Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:34:15 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 55 45 12 2441 1807 257 Max 56 46 13 2447 1827 261 Sum 4009 3279 901 175967 130937 18633 bravais-lattice index = 14 lattice parameter (alat) = 16.1400 a.u. unit-cell volume = 3108.7775 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 16.140046 celldm(2)= 1.000000 celldm(3)= 1.030120 celldm(4)= 0.480308 celldm(5)= 0.480308 celldm(6)= 0.507517 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.507517 0.861642 0.000000 ) a(3) = ( 0.494775 0.282795 0.858121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.589012 -0.382470 ) b(2) = ( 0.000000 1.160575 -0.382470 ) b(3) = ( 0.000000 0.000000 1.165337 ) 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) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3884455), wk = 0.0740741 k( 3) = ( 0.0000000 0.3868584 -0.1274899), wk = 0.0740741 k( 4) = ( 0.0000000 0.3868584 0.2609556), wk = 0.0740741 k( 5) = ( 0.0000000 0.3868584 -0.5159355), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1963372 -0.1274899), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1963372 0.2609556), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1963372 -0.5159355), wk = 0.0740741 k( 9) = ( 0.3333333 0.1905212 -0.2549798), wk = 0.0740741 k( 10) = ( 0.3333333 0.1905212 0.1334657), wk = 0.0740741 k( 11) = ( 0.3333333 0.1905212 -0.6434254), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5831956 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5831956 0.3884455), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5831956 -0.3884455), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 175967 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 130937 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 464, 144) NL pseudopotentials 2.17 Mb ( 232, 612) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2446) G-vector shells 0.02 Mb ( 2393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.08 Mb ( 464, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.69 Mb ( 612, 2, 144) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 119.99942, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.9 secs total energy = -561.62350280 Ry Harris-Foulkes estimate = -562.20413580 Ry estimated scf accuracy < 0.83731594 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 2.9 total cpu time spent up to now is 43.5 secs total energy = -561.19808813 Ry Harris-Foulkes estimate = -562.22910711 Ry estimated scf accuracy < 2.67391502 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.9 secs total energy = -561.92834291 Ry Harris-Foulkes estimate = -562.00459421 Ry estimated scf accuracy < 0.22484862 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs total energy = -561.92610679 Ry Harris-Foulkes estimate = -561.94552995 Ry estimated scf accuracy < 0.06229124 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 76.3 secs total energy = -561.92662364 Ry Harris-Foulkes estimate = -561.93173940 Ry estimated scf accuracy < 0.01291252 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 86.7 secs total energy = -561.92814751 Ry Harris-Foulkes estimate = -561.92853368 Ry estimated scf accuracy < 0.00072754 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-07, avg # of iterations = 3.5 total cpu time spent up to now is 100.5 secs total energy = -561.92841292 Ry Harris-Foulkes estimate = -561.92847416 Ry estimated scf accuracy < 0.00015000 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.7 secs total energy = -561.92843429 Ry Harris-Foulkes estimate = -561.92844174 Ry estimated scf accuracy < 0.00001844 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.5 secs total energy = -561.92843707 Ry Harris-Foulkes estimate = -561.92843731 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.1 secs total energy = -561.92843730 Ry Harris-Foulkes estimate = -561.92843732 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 147.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16357 PWs) bands (ev): -16.5271 -16.5271 -16.4869 -16.4869 -14.3260 -14.3260 -14.1736 -14.1736 -14.1559 -14.1559 -14.1327 -14.1327 -14.1296 -14.1296 -14.1091 -14.1091 -14.1036 -14.1036 -12.1239 -12.1239 -11.9931 -11.9931 -11.9435 -11.9435 -11.2377 -11.2377 -11.1799 -11.1799 -9.6136 -9.6136 -8.0122 -8.0122 -7.8511 -7.8511 -6.6595 -6.6595 -4.7841 -4.7841 -4.7461 -4.7461 -4.7164 -4.7164 -4.6095 -4.6095 -4.5254 -4.5254 -4.5038 -4.5038 -3.0488 -3.0488 -2.9799 -2.9799 -2.9509 -2.9509 -2.0823 -2.0823 -2.0462 -2.0462 -1.8912 -1.8912 -1.8194 -1.8194 -1.7789 -1.7789 -1.6102 -1.6102 -1.6003 -1.6003 -1.4680 -1.4680 -1.3635 -1.3635 -1.3370 -1.3370 -0.7121 -0.7121 -0.6380 -0.6380 -0.4892 -0.4892 -0.4836 -0.4836 -0.4738 -0.4738 -0.4016 -0.4016 -0.3394 -0.3394 -0.3109 -0.3109 -0.2270 -0.2270 0.1908 0.1908 0.2591 0.2591 1.0233 1.0233 1.0886 1.0886 1.1030 1.1030 1.1550 1.1550 1.2042 1.2042 1.2471 1.2471 1.9198 1.9198 2.0043 2.0043 2.0623 2.0623 2.1097 2.1097 2.2130 2.2130 2.2413 2.2413 4.3688 4.3688 4.8809 4.8809 5.1238 5.1238 6.1884 6.1884 6.2131 6.2131 6.3263 6.3263 6.3303 6.3303 6.3831 6.3831 6.3932 6.3932 8.0716 8.0717 8.1211 8.1211 8.2977 8.2977 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3884 ( 16398 PWs) bands (ev): -16.5182 -16.5182 -16.4945 -16.4945 -14.3377 -14.3377 -14.1807 -14.1807 -14.1435 -14.1435 -14.1346 -14.1346 -14.1310 -14.1310 -14.1068 -14.1068 -14.1026 -14.1026 -12.1233 -12.1233 -11.9942 -11.9942 -11.9378 -11.9378 -11.2351 -11.2351 -11.1777 -11.1777 -9.5972 -9.5972 -7.9808 -7.9808 -7.8989 -7.8989 -6.6948 -6.6948 -4.7781 -4.7781 -4.7236 -4.7236 -4.7160 -4.7160 -4.5906 -4.5906 -4.5483 -4.5483 -4.5172 -4.5172 -3.0715 -3.0715 -3.0576 -3.0576 -2.9737 -2.9737 -1.9861 -1.9861 -1.9460 -1.9460 -1.9043 -1.9043 -1.8772 -1.8772 -1.6258 -1.6258 -1.5530 -1.5530 -1.5305 -1.5305 -1.4763 -1.4763 -1.4015 -1.4015 -1.3660 -1.3660 -0.7301 -0.7301 -0.6726 -0.6726 -0.6266 -0.6266 -0.4711 -0.4711 -0.4524 -0.4524 -0.4259 -0.4259 -0.3851 -0.3851 -0.2898 -0.2898 -0.2533 -0.2533 0.1887 0.1887 0.3101 0.3101 1.0194 1.0194 1.1052 1.1052 1.1259 1.1259 1.1664 1.1664 1.2027 1.2027 1.2256 1.2256 1.8742 1.8742 1.9884 1.9884 2.0344 2.0344 2.1366 2.1366 2.2301 2.2301 2.2614 2.2614 4.5494 4.5494 4.7998 4.7998 5.1243 5.1243 6.0147 6.0147 6.1160 6.1160 6.2528 6.2528 6.3894 6.3894 6.4251 6.4251 6.4592 6.4592 7.9070 7.9070 8.0089 8.0089 8.2708 8.2708 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 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 0.0000 0.0000 k = 0.0000 0.3869-0.1275 ( 16361 PWs) bands (ev): -16.5162 -16.5162 -16.4960 -16.4960 -14.3314 -14.3314 -14.1699 -14.1699 -14.1597 -14.1597 -14.1497 -14.1497 -14.1376 -14.1376 -14.0994 -14.0994 -14.0918 -14.0918 -12.1228 -12.1228 -11.9892 -11.9892 -11.9427 -11.9427 -11.2363 -11.2363 -11.1773 -11.1773 -9.5764 -9.5764 -8.0057 -8.0057 -7.9055 -7.9055 -6.6944 -6.6944 -4.7344 -4.7344 -4.7158 -4.7158 -4.6873 -4.6873 -4.6300 -4.6300 -4.5513 -4.5513 -4.5179 -4.5179 -3.0946 -3.0946 -3.0237 -3.0237 -2.9799 -2.9799 -1.9999 -1.9999 -1.9887 -1.9887 -1.8845 -1.8845 -1.8197 -1.8197 -1.6536 -1.6536 -1.6118 -1.6118 -1.5592 -1.5592 -1.4669 -1.4669 -1.3873 -1.3873 -1.3702 -1.3702 -0.7289 -0.7289 -0.6807 -0.6807 -0.5713 -0.5713 -0.5341 -0.5341 -0.4826 -0.4826 -0.4345 -0.4345 -0.3819 -0.3819 -0.2835 -0.2835 -0.2050 -0.2050 0.2452 0.2452 0.2923 0.2923 1.0177 1.0177 1.0752 1.0752 1.1026 1.1026 1.1423 1.1423 1.2088 1.2088 1.2657 1.2657 1.8769 1.8769 1.9607 1.9607 2.0219 2.0219 2.1304 2.1304 2.2182 2.2182 2.3048 2.3048 4.5995 4.5995 4.9417 4.9417 5.0693 5.0693 6.0697 6.0697 6.2097 6.2097 6.2237 6.2237 6.3338 6.3338 6.3500 6.3500 6.4355 6.4355 7.9791 7.9791 8.0108 8.0108 8.1666 8.1666 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 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 0.0000 0.0000 k = 0.0000 0.3869 0.2610 ( 16368 PWs) bands (ev): -16.5156 -16.5156 -16.4960 -16.4960 -14.3388 -14.3388 -14.1794 -14.1794 -14.1598 -14.1598 -14.1408 -14.1408 -14.1350 -14.1350 -14.0968 -14.0968 -14.0905 -14.0905 -12.1213 -12.1213 -11.9912 -11.9912 -11.9416 -11.9416 -11.2360 -11.2360 -11.1755 -11.1755 -9.5719 -9.5719 -8.0042 -8.0042 -7.9088 -7.9088 -6.7072 -6.7072 -4.7340 -4.7340 -4.7070 -4.7070 -4.6902 -4.6902 -4.6223 -4.6223 -4.5615 -4.5615 -4.5249 -4.5249 -3.0915 -3.0915 -3.0391 -3.0391 -2.9872 -2.9872 -1.9929 -1.9929 -1.9171 -1.9171 -1.8223 -1.8223 -1.7953 -1.7953 -1.7425 -1.7425 -1.6435 -1.6435 -1.5444 -1.5444 -1.4699 -1.4699 -1.4175 -1.4175 -1.3345 -1.3345 -0.8761 -0.8761 -0.6344 -0.6344 -0.5668 -0.5668 -0.5027 -0.5027 -0.4463 -0.4463 -0.3999 -0.3999 -0.3276 -0.3276 -0.2868 -0.2868 -0.2606 -0.2606 0.1988 0.1988 0.3196 0.3196 1.0178 1.0178 1.0761 1.0761 1.0946 1.0946 1.1556 1.1556 1.1950 1.1950 1.2607 1.2607 1.8988 1.8988 1.9844 1.9844 2.0283 2.0283 2.1086 2.1086 2.2125 2.2125 2.2892 2.2892 4.5935 4.5935 4.9501 4.9501 5.0579 5.0579 6.0590 6.0590 6.1828 6.1828 6.2406 6.2406 6.2816 6.2816 6.3431 6.3431 6.4867 6.4867 7.9541 7.9541 8.0332 8.0332 8.1880 8.1880 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 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 0.0000 0.0000 k = 0.0000 0.3869-0.5159 ( 16410 PWs) bands (ev): -16.5095 -16.5095 -16.5018 -16.5018 -14.3413 -14.3413 -14.1833 -14.1833 -14.1543 -14.1543 -14.1402 -14.1402 -14.1385 -14.1385 -14.0976 -14.0976 -14.0880 -14.0880 -12.1218 -12.1218 -11.9907 -11.9907 -11.9393 -11.9393 -11.2349 -11.2349 -11.1754 -11.1754 -9.5665 -9.5665 -7.9776 -7.9776 -7.9400 -7.9400 -6.7205 -6.7205 -4.7323 -4.7323 -4.7052 -4.7052 -4.6743 -4.6743 -4.6288 -4.6288 -4.5689 -4.5689 -4.5241 -4.5241 -3.1030 -3.1030 -3.0514 -3.0514 -3.0048 -3.0048 -1.9931 -1.9931 -1.9682 -1.9682 -1.8173 -1.8173 -1.7151 -1.7151 -1.6821 -1.6821 -1.6027 -1.6027 -1.5445 -1.5445 -1.4835 -1.4835 -1.4296 -1.4296 -1.2993 -1.2993 -0.8163 -0.8163 -0.6702 -0.6702 -0.5974 -0.5974 -0.5698 -0.5698 -0.4971 -0.4971 -0.4398 -0.4398 -0.3654 -0.3654 -0.2615 -0.2615 -0.2143 -0.2143 0.2427 0.2427 0.3082 0.3082 1.0385 1.0385 1.0753 1.0753 1.1086 1.1086 1.1492 1.1492 1.1958 1.1958 1.2318 1.2318 1.9229 1.9229 1.9808 1.9808 2.0319 2.0319 2.0859 2.0859 2.2154 2.2154 2.2857 2.2857 4.5905 4.5905 4.9618 4.9618 5.0933 5.0933 5.9665 5.9665 6.1674 6.1674 6.2541 6.2541 6.2797 6.2797 6.3637 6.3637 6.5003 6.5003 7.9557 7.9557 8.0036 8.0036 8.1540 8.1540 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 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 0.0000 0.0000 k = 0.3333-0.1963-0.1275 ( 16361 PWs) bands (ev): -16.5162 -16.5162 -16.4960 -16.4960 -14.3314 -14.3314 -14.1699 -14.1699 -14.1597 -14.1597 -14.1497 -14.1497 -14.1376 -14.1376 -14.0994 -14.0994 -14.0918 -14.0918 -12.1228 -12.1228 -11.9892 -11.9892 -11.9427 -11.9427 -11.2363 -11.2363 -11.1773 -11.1773 -9.5764 -9.5764 -8.0057 -8.0057 -7.9055 -7.9055 -6.6944 -6.6944 -4.7344 -4.7344 -4.7158 -4.7158 -4.6873 -4.6873 -4.6300 -4.6300 -4.5513 -4.5513 -4.5179 -4.5179 -3.0946 -3.0946 -3.0237 -3.0237 -2.9799 -2.9799 -1.9999 -1.9999 -1.9887 -1.9887 -1.8845 -1.8845 -1.8197 -1.8197 -1.6536 -1.6536 -1.6118 -1.6118 -1.5592 -1.5592 -1.4669 -1.4669 -1.3873 -1.3873 -1.3702 -1.3702 -0.7289 -0.7289 -0.6807 -0.6807 -0.5713 -0.5713 -0.5341 -0.5341 -0.4826 -0.4826 -0.4345 -0.4345 -0.3819 -0.3819 -0.2835 -0.2835 -0.2050 -0.2050 0.2452 0.2452 0.2923 0.2923 1.0177 1.0177 1.0752 1.0752 1.1026 1.1026 1.1423 1.1423 1.2088 1.2088 1.2657 1.2657 1.8769 1.8769 1.9607 1.9607 2.0219 2.0219 2.1304 2.1304 2.2182 2.2182 2.3048 2.3048 4.5995 4.5995 4.9417 4.9417 5.0693 5.0693 6.0697 6.0697 6.2097 6.2097 6.2237 6.2237 6.3338 6.3338 6.3500 6.3500 6.4355 6.4355 7.9791 7.9791 8.0108 8.0108 8.1666 8.1666 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 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 0.0000 0.0000 k = 0.3333-0.1963 0.2610 ( 16368 PWs) bands (ev): -16.5156 -16.5156 -16.4960 -16.4960 -14.3388 -14.3388 -14.1794 -14.1794 -14.1598 -14.1598 -14.1408 -14.1408 -14.1350 -14.1350 -14.0968 -14.0968 -14.0905 -14.0905 -12.1213 -12.1213 -11.9912 -11.9912 -11.9416 -11.9416 -11.2360 -11.2360 -11.1755 -11.1755 -9.5719 -9.5719 -8.0042 -8.0042 -7.9088 -7.9088 -6.7072 -6.7072 -4.7340 -4.7340 -4.7070 -4.7070 -4.6902 -4.6902 -4.6223 -4.6223 -4.5615 -4.5615 -4.5249 -4.5249 -3.0915 -3.0915 -3.0391 -3.0391 -2.9872 -2.9872 -1.9929 -1.9929 -1.9171 -1.9171 -1.8223 -1.8223 -1.7953 -1.7953 -1.7425 -1.7425 -1.6435 -1.6435 -1.5444 -1.5444 -1.4699 -1.4699 -1.4175 -1.4175 -1.3345 -1.3345 -0.8761 -0.8761 -0.6344 -0.6344 -0.5668 -0.5668 -0.5027 -0.5027 -0.4463 -0.4463 -0.3999 -0.3999 -0.3276 -0.3276 -0.2868 -0.2868 -0.2606 -0.2606 0.1988 0.1988 0.3196 0.3196 1.0178 1.0178 1.0761 1.0761 1.0946 1.0946 1.1556 1.1556 1.1950 1.1950 1.2607 1.2607 1.8988 1.8988 1.9844 1.9844 2.0283 2.0283 2.1086 2.1086 2.2125 2.2125 2.2892 2.2892 4.5935 4.5935 4.9501 4.9501 5.0579 5.0579 6.0590 6.0590 6.1828 6.1828 6.2406 6.2406 6.2816 6.2816 6.3431 6.3431 6.4867 6.4867 7.9541 7.9541 8.0332 8.0332 8.1880 8.1880 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 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 0.0000 0.0000 k = 0.3333-0.1963-0.5159 ( 16410 PWs) bands (ev): -16.5095 -16.5095 -16.5018 -16.5018 -14.3413 -14.3413 -14.1833 -14.1833 -14.1543 -14.1543 -14.1402 -14.1402 -14.1385 -14.1385 -14.0976 -14.0976 -14.0880 -14.0880 -12.1218 -12.1218 -11.9907 -11.9907 -11.9393 -11.9393 -11.2349 -11.2349 -11.1754 -11.1754 -9.5665 -9.5665 -7.9776 -7.9776 -7.9400 -7.9400 -6.7205 -6.7205 -4.7323 -4.7323 -4.7052 -4.7052 -4.6743 -4.6743 -4.6288 -4.6288 -4.5689 -4.5689 -4.5241 -4.5241 -3.1030 -3.1030 -3.0514 -3.0514 -3.0048 -3.0048 -1.9931 -1.9931 -1.9682 -1.9682 -1.8173 -1.8173 -1.7151 -1.7151 -1.6821 -1.6821 -1.6027 -1.6027 -1.5445 -1.5445 -1.4835 -1.4835 -1.4296 -1.4296 -1.2993 -1.2993 -0.8163 -0.8163 -0.6702 -0.6702 -0.5974 -0.5974 -0.5698 -0.5698 -0.4971 -0.4971 -0.4398 -0.4398 -0.3654 -0.3654 -0.2615 -0.2615 -0.2143 -0.2143 0.2427 0.2427 0.3082 0.3082 1.0385 1.0385 1.0753 1.0753 1.1086 1.1086 1.1492 1.1492 1.1958 1.1958 1.2318 1.2318 1.9229 1.9229 1.9808 1.9808 2.0319 2.0319 2.0859 2.0859 2.2154 2.2154 2.2857 2.2857 4.5905 4.5905 4.9618 4.9618 5.0933 5.0933 5.9665 5.9665 6.1674 6.1674 6.2541 6.2541 6.2797 6.2797 6.3637 6.3637 6.5003 6.5003 7.9557 7.9557 8.0036 8.0036 8.1540 8.1540 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 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 0.0000 0.0000 k = 0.3333 0.1905-0.2550 ( 16376 PWs) bands (ev): -16.5167 -16.5167 -16.4950 -16.4950 -14.3384 -14.3384 -14.1684 -14.1684 -14.1678 -14.1678 -14.1383 -14.1383 -14.1342 -14.1342 -14.1030 -14.1030 -14.0915 -14.0915 -12.1233 -12.1233 -11.9910 -11.9910 -11.9379 -11.9379 -11.2327 -11.2327 -11.1788 -11.1788 -9.5743 -9.5743 -8.0162 -8.0162 -7.8953 -7.8953 -6.7065 -6.7065 -4.7424 -4.7424 -4.7072 -4.7072 -4.6925 -4.6925 -4.6420 -4.6420 -4.5668 -4.5668 -4.4870 -4.4870 -3.1141 -3.1141 -3.0722 -3.0722 -2.9777 -2.9777 -1.9838 -1.9838 -1.8872 -1.8872 -1.8570 -1.8570 -1.7908 -1.7908 -1.7147 -1.7147 -1.6245 -1.6245 -1.5406 -1.5406 -1.4471 -1.4471 -1.3906 -1.3906 -1.3608 -1.3608 -0.8650 -0.8650 -0.6068 -0.6068 -0.5504 -0.5504 -0.5259 -0.5259 -0.4738 -0.4738 -0.3898 -0.3898 -0.3677 -0.3677 -0.3491 -0.3491 -0.2026 -0.2026 0.2002 0.2002 0.3536 0.3536 1.0353 1.0353 1.0400 1.0400 1.0713 1.0713 1.1694 1.1694 1.1980 1.1980 1.2638 1.2638 1.8686 1.8686 1.9926 1.9926 2.0411 2.0411 2.0890 2.0890 2.2212 2.2212 2.2909 2.2909 4.5638 4.5638 4.9333 4.9333 5.0851 5.0851 5.9676 5.9676 6.1804 6.1804 6.2783 6.2783 6.3113 6.3113 6.3152 6.3152 6.5102 6.5102 7.9619 7.9619 8.0908 8.0908 8.1718 8.1718 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 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 0.0000 0.0000 k = 0.3333 0.1905 0.1335 ( 16355 PWs) bands (ev): -16.5169 -16.5169 -16.4953 -16.4953 -14.3354 -14.3354 -14.1795 -14.1795 -14.1510 -14.1510 -14.1452 -14.1452 -14.1350 -14.1350 -14.1057 -14.1057 -14.0868 -14.0868 -12.1212 -12.1212 -11.9938 -11.9938 -11.9417 -11.9417 -11.2344 -11.2344 -11.1768 -11.1768 -9.5804 -9.5804 -8.0064 -8.0064 -7.9001 -7.9001 -6.6921 -6.6921 -4.7468 -4.7468 -4.7250 -4.7250 -4.7023 -4.7023 -4.6182 -4.6182 -4.5482 -4.5482 -4.5094 -4.5094 -3.1227 -3.1227 -3.0150 -3.0150 -2.9424 -2.9424 -2.0792 -2.0792 -1.9744 -1.9744 -1.8690 -1.8690 -1.8360 -1.8360 -1.6153 -1.6153 -1.5861 -1.5861 -1.5326 -1.5326 -1.4724 -1.4724 -1.3923 -1.3923 -1.3516 -1.3516 -0.7719 -0.7719 -0.6829 -0.6829 -0.6196 -0.6196 -0.4810 -0.4810 -0.4573 -0.4573 -0.4169 -0.4169 -0.3776 -0.3776 -0.3099 -0.3099 -0.2601 -0.2601 0.2533 0.2533 0.3034 0.3034 1.0562 1.0562 1.0869 1.0869 1.1059 1.1059 1.1620 1.1620 1.1976 1.1976 1.2432 1.2432 1.8633 1.8633 1.9790 1.9790 2.0288 2.0288 2.1124 2.1124 2.2458 2.2458 2.3029 2.3029 4.5658 4.5658 4.8536 4.8536 5.1165 5.1165 6.0197 6.0197 6.1891 6.1891 6.2395 6.2395 6.3383 6.3383 6.4055 6.4055 6.4165 6.4165 7.9787 7.9787 8.0494 8.0495 8.1533 8.1533 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 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 0.0000 0.0000 k = 0.3333 0.1905-0.6434 ( 16401 PWs) bands (ev): -16.5109 -16.5109 -16.5004 -16.5004 -14.3427 -14.3427 -14.1875 -14.1875 -14.1452 -14.1452 -14.1392 -14.1392 -14.1375 -14.1375 -14.1033 -14.1033 -14.0878 -14.0878 -12.1219 -12.1219 -11.9930 -11.9930 -11.9370 -11.9370 -11.2323 -11.2323 -11.1767 -11.1767 -9.5698 -9.5698 -7.9848 -7.9848 -7.9305 -7.9305 -6.7185 -6.7185 -4.7462 -4.7462 -4.7060 -4.7060 -4.6977 -4.6977 -4.6174 -4.6174 -4.5704 -4.5704 -4.4990 -4.4990 -3.1242 -3.1242 -3.0886 -3.0886 -2.9731 -2.9731 -1.9895 -1.9895 -1.9322 -1.9322 -1.8170 -1.8170 -1.7238 -1.7238 -1.6605 -1.6605 -1.6096 -1.6096 -1.5538 -1.5538 -1.4852 -1.4852 -1.3885 -1.3885 -1.3106 -1.3106 -0.7768 -0.7768 -0.7058 -0.7058 -0.6099 -0.6099 -0.5838 -0.5838 -0.5028 -0.5028 -0.4397 -0.4397 -0.4170 -0.4170 -0.2778 -0.2778 -0.1613 -0.1613 0.2270 0.2270 0.3440 0.3440 1.0443 1.0443 1.0698 1.0698 1.1018 1.1018 1.1673 1.1673 1.1954 1.1954 1.2255 1.2255 1.9303 1.9303 1.9998 1.9998 2.0245 2.0245 2.0432 2.0432 2.2358 2.2358 2.2942 2.2942 4.5772 4.5772 4.9826 4.9826 5.0460 5.0460 5.9010 5.9010 6.2233 6.2233 6.2302 6.2302 6.2942 6.2942 6.3603 6.3603 6.5009 6.5009 7.9291 7.9291 7.9894 7.9894 8.1864 8.1864 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 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 0.0000 0.0000 k = 0.3333-0.5832-0.0000 ( 16371 PWs) bands (ev): -16.5064 -16.5064 -16.5046 -16.5046 -14.3376 -14.3376 -14.1790 -14.1790 -14.1635 -14.1635 -14.1523 -14.1523 -14.1202 -14.1202 -14.1094 -14.1094 -14.0830 -14.0830 -12.1224 -12.1224 -11.9883 -11.9883 -11.9399 -11.9399 -11.2339 -11.2339 -11.1767 -11.1767 -9.5572 -9.5572 -7.9736 -7.9736 -7.9600 -7.9600 -6.7198 -6.7198 -4.7180 -4.7180 -4.6683 -4.6683 -4.6575 -4.6575 -4.6404 -4.6404 -4.6299 -4.6299 -4.4995 -4.4995 -3.1070 -3.1070 -3.0552 -3.0552 -3.0126 -3.0126 -2.0149 -2.0149 -1.9337 -1.9337 -1.8307 -1.8307 -1.7138 -1.7138 -1.6790 -1.6790 -1.6176 -1.6176 -1.5407 -1.5407 -1.4489 -1.4489 -1.4226 -1.4226 -1.3545 -1.3545 -0.7777 -0.7777 -0.7189 -0.7189 -0.5729 -0.5729 -0.5177 -0.5177 -0.4947 -0.4947 -0.4658 -0.4658 -0.3836 -0.3836 -0.3149 -0.3149 -0.1790 -0.1790 0.2403 0.2403 0.3385 0.3385 1.0262 1.0262 1.0733 1.0733 1.0924 1.0924 1.1472 1.1472 1.1789 1.1789 1.2627 1.2627 1.9310 1.9310 1.9728 1.9728 2.0220 2.0220 2.0945 2.0945 2.1678 2.1678 2.3243 2.3243 4.6018 4.6018 5.0155 5.0155 5.0900 5.0900 5.9471 5.9471 6.2276 6.2276 6.2653 6.2653 6.2724 6.2724 6.2958 6.2958 6.4939 6.4939 7.9630 7.9630 7.9970 7.9970 8.1628 8.1628 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 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 0.0000 0.0000 k = 0.3333-0.5832 0.3884 ( 16364 PWs) bands (ev): -16.5070 -16.5070 -16.5040 -16.5040 -14.3400 -14.3400 -14.1794 -14.1794 -14.1698 -14.1698 -14.1479 -14.1479 -14.1159 -14.1159 -14.1097 -14.1097 -14.0817 -14.0817 -12.1207 -12.1207 -11.9905 -11.9905 -11.9413 -11.9413 -11.2345 -11.2345 -11.1749 -11.1749 -9.5581 -9.5581 -7.9713 -7.9713 -7.9603 -7.9603 -6.7188 -6.7188 -4.7185 -4.7185 -4.6942 -4.6942 -4.6742 -4.6742 -4.6230 -4.6230 -4.5984 -4.5984 -4.5116 -4.5116 -3.1221 -3.1221 -3.0455 -3.0455 -2.9898 -2.9898 -1.9830 -1.9830 -1.9764 -1.9764 -1.8335 -1.8335 -1.7004 -1.7004 -1.6736 -1.6736 -1.6115 -1.6115 -1.5613 -1.5613 -1.4597 -1.4597 -1.4265 -1.4265 -1.3336 -1.3336 -0.8394 -0.8394 -0.7293 -0.7293 -0.5812 -0.5812 -0.5375 -0.5375 -0.4977 -0.4977 -0.4499 -0.4499 -0.3451 -0.3451 -0.2840 -0.2840 -0.1628 -0.1628 0.2419 0.2419 0.3126 0.3126 1.0543 1.0543 1.0773 1.0773 1.0992 1.0992 1.1360 1.1360 1.1761 1.1761 1.2521 1.2521 1.9294 1.9294 1.9852 1.9852 2.0269 2.0269 2.1038 2.1038 2.1812 2.1812 2.3031 2.3031 4.5946 4.5946 4.9971 4.9971 5.0800 5.0800 5.9557 5.9557 6.2124 6.2124 6.2521 6.2521 6.2941 6.2941 6.3135 6.3135 6.5007 6.5007 7.9477 7.9477 8.0119 8.0119 8.1328 8.1328 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 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 0.0000 0.0000 k = 0.3333-0.5832-0.3884 ( 16364 PWs) bands (ev): -16.5070 -16.5070 -16.5040 -16.5040 -14.3400 -14.3400 -14.1794 -14.1794 -14.1698 -14.1698 -14.1479 -14.1479 -14.1159 -14.1159 -14.1097 -14.1097 -14.0817 -14.0817 -12.1207 -12.1207 -11.9905 -11.9905 -11.9413 -11.9413 -11.2345 -11.2345 -11.1749 -11.1749 -9.5581 -9.5581 -7.9713 -7.9713 -7.9603 -7.9603 -6.7188 -6.7188 -4.7185 -4.7185 -4.6942 -4.6942 -4.6742 -4.6742 -4.6230 -4.6230 -4.5984 -4.5984 -4.5116 -4.5116 -3.1221 -3.1221 -3.0455 -3.0455 -2.9898 -2.9898 -1.9830 -1.9830 -1.9764 -1.9764 -1.8335 -1.8335 -1.7004 -1.7004 -1.6736 -1.6736 -1.6115 -1.6115 -1.5613 -1.5613 -1.4597 -1.4597 -1.4265 -1.4265 -1.3336 -1.3336 -0.8394 -0.8394 -0.7293 -0.7293 -0.5812 -0.5812 -0.5375 -0.5375 -0.4977 -0.4977 -0.4499 -0.4499 -0.3451 -0.3451 -0.2840 -0.2840 -0.1628 -0.1628 0.2419 0.2419 0.3126 0.3126 1.0543 1.0543 1.0773 1.0773 1.0992 1.0992 1.1360 1.1360 1.1761 1.1761 1.2521 1.2521 1.9294 1.9294 1.9852 1.9852 2.0269 2.0269 2.1038 2.1038 2.1812 2.1812 2.3031 2.3031 4.5946 4.5946 4.9971 4.9971 5.0800 5.0800 5.9557 5.9557 6.2124 6.2124 6.2521 6.2521 6.2941 6.2941 6.3135 6.3135 6.5007 6.5007 7.9477 7.9477 8.0119 8.0119 8.1328 8.1328 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 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 0.0000 0.0000 the Fermi energy is 3.6601 ev ! total energy = -561.92843731 Ry Harris-Foulkes estimate = -561.92843731 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.84645850 Ry hartree contribution = 111.34772300 Ry xc contribution = -175.85129540 Ry ewald contribution = -369.57840640 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PCl5.save init_run : 3.98s CPU 4.09s WALL ( 1 calls) electrons : 139.26s CPU 140.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 116.77s CPU 117.87s WALL ( 12 calls) sum_band : 19.68s CPU 19.91s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 2.70s CPU 2.73s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.42s WALL ( 350 calls) cegterg : 109.67s CPU 110.65s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.64s WALL ( 168 calls) addusdens : 1.01s CPU 1.03s WALL ( 12 calls) Called by *egterg: h_psi : 71.94s CPU 72.88s WALL ( 594 calls) s_psi : 12.13s CPU 12.13s WALL ( 594 calls) g_psi : 0.11s CPU 0.11s WALL ( 412 calls) cdiaghg : 16.27s CPU 16.28s WALL ( 566 calls) cegterg:over : 4.40s CPU 4.38s WALL ( 412 calls) cegterg:upda : 3.16s CPU 3.15s WALL ( 412 calls) cegterg:last : 1.45s CPU 1.46s WALL ( 168 calls) cdiaghg:chol : 0.82s CPU 0.78s WALL ( 566 calls) cdiaghg:inve : 0.60s CPU 0.60s WALL ( 566 calls) cdiaghg:para : 1.14s CPU 1.16s WALL ( 1132 calls) Called by h_psi: h_psi:vloc : 51.26s CPU 52.20s WALL ( 594 calls) h_psi:vnl : 20.52s CPU 20.52s WALL ( 594 calls) add_vuspsi : 11.09s CPU 11.08s WALL ( 594 calls) General routines calbec : 13.18s CPU 13.17s WALL ( 762 calls) fft : 0.28s CPU 0.29s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 58.33s CPU 59.39s WALL ( 290112 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 34.30s CPU 35.17s WALL ( 290574 calls) PWSCF : 2m30.57s CPU 2m38.06s WALL This run was terminated on: 8:36:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=