2.6158 2.6158 2.6468 2.6468 2.9424 2.9424 2.9884 2.9884 3.4374 3.4374 3.5801 3.5801 4.0213 4.0213 4.1301 4.1301 7.6772 7.6772 7.9045 7.9045 8.3848 8.3848 8.5923 8.5923 8.7554 8.7554 8.8912 8.8912 9.3344 9.3344 9.5528 9.5528 10.4331 10.4331 10.7034 10.7034 10.9514 10.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375-0.0000 ( 10924 PWs) bands (ev): -18.6113 -18.6113 -18.6110 -18.6110 -18.4453 -18.4453 -18.4451 -18.4451 -16.4661 -16.4661 -16.4655 -16.4655 -16.4536 -16.4536 -16.4531 -16.4531 -16.3729 -16.3729 -16.3722 -16.3722 -16.3387 -16.3387 -16.3380 -16.3380 -15.4466 -15.4466 -15.4461 -15.4461 -15.4355 -15.4355 -15.4346 -15.4346 -15.3962 -15.3962 -15.3956 -15.3956 -15.3931 -15.3931 -15.3923 -15.3923 -15.3196 -15.3196 -15.3192 -15.3192 -15.2758 -15.2758 -15.2752 -15.2752 -9.5021 -9.5021 -9.4482 -9.4482 -9.4061 -9.4061 -9.3518 -9.3518 -2.8929 -2.8929 -2.7927 -2.7927 -2.4461 -2.4461 -2.4112 -2.4112 -0.1722 -0.1722 -0.0532 -0.0532 -0.0255 -0.0255 0.0757 0.0757 0.3109 0.3109 0.3739 0.3739 0.4636 0.4636 0.6687 0.6687 1.0127 1.0127 1.1031 1.1031 1.2596 1.2596 1.2772 1.2772 1.7953 1.7953 1.9318 1.9318 1.9700 1.9700 2.1387 2.1387 2.6316 2.6316 2.7356 2.7356 2.8133 2.8133 2.8547 2.8547 3.6656 3.6656 3.7711 3.7711 3.8504 3.8504 3.9943 3.9943 8.1409 8.1409 8.2634 8.2634 8.5404 8.5404 8.6817 8.6817 9.1765 9.1765 9.3593 9.3593 9.4147 9.4147 9.8568 9.8568 10.4290 10.4290 10.5082 10.5082 10.6668 10.6668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375 0.1435 ( 10924 PWs) bands (ev): -18.6112 -18.6112 -18.6111 -18.6111 -18.4452 -18.4452 -18.4452 -18.4452 -16.4659 -16.4659 -16.4656 -16.4656 -16.4535 -16.4535 -16.4532 -16.4532 -16.3727 -16.3727 -16.3724 -16.3724 -16.3385 -16.3385 -16.3382 -16.3382 -15.4465 -15.4465 -15.4462 -15.4462 -15.4352 -15.4352 -15.4348 -15.4348 -15.3961 -15.3961 -15.3958 -15.3958 -15.3929 -15.3929 -15.3925 -15.3925 -15.3197 -15.3197 -15.3192 -15.3192 -15.2757 -15.2757 -15.2753 -15.2753 -9.4931 -9.4931 -9.4690 -9.4690 -9.3852 -9.3852 -9.3610 -9.3610 -2.8664 -2.8664 -2.8162 -2.8162 -2.4382 -2.4382 -2.4208 -2.4208 -0.1454 -0.1454 -0.0874 -0.0874 -0.0062 -0.0062 0.0537 0.0537 0.3241 0.3241 0.3568 0.3568 0.5154 0.5154 0.6212 0.6212 0.9966 0.9966 1.0265 1.0265 1.2384 1.2384 1.2502 1.2502 1.9564 1.9564 1.9886 1.9886 2.0590 2.0590 2.1588 2.1588 2.6093 2.6093 2.6567 2.6567 2.8041 2.8041 2.8165 2.8165 3.6530 3.6530 3.6752 3.6752 3.9260 3.9260 3.9725 3.9725 8.2736 8.2736 8.3589 8.3589 8.6116 8.6116 8.8062 8.8062 9.0603 9.0603 9.1714 9.1714 9.4237 9.4237 9.6852 9.6852 10.2934 10.2934 10.4290 10.4290 10.6732 10.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2507 ev ! total energy = -985.72504061 Ry Harris-Foulkes estimate = -985.72504061 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -480.07177489 Ry hartree contribution = 304.31954301 Ry xc contribution = -274.01001890 Ry ewald contribution = -535.96278984 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SnClF.save init_run : 2.32s CPU 2.47s WALL ( 1 calls) electrons : 62.87s CPU 63.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 53.25s CPU 53.76s WALL ( 9 calls) sum_band : 8.31s CPU 8.44s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.28s CPU 1.31s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 228 calls) cegterg : 51.62s CPU 52.10s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.10s WALL ( 108 calls) addusdens : 0.66s CPU 0.66s WALL ( 9 calls) Called by *egterg: h_psi : 33.16s CPU 33.56s WALL ( 425 calls) s_psi : 3.46s CPU 3.45s WALL ( 425 calls) g_psi : 0.04s CPU 0.05s WALL ( 305 calls) cdiaghg : 11.18s CPU 11.17s WALL ( 413 calls) cegterg:over : 2.28s CPU 2.30s WALL ( 305 calls) cegterg:upda : 1.36s CPU 1.36s WALL ( 305 calls) cegterg:last : 0.59s CPU 0.63s WALL ( 108 calls) cdiaghg:chol : 0.56s CPU 0.53s WALL ( 413 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 413 calls) cdiaghg:para : 0.77s CPU 0.78s WALL ( 826 calls) Called by h_psi: h_psi:vloc : 27.25s CPU 27.69s WALL ( 425 calls) h_psi:vnl : 5.82s CPU 5.81s WALL ( 425 calls) add_vuspsi : 3.07s CPU 3.06s WALL ( 425 calls) General routines calbec : 3.77s CPU 3.78s WALL ( 533 calls) fft : 0.14s CPU 0.15s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 31.26s CPU 31.66s WALL ( 180940 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 19.32s CPU 19.42s WALL ( 181310 calls) PWSCF : 1m10.86s CPU 1m14.19s WALL This run was terminated on: 10: 8:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=