Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:11:36 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 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 43 35 9 2429 1798 253 Max 44 36 10 2436 1826 262 Sum 3119 2561 691 175019 130361 18433 bravais-lattice index = 14 lattice parameter (alat) = 11.4884 a.u. unit-cell volume = 3091.3357 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 11.488400 celldm(2)= 1.322910 celldm(3)= 1.541122 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 1.322910 0.000000 ) a(3) = ( 0.000000 0.000000 1.541122 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.755909 -0.000000 ) b(3) = ( 0.000000 0.000000 0.648878 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -0.7705612 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7705612 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 16 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 0.2162926), wk = 0.0444444 k( 3) = ( 0.0000000 0.2519697 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2519697 0.2162926), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2162926), wk = 0.0888889 k( 7) = ( 0.2000000 0.2519697 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.2519697 0.2162926), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2162926), wk = 0.0888889 k( 11) = ( 0.4000000 0.2519697 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.2519697 0.2162926), wk = 0.0888889 k( 13) = ( -0.2000000 0.2519697 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.2519697 -0.2162926), wk = 0.0888889 k( 15) = ( -0.4000000 0.2519697 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.2519697 -0.2162926), wk = 0.0888889 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 = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 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 = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 175019 G-vectors FFT dimensions: ( 60, 75, 90) Smooth grid: 130361 G-vectors FFT dimensions: ( 50, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 474, 124) NL pseudopotentials 1.97 Mb ( 237, 544) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 474, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 2.06 Mb ( 544, 2, 124) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.99928, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 56.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -472.12206714 Ry Harris-Foulkes estimate = -472.32234472 Ry estimated scf accuracy < 0.37016638 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.4 total cpu time spent up to now is 55.5 secs total energy = -472.16650144 Ry Harris-Foulkes estimate = -472.27169365 Ry estimated scf accuracy < 0.18865095 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.8 total cpu time spent up to now is 70.9 secs total energy = -472.21648846 Ry Harris-Foulkes estimate = -472.22416008 Ry estimated scf accuracy < 0.01739770 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 7.5 total cpu time spent up to now is 92.2 secs total energy = -472.22014877 Ry Harris-Foulkes estimate = -472.22026637 Ry estimated scf accuracy < 0.00039694 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 4.8 total cpu time spent up to now is 110.1 secs total energy = -472.22026197 Ry Harris-Foulkes estimate = -472.22026899 Ry estimated scf accuracy < 0.00002221 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 125.4 secs total energy = -472.22026790 Ry Harris-Foulkes estimate = -472.22026925 Ry estimated scf accuracy < 0.00000307 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 2.6 total cpu time spent up to now is 139.3 secs total energy = -472.22026877 Ry Harris-Foulkes estimate = -472.22026882 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.4 total cpu time spent up to now is 154.1 secs total energy = -472.22026885 Ry Harris-Foulkes estimate = -472.22026885 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.5 total cpu time spent up to now is 170.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16323 PWs) bands (ev): -15.3078 -15.3078 -15.1589 -15.1589 -15.1566 -15.1566 -15.1298 -15.1298 -13.6106 -13.6106 -13.5731 -13.5731 -13.5225 -13.5225 -13.5081 -13.5081 -13.4756 -13.4756 -13.4496 -13.4496 -13.4460 -13.4460 -13.4209 -13.4209 -7.8734 -7.8734 -7.6645 -7.6645 -7.6509 -7.6509 -7.4346 -7.4346 -4.1083 -4.1083 -3.9692 -3.9692 -3.8480 -3.8480 -3.7906 -3.7906 -3.7284 -3.7284 -3.6938 -3.6938 -3.6824 -3.6824 -3.6607 -3.6607 -3.0896 -3.0896 -2.6818 -2.6818 -2.5342 -2.5342 -2.2245 -2.2245 -1.8911 -1.8911 -1.7676 -1.7676 -1.6544 -1.6544 -1.6086 -1.6086 -1.4282 -1.4282 -1.3051 -1.3051 -1.2939 -1.2939 -1.0177 -1.0177 -0.8238 -0.8238 -0.6164 -0.6164 -0.5670 -0.5670 -0.4741 -0.4741 -0.4618 -0.4618 -0.4157 -0.4157 -0.3592 -0.3592 -0.3352 -0.3352 -0.2352 -0.2352 -0.1440 -0.1440 -0.0260 -0.0260 0.0262 0.0262 0.2740 0.2740 0.4872 0.4872 0.9501 0.9501 1.1602 1.1602 5.0308 5.0308 5.3873 5.3873 5.4431 5.4431 5.4650 5.4650 5.4668 5.4668 5.6100 5.6100 5.6940 5.6940 5.7865 5.7866 5.8267 5.8267 5.8672 5.8672 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 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 0.2163 ( 16332 PWs) bands (ev): -15.2735 -15.2735 -15.1993 -15.1993 -15.1498 -15.1498 -15.1365 -15.1365 -13.5749 -13.5749 -13.5400 -13.5400 -13.5227 -13.5227 -13.5167 -13.5167 -13.5107 -13.5107 -13.4734 -13.4734 -13.4374 -13.4374 -13.4243 -13.4243 -7.8195 -7.8195 -7.7084 -7.7084 -7.6113 -7.6113 -7.4966 -7.4966 -4.0309 -4.0309 -3.9455 -3.9455 -3.8717 -3.8717 -3.8522 -3.8522 -3.7809 -3.7809 -3.7434 -3.7434 -3.6316 -3.6316 -3.6040 -3.6040 -3.0231 -3.0231 -2.8300 -2.8300 -2.4810 -2.4810 -2.3377 -2.3377 -1.7912 -1.7912 -1.6501 -1.6501 -1.6238 -1.6238 -1.5475 -1.5475 -1.4436 -1.4436 -1.4296 -1.4296 -1.2249 -1.2249 -1.0861 -1.0861 -0.7107 -0.7107 -0.6090 -0.6090 -0.5705 -0.5705 -0.5160 -0.5160 -0.4555 -0.4555 -0.4528 -0.4528 -0.4166 -0.4166 -0.3001 -0.3001 -0.2256 -0.2256 -0.1574 -0.1574 -0.1446 -0.1446 -0.0707 -0.0707 0.3838 0.3838 0.4671 0.4671 1.0457 1.0457 1.1508 1.1508 5.2105 5.2105 5.2240 5.2240 5.2938 5.2938 5.3644 5.3644 5.4682 5.4682 5.5597 5.5597 5.7402 5.7402 5.8304 5.8304 5.8533 5.8533 5.9620 5.9622 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 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 0.2520-0.0000 ( 16297 PWs) bands (ev): -15.2767 -15.2767 -15.2062 -15.2062 -15.1458 -15.1458 -15.1261 -15.1261 -13.5873 -13.5873 -13.5605 -13.5605 -13.5369 -13.5369 -13.5351 -13.5351 -13.4689 -13.4689 -13.4558 -13.4558 -13.4379 -13.4379 -13.4245 -13.4245 -7.8197 -7.8197 -7.7152 -7.7152 -7.5973 -7.5973 -7.4892 -7.4892 -4.0749 -4.0749 -3.9540 -3.9540 -3.9295 -3.9295 -3.8446 -3.8446 -3.7032 -3.7032 -3.6763 -3.6763 -3.6744 -3.6744 -3.6616 -3.6616 -2.9339 -2.9339 -2.6514 -2.6514 -2.5641 -2.5641 -2.3282 -2.3282 -1.8193 -1.8193 -1.7015 -1.7015 -1.6925 -1.6925 -1.5311 -1.5311 -1.5276 -1.5276 -1.3708 -1.3708 -1.1910 -1.1910 -1.0576 -1.0576 -0.8591 -0.8591 -0.7292 -0.7292 -0.5850 -0.5850 -0.5257 -0.5257 -0.4982 -0.4982 -0.4538 -0.4538 -0.3515 -0.3515 -0.3289 -0.3289 -0.2303 -0.2303 -0.1201 -0.1201 -0.0439 -0.0439 -0.0191 -0.0191 0.4930 0.4930 0.6714 0.6714 0.8077 0.8077 0.9998 0.9998 5.0560 5.0560 5.1643 5.1643 5.4280 5.4280 5.4357 5.4357 5.4404 5.4404 5.5354 5.5354 5.7956 5.7957 5.8670 5.8670 5.9078 5.9078 5.9595 5.9595 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 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 0.2520 0.2163 ( 16299 PWs) bands (ev): -15.2462 -15.2462 -15.1870 -15.1870 -15.1810 -15.1810 -15.1470 -15.1470 -13.5612 -13.5612 -13.5353 -13.5353 -13.5352 -13.5352 -13.5229 -13.5229 -13.4924 -13.4924 -13.4608 -13.4608 -13.4568 -13.4568 -13.4356 -13.4356 -7.7664 -7.7664 -7.6622 -7.6622 -7.6553 -7.6553 -7.5494 -7.5494 -4.0147 -4.0147 -3.9395 -3.9395 -3.9169 -3.9169 -3.8635 -3.8635 -3.7606 -3.7606 -3.6969 -3.6969 -3.6882 -3.6882 -3.6257 -3.6257 -2.8754 -2.8754 -2.7006 -2.7006 -2.5987 -2.5987 -2.4477 -2.4477 -1.7199 -1.7199 -1.6325 -1.6325 -1.5932 -1.5932 -1.5248 -1.5248 -1.5048 -1.5048 -1.3249 -1.3249 -1.3091 -1.3091 -1.1498 -1.1498 -0.6957 -0.6957 -0.6044 -0.6044 -0.5861 -0.5861 -0.5570 -0.5570 -0.5155 -0.5155 -0.5060 -0.5060 -0.3819 -0.3819 -0.3135 -0.3135 -0.2463 -0.2463 -0.2012 -0.2012 -0.1427 -0.1427 -0.1006 -0.1006 0.5685 0.5685 0.6478 0.6478 0.8883 0.8883 0.9791 0.9791 5.1568 5.1568 5.1752 5.1752 5.3217 5.3217 5.3497 5.3497 5.5219 5.5219 5.6028 5.6028 5.7057 5.7057 5.7292 5.7292 5.9268 5.9268 6.1000 6.1008 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 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 ( 16279 PWs) bands (ev): -15.2835 -15.2835 -15.1583 -15.1583 -15.1519 -15.1519 -15.1276 -15.1276 -13.5950 -13.5950 -13.5913 -13.5913 -13.5213 -13.5213 -13.4997 -13.4997 -13.4899 -13.4899 -13.4828 -13.4828 -13.4617 -13.4617 -13.4289 -13.4289 -7.8534 -7.8534 -7.6032 -7.6032 -7.5985 -7.5985 -7.4859 -7.4859 -4.0790 -4.0790 -3.9960 -3.9960 -3.8441 -3.8441 -3.7829 -3.7829 -3.7789 -3.7789 -3.7652 -3.7652 -3.6956 -3.6956 -3.6791 -3.6791 -3.0761 -3.0761 -2.7731 -2.7731 -2.4800 -2.4800 -2.2233 -2.2233 -1.8389 -1.8389 -1.6979 -1.6979 -1.5886 -1.5886 -1.4727 -1.4727 -1.3978 -1.3978 -1.3704 -1.3704 -1.2818 -1.2818 -1.0392 -1.0392 -0.9528 -0.9528 -0.5807 -0.5807 -0.5720 -0.5720 -0.5025 -0.5025 -0.4601 -0.4601 -0.4055 -0.4055 -0.3808 -0.3808 -0.3114 -0.3114 -0.2350 -0.2350 -0.0927 -0.0927 -0.0478 -0.0478 0.0034 0.0034 0.3673 0.3673 0.5189 0.5189 0.8966 0.8966 1.0639 1.0639 5.0623 5.0623 5.1463 5.1463 5.3180 5.3180 5.3690 5.3690 5.5233 5.5233 5.6272 5.6272 5.6813 5.6813 5.8022 5.8022 5.8255 5.8255 5.8906 5.8906 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 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 0.2163 ( 16300 PWs) bands (ev): -15.2533 -15.2533 -15.1892 -15.1892 -15.1484 -15.1484 -15.1346 -15.1346 -13.5946 -13.5946 -13.5414 -13.5414 -13.5408 -13.5408 -13.5160 -13.5160 -13.5143 -13.5143 -13.4792 -13.4792 -13.4462 -13.4462 -13.4330 -13.4330 -7.7914 -7.7914 -7.6647 -7.6647 -7.5760 -7.5760 -7.5216 -7.5216 -4.0116 -4.0116 -3.9535 -3.9535 -3.8757 -3.8757 -3.8720 -3.8720 -3.7841 -3.7841 -3.7754 -3.7754 -3.6742 -3.6742 -3.6608 -3.6608 -3.0011 -3.0011 -2.8504 -2.8504 -2.4633 -2.4633 -2.3384 -2.3384 -1.7523 -1.7523 -1.5991 -1.5991 -1.5705 -1.5705 -1.4945 -1.4945 -1.4293 -1.4293 -1.4126 -1.4126 -1.2265 -1.2265 -1.1151 -1.1151 -0.7717 -0.7717 -0.6290 -0.6290 -0.6074 -0.6074 -0.5516 -0.5516 -0.4805 -0.4805 -0.4218 -0.4218 -0.3454 -0.3454 -0.3025 -0.3025 -0.1753 -0.1753 -0.1607 -0.1607 -0.1312 -0.1312 -0.0602 -0.0602 0.4327 0.4327 0.5030 0.5030 0.9770 0.9770 1.0598 1.0598 5.0808 5.0808 5.1483 5.1483 5.3060 5.3060 5.4058 5.4058 5.4947 5.4947 5.5438 5.5438 5.6028 5.6028 5.6742 5.6742 5.9817 5.9817 5.9947 5.9947 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 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 0.2520-0.0000 ( 16285 PWs) bands (ev): -15.2564 -15.2564 -15.1961 -15.1961 -15.1434 -15.1434 -15.1263 -15.1263 -13.5765 -13.5765 -13.5730 -13.5730 -13.5428 -13.5428 -13.5260 -13.5260 -13.4855 -13.4855 -13.4816 -13.4816 -13.4520 -13.4520 -13.4349 -13.4349 -7.7948 -7.7948 -7.6736 -7.6736 -7.5616 -7.5616 -7.5064 -7.5064 -4.0412 -4.0412 -3.9565 -3.9565 -3.9328 -3.9328 -3.8644 -3.8644 -3.7311 -3.7311 -3.7093 -3.7093 -3.6911 -3.6911 -3.6802 -3.6802 -2.9497 -2.9497 -2.7167 -2.7167 -2.5697 -2.5697 -2.3586 -2.3586 -1.7649 -1.7649 -1.6627 -1.6627 -1.6361 -1.6361 -1.5246 -1.5246 -1.4009 -1.4009 -1.3233 -1.3233 -1.2753 -1.2753 -1.1266 -1.1266 -0.9154 -0.9154 -0.7165 -0.7165 -0.5504 -0.5504 -0.5095 -0.5095 -0.4369 -0.4369 -0.3986 -0.3986 -0.3550 -0.3550 -0.3287 -0.3287 -0.2821 -0.2821 -0.1452 -0.1452 -0.0262 -0.0262 0.0014 0.0014 0.5170 0.5170 0.6772 0.6772 0.7953 0.7953 0.9405 0.9405 5.1028 5.1028 5.2104 5.2104 5.3634 5.3634 5.3830 5.3830 5.5285 5.5285 5.5532 5.5532 5.7061 5.7061 5.7598 5.7598 5.9165 5.9168 5.9284 5.9284 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 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 0.2520 0.2163 ( 16300 PWs) bands (ev): -15.2297 -15.2297 -15.1794 -15.1794 -15.1731 -15.1731 -15.1443 -15.1443 -13.5785 -13.5785 -13.5490 -13.5490 -13.5381 -13.5381 -13.5301 -13.5301 -13.4994 -13.4994 -13.4753 -13.4753 -13.4540 -13.4540 -13.4427 -13.4427 -7.7393 -7.7393 -7.6414 -7.6414 -7.6158 -7.6158 -7.5523 -7.5523 -3.9921 -3.9921 -3.9338 -3.9338 -3.9148 -3.9148 -3.8705 -3.8705 -3.7671 -3.7671 -3.7450 -3.7450 -3.7049 -3.7049 -3.6690 -3.6690 -2.8851 -2.8851 -2.7441 -2.7441 -2.5961 -2.5961 -2.4686 -2.4686 -1.6771 -1.6771 -1.6134 -1.6134 -1.5438 -1.5438 -1.5241 -1.5241 -1.4303 -1.4303 -1.3469 -1.3469 -1.2867 -1.2867 -1.1789 -1.1789 -0.7523 -0.7523 -0.6620 -0.6620 -0.5754 -0.5754 -0.5503 -0.5503 -0.4930 -0.4930 -0.4560 -0.4560 -0.3641 -0.3641 -0.3320 -0.3320 -0.2092 -0.2092 -0.1766 -0.1766 -0.1319 -0.1319 -0.0873 -0.0873 0.5897 0.5897 0.6631 0.6631 0.8631 0.8631 0.9315 0.9315 5.1195 5.1195 5.2308 5.2308 5.2752 5.2752 5.4297 5.4297 5.4861 5.4861 5.5847 5.5847 5.6858 5.6858 5.7583 5.7583 5.9384 5.9384 5.9818 5.9818 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 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 ( 16271 PWs) bands (ev): -15.2273 -15.2273 -15.1773 -15.1773 -15.1374 -15.1374 -15.1274 -15.1274 -13.5987 -13.5987 -13.5540 -13.5540 -13.5535 -13.5535 -13.5240 -13.5240 -13.5143 -13.5143 -13.5035 -13.5035 -13.4766 -13.4766 -13.4501 -13.4501 -7.7604 -7.7604 -7.6151 -7.6151 -7.5192 -7.5192 -7.5104 -7.5104 -4.0131 -4.0131 -3.9960 -3.9960 -3.9136 -3.9136 -3.9055 -3.9055 -3.8149 -3.8149 -3.7600 -3.7600 -3.7350 -3.7350 -3.7115 -3.7115 -3.0253 -3.0253 -2.9252 -2.9252 -2.3469 -2.3469 -2.2406 -2.2406 -1.7023 -1.7023 -1.5272 -1.5272 -1.5259 -1.5259 -1.4381 -1.4381 -1.3574 -1.3574 -1.2828 -1.2828 -1.2580 -1.2580 -1.2498 -1.2498 -0.8476 -0.8476 -0.8137 -0.8137 -0.6791 -0.6791 -0.6464 -0.6464 -0.3996 -0.3996 -0.3685 -0.3685 -0.3418 -0.3418 -0.2465 -0.2465 -0.1822 -0.1822 -0.0667 -0.0667 -0.0264 -0.0264 0.0109 0.0109 0.5414 0.5414 0.6293 0.6293 0.7686 0.7686 0.8186 0.8186 5.0564 5.0564 5.1212 5.1212 5.2576 5.2576 5.2777 5.2777 5.3027 5.3027 5.4066 5.4066 5.7937 5.7937 5.8911 5.8911 5.9333 5.9334 5.9478 5.9478 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 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 0.2163 ( 16274 PWs) bands (ev): -15.2089 -15.2089 -15.1788 -15.1788 -15.1462 -15.1462 -15.1361 -15.1361 -13.6145 -13.6145 -13.5909 -13.5909 -13.5440 -13.5440 -13.5352 -13.5352 -13.4955 -13.4955 -13.4776 -13.4776 -13.4628 -13.4628 -13.4518 -13.4518 -7.7114 -7.7114 -7.6231 -7.6231 -7.5527 -7.5527 -7.5325 -7.5325 -3.9999 -3.9999 -3.9763 -3.9763 -3.8983 -3.8983 -3.8580 -3.8580 -3.8345 -3.8345 -3.7845 -3.7845 -3.7392 -3.7392 -3.7349 -3.7349 -2.9778 -2.9778 -2.9284 -2.9284 -2.3555 -2.3555 -2.3024 -2.3024 -1.6684 -1.6684 -1.6042 -1.6042 -1.5364 -1.5364 -1.4064 -1.4064 -1.3836 -1.3836 -1.3693 -1.3693 -1.2434 -1.2434 -1.2113 -1.2113 -0.8027 -0.8027 -0.7147 -0.7147 -0.6173 -0.6173 -0.5515 -0.5515 -0.4569 -0.4569 -0.4339 -0.4339 -0.2954 -0.2954 -0.2526 -0.2526 -0.1763 -0.1763 -0.1202 -0.1202 -0.1026 -0.1026 -0.0848 -0.0848 0.5906 0.5906 0.6328 0.6328 0.8106 0.8106 0.8428 0.8428 5.0256 5.0256 5.0555 5.0555 5.2223 5.2223 5.2269 5.2269 5.4511 5.4511 5.5002 5.5002 5.7795 5.7795 5.8336 5.8336 5.9276 5.9276 5.9394 5.9394 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 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 0.2520-0.0000 ( 16275 PWs) bands (ev): -15.2120 -15.2120 -15.1845 -15.1845 -15.1405 -15.1405 -15.1315 -15.1315 -13.5898 -13.5898 -13.5679 -13.5679 -13.5357 -13.5357 -13.5204 -13.5204 -13.5155 -13.5155 -13.4989 -13.4989 -13.4878 -13.4878 -13.4625 -13.4625 -7.7204 -7.7204 -7.6442 -7.6442 -7.5253 -7.5253 -7.5077 -7.5077 -3.9714 -3.9714 -3.9633 -3.9633 -3.9283 -3.9283 -3.9001 -3.9001 -3.7887 -3.7887 -3.7536 -3.7536 -3.7295 -3.7295 -3.7155 -3.7155 -2.9449 -2.9449 -2.8566 -2.8566 -2.5400 -2.5400 -2.4545 -2.4545 -1.6308 -1.6308 -1.5117 -1.5117 -1.4872 -1.4872 -1.4434 -1.4434 -1.3925 -1.3925 -1.3200 -1.3200 -1.2674 -1.2674 -1.2440 -1.2440 -0.7993 -0.7993 -0.7745 -0.7745 -0.7021 -0.7021 -0.6710 -0.6710 -0.4093 -0.4093 -0.3903 -0.3903 -0.3761 -0.3761 -0.3050 -0.3050 -0.1717 -0.1717 -0.0847 -0.0847 -0.0177 -0.0177 0.0127 0.0127 0.6258 0.6258 0.7166 0.7166 0.7592 0.7592 0.8057 0.8057 5.1706 5.1706 5.1981 5.1981 5.3614 5.3614 5.4242 5.4242 5.4584 5.4584 5.6237 5.6237 5.6671 5.6671 5.7845 5.7845 5.8078 5.8078 5.8299 5.8299 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 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 0.2520 0.2163 ( 16274 PWs) bands (ev): -15.1952 -15.1952 -15.1743 -15.1743 -15.1556 -15.1556 -15.1440 -15.1440 -13.5993 -13.5993 -13.5824 -13.5824 -13.5573 -13.5573 -13.5500 -13.5500 -13.4887 -13.4887 -13.4762 -13.4762 -13.4644 -13.4644 -13.4580 -13.4580 -7.6765 -7.6765 -7.6186 -7.6186 -7.5721 -7.5721 -7.5446 -7.5446 -3.9638 -3.9638 -3.9415 -3.9415 -3.8851 -3.8851 -3.8480 -3.8480 -3.8252 -3.8252 -3.7861 -3.7861 -3.7482 -3.7482 -3.7360 -3.7360 -2.8961 -2.8961 -2.8448 -2.8448 -2.5647 -2.5647 -2.5149 -2.5149 -1.5744 -1.5744 -1.5453 -1.5453 -1.4685 -1.4685 -1.4214 -1.4214 -1.4032 -1.4032 -1.3724 -1.3724 -1.2913 -1.2913 -1.2574 -1.2574 -0.7945 -0.7945 -0.7362 -0.7362 -0.5909 -0.5909 -0.5784 -0.5784 -0.4559 -0.4559 -0.4452 -0.4452 -0.3245 -0.3245 -0.2988 -0.2988 -0.1751 -0.1751 -0.1404 -0.1404 -0.0993 -0.0993 -0.0865 -0.0865 0.6776 0.6776 0.7203 0.7203 0.7944 0.7944 0.8191 0.8191 5.1410 5.1410 5.2374 5.2374 5.3186 5.3186 5.4239 5.4239 5.4825 5.4825 5.5677 5.5677 5.6856 5.6856 5.7067 5.7067 5.8584 5.8584 5.8975 5.8975 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 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 0.2520-0.0000 ( 16285 PWs) bands (ev): -15.2564 -15.2564 -15.1961 -15.1961 -15.1434 -15.1434 -15.1263 -15.1263 -13.5765 -13.5765 -13.5730 -13.5730 -13.5428 -13.5428 -13.5260 -13.5260 -13.4855 -13.4855 -13.4816 -13.4816 -13.4520 -13.4520 -13.4349 -13.4349 -7.7948 -7.7948 -7.6736 -7.6736 -7.5616 -7.5616 -7.5064 -7.5064 -4.0412 -4.0412 -3.9565 -3.9565 -3.9328 -3.9328 -3.8643 -3.8643 -3.7311 -3.7311 -3.7094 -3.7094 -3.6911 -3.6911 -3.6802 -3.6802 -2.9497 -2.9497 -2.7166 -2.7166 -2.5697 -2.5697 -2.3586 -2.3586 -1.7649 -1.7649 -1.6627 -1.6627 -1.6361 -1.6361 -1.5247 -1.5247 -1.4009 -1.4009 -1.3233 -1.3233 -1.2753 -1.2753 -1.1266 -1.1266 -0.9154 -0.9154 -0.7165 -0.7165 -0.5504 -0.5504 -0.5095 -0.5095 -0.4370 -0.4370 -0.3987 -0.3987 -0.3549 -0.3549 -0.3287 -0.3287 -0.2821 -0.2821 -0.1452 -0.1452 -0.0262 -0.0262 0.0014 0.0014 0.5170 0.5170 0.6772 0.6772 0.7953 0.7953 0.9405 0.9405 5.1028 5.1028 5.2103 5.2103 5.3634 5.3634 5.3830 5.3830 5.5285 5.5285 5.5532 5.5532 5.7060 5.7060 5.7598 5.7598 5.9164 5.9166 5.9285 5.9285 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 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 0.2520-0.2163 ( 16300 PWs) bands (ev): -15.2297 -15.2297 -15.1794 -15.1794 -15.1731 -15.1731 -15.1443 -15.1443 -13.5785 -13.5785 -13.5490 -13.5490 -13.5381 -13.5381 -13.5300 -13.5300 -13.4994 -13.4994 -13.4753 -13.4753 -13.4541 -13.4541 -13.4427 -13.4427 -7.7393 -7.7393 -7.6414 -7.6414 -7.6158 -7.6158 -7.5523 -7.5523 -3.9921 -3.9921 -3.9338 -3.9338 -3.9148 -3.9148 -3.8704 -3.8704 -3.7671 -3.7671 -3.7450 -3.7450 -3.7049 -3.7049 -3.6690 -3.6690 -2.8851 -2.8851 -2.7441 -2.7441 -2.5961 -2.5961 -2.4686 -2.4686 -1.6771 -1.6771 -1.6134 -1.6134 -1.5438 -1.5438 -1.5241 -1.5241 -1.4303 -1.4303 -1.3470 -1.3470 -1.2867 -1.2867 -1.1789 -1.1789 -0.7523 -0.7523 -0.6620 -0.6620 -0.5754 -0.5754 -0.5503 -0.5503 -0.4930 -0.4930 -0.4560 -0.4560 -0.3641 -0.3641 -0.3320 -0.3320 -0.2092 -0.2092 -0.1766 -0.1766 -0.1319 -0.1319 -0.0873 -0.0873 0.5897 0.5897 0.6631 0.6631 0.8630 0.8630 0.9315 0.9315 5.1196 5.1196 5.2307 5.2307 5.2752 5.2752 5.4297 5.4297 5.4861 5.4861 5.5847 5.5847 5.6858 5.6858 5.7583 5.7583 5.9384 5.9384 5.9818 5.9818 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 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 0.2520 0.0000 ( 16275 PWs) bands (ev): -15.2120 -15.2120 -15.1845 -15.1845 -15.1406 -15.1406 -15.1315 -15.1315 -13.5898 -13.5898 -13.5679 -13.5679 -13.5357 -13.5357 -13.5204 -13.5204 -13.5155 -13.5155 -13.4989 -13.4989 -13.4878 -13.4878 -13.4625 -13.4625 -7.7204 -7.7204 -7.6442 -7.6442 -7.5253 -7.5253 -7.5077 -7.5077 -3.9714 -3.9714 -3.9633 -3.9633 -3.9283 -3.9283 -3.9002 -3.9002 -3.7887 -3.7887 -3.7536 -3.7536 -3.7295 -3.7295 -3.7155 -3.7155 -2.9449 -2.9449 -2.8566 -2.8566 -2.5400 -2.5400 -2.4545 -2.4545 -1.6308 -1.6308 -1.5117 -1.5117 -1.4872 -1.4872 -1.4434 -1.4434 -1.3925 -1.3925 -1.3200 -1.3200 -1.2674 -1.2674 -1.2440 -1.2440 -0.7993 -0.7993 -0.7745 -0.7745 -0.7021 -0.7021 -0.6710 -0.6710 -0.4093 -0.4093 -0.3904 -0.3904 -0.3761 -0.3761 -0.3050 -0.3050 -0.1717 -0.1717 -0.0847 -0.0847 -0.0177 -0.0177 0.0127 0.0127 0.6258 0.6258 0.7167 0.7167 0.7591 0.7591 0.8057 0.8057 5.1706 5.1706 5.1980 5.1981 5.3613 5.3613 5.4242 5.4242 5.4584 5.4584 5.6237 5.6237 5.6671 5.6671 5.7846 5.7846 5.8078 5.8078 5.8299 5.8299 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 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 0.2520-0.2163 ( 16274 PWs) bands (ev): -15.1952 -15.1952 -15.1743 -15.1743 -15.1556 -15.1556 -15.1440 -15.1440 -13.5993 -13.5993 -13.5824 -13.5824 -13.5573 -13.5573 -13.5500 -13.5500 -13.4887 -13.4887 -13.4762 -13.4762 -13.4644 -13.4644 -13.4580 -13.4580 -7.6765 -7.6765 -7.6186 -7.6186 -7.5721 -7.5721 -7.5446 -7.5446 -3.9638 -3.9638 -3.9415 -3.9415 -3.8851 -3.8851 -3.8480 -3.8480 -3.8252 -3.8252 -3.7861 -3.7861 -3.7482 -3.7482 -3.7359 -3.7359 -2.8961 -2.8961 -2.8448 -2.8448 -2.5647 -2.5647 -2.5149 -2.5149 -1.5744 -1.5744 -1.5453 -1.5453 -1.4685 -1.4685 -1.4214 -1.4214 -1.4031 -1.4031 -1.3724 -1.3724 -1.2913 -1.2913 -1.2574 -1.2574 -0.7945 -0.7945 -0.7362 -0.7362 -0.5909 -0.5909 -0.5784 -0.5784 -0.4559 -0.4559 -0.4452 -0.4452 -0.3245 -0.3245 -0.2988 -0.2988 -0.1751 -0.1751 -0.1404 -0.1404 -0.0993 -0.0993 -0.0866 -0.0866 0.6776 0.6776 0.7203 0.7203 0.7944 0.7944 0.8191 0.8191 5.1410 5.1410 5.2374 5.2374 5.3186 5.3186 5.4239 5.4239 5.4826 5.4826 5.5677 5.5677 5.6856 5.6856 5.7067 5.7067 5.8584 5.8584 5.8975 5.8975 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 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 3.4451 ev ! total energy = -472.22026885 Ry Harris-Foulkes estimate = -472.22026885 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.77101819 Ry hartree contribution = 95.33587876 Ry xc contribution = -147.24821394 Ry ewald contribution = -305.53691548 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PCl3.save init_run : 4.93s CPU 5.05s WALL ( 1 calls) electrons : 161.94s CPU 163.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 139.31s CPU 140.47s WALL ( 10 calls) sum_band : 20.64s CPU 20.84s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.92s CPU 1.95s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 336 calls) cegterg : 133.23s CPU 134.17s WALL ( 160 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.07s WALL ( 160 calls) addusdens : 0.69s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 89.64s CPU 90.47s WALL ( 703 calls) s_psi : 11.21s CPU 11.17s WALL ( 703 calls) g_psi : 0.12s CPU 0.10s WALL ( 527 calls) cdiaghg : 23.62s CPU 23.80s WALL ( 671 calls) cegterg:over : 4.95s CPU 4.95s WALL ( 527 calls) cegterg:upda : 3.34s CPU 3.36s WALL ( 527 calls) cegterg:last : 1.38s CPU 1.37s WALL ( 160 calls) cdiaghg:chol : 0.84s CPU 0.95s WALL ( 671 calls) cdiaghg:inve : 0.89s CPU 0.79s WALL ( 671 calls) cdiaghg:para : 1.65s CPU 1.74s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 72.51s CPU 73.28s WALL ( 703 calls) h_psi:vnl : 17.00s CPU 17.07s WALL ( 703 calls) add_vuspsi : 9.02s CPU 9.04s WALL ( 703 calls) General routines calbec : 10.81s CPU 10.90s WALL ( 863 calls) fft : 0.22s CPU 0.24s WALL ( 304 calls) ffts : 0.03s CPU 0.05s WALL ( 80 calls) fftw : 82.93s CPU 84.01s WALL ( 259180 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 52.70s CPU 53.57s WALL ( 259564 calls) PWSCF : 2m56.40s CPU 3m 1.23s WALL This run was terminated on: 8:14:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=