Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:58 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 60 46 12 2816 1900 272 Max 61 47 13 2820 1920 279 Sum 4329 3339 921 202895 137631 19849 bravais-lattice index = 14 lattice parameter (alat) = 16.8115 a.u. unit-cell volume = 2883.1582 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 16.811502 celldm(2)= 1.000000 celldm(3)= 0.816073 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.668662 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.668662 0.743567 0.000000 ) a(3) = ( 0.000000 0.000000 0.816073 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.899262 -0.000000 ) b(2) = ( 0.000000 1.344869 -0.000000 ) b(3) = ( 0.000000 0.000000 1.225381 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 4 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1656692 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3717834 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4080364 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.1656692 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3717834 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4080364 ) 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= 10 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 0.4084602), wk = 0.0740741 k( 3) = ( 0.0000000 0.4482897 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4482897 0.4084602), wk = 0.1481481 k( 5) = ( 0.3333333 0.2997541 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.2997541 0.4084602), wk = 0.1481481 k( 7) = ( 0.3333333 0.7480438 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.7480438 0.4084602), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1485356 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1485356 0.4084602), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 202895 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 137631 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 480, 136) NL pseudopotentials 1.45 Mb ( 240, 396) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2820) G-vector shells 0.01 Mb ( 1440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.98 Mb ( 480, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.64 Mb ( 396, 2, 136) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 113.90802, renormalised to 114.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 89.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 5.4 total cpu time spent up to now is 24.4 secs total energy = -740.86195721 Ry Harris-Foulkes estimate = -741.35183268 Ry estimated scf accuracy < 0.63630342 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 4.7 total cpu time spent up to now is 33.7 secs total energy = -740.77107996 Ry Harris-Foulkes estimate = -741.87650775 Ry estimated scf accuracy < 3.07512501 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 3.7 total cpu time spent up to now is 42.4 secs total energy = -741.21095671 Ry Harris-Foulkes estimate = -741.24115306 Ry estimated scf accuracy < 0.06313955 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 5.5 total cpu time spent up to now is 51.7 secs total energy = -741.22476327 Ry Harris-Foulkes estimate = -741.22987922 Ry estimated scf accuracy < 0.01304024 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.4 total cpu time spent up to now is 59.3 secs total energy = -741.22741937 Ry Harris-Foulkes estimate = -741.22751740 Ry estimated scf accuracy < 0.00078114 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 4.4 total cpu time spent up to now is 68.2 secs total energy = -741.22751757 Ry Harris-Foulkes estimate = -741.22760796 Ry estimated scf accuracy < 0.00028678 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.0 secs total energy = -741.22756018 Ry Harris-Foulkes estimate = -741.22755850 Ry estimated scf accuracy < 0.00000162 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -741.22756100 Ry Harris-Foulkes estimate = -741.22756104 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs total energy = -741.22756107 Ry Harris-Foulkes estimate = -741.22756106 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 2.1 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17227 PWs) bands (ev): -22.2079 -22.2079 -22.2034 -22.2034 -22.1992 -22.1992 -22.1975 -22.1975 -11.4362 -11.4362 -11.0421 -11.0421 -11.0379 -11.0379 -10.9469 -10.9469 -10.3819 -10.3819 -10.3806 -10.3806 -10.3745 -10.3745 -10.3551 -10.3551 -6.9811 -6.9811 -6.9122 -6.9122 -6.9112 -6.9112 -6.8895 -6.8895 -6.1596 -6.1596 -6.1023 -6.1023 -6.0637 -6.0637 -6.0587 -6.0587 -6.0339 -6.0339 -6.0329 -6.0329 -6.0278 -6.0278 -6.0150 -6.0150 -2.0681 -2.0681 -0.7900 -0.7900 -0.4691 -0.4691 -0.4580 -0.4580 -0.3000 -0.3000 -0.2510 -0.2510 -0.0784 -0.0784 -0.0474 -0.0474 -0.0313 -0.0313 -0.0227 -0.0227 0.5530 0.5530 0.8264 0.8264 0.8706 0.8706 1.0022 1.0022 1.2015 1.2015 1.2215 1.2215 1.4067 1.4067 1.4571 1.4571 1.5705 1.5705 1.7576 1.7576 1.7855 1.7855 1.8118 1.8118 1.8477 1.8477 1.8932 1.8932 1.9538 1.9538 1.9949 1.9949 2.0501 2.0501 2.1337 2.1337 2.1634 2.1634 2.2084 2.2084 2.2301 2.2301 2.3857 2.3857 3.3441 3.3441 3.5394 3.5394 6.5436 6.5436 7.8288 7.8288 8.5065 8.5065 8.8903 8.8903 9.2947 9.2947 9.3343 9.3343 9.3601 9.3601 9.4747 9.4747 9.4797 9.4797 9.5059 9.5059 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 0.2103 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4085 ( 17217 PWs) bands (ev): -22.2067 -22.2067 -22.2045 -22.2045 -22.1987 -22.1987 -22.1979 -22.1979 -11.3623 -11.3623 -11.1813 -11.1813 -11.0003 -11.0003 -10.9399 -10.9399 -10.3883 -10.3883 -10.3876 -10.3876 -10.3675 -10.3675 -10.3591 -10.3591 -6.9574 -6.9574 -6.9237 -6.9237 -6.8956 -6.8956 -6.8860 -6.8860 -6.1362 -6.1362 -6.0892 -6.0892 -6.0672 -6.0672 -6.0374 -6.0374 -6.0313 -6.0313 -6.0219 -6.0219 -6.0157 -6.0157 -6.0140 -6.0140 -1.8156 -1.8156 -1.2315 -1.2315 -0.4399 -0.4399 -0.4158 -0.4158 -0.1696 -0.1696 -0.1490 -0.1490 -0.0997 -0.0997 -0.0593 -0.0593 -0.0015 -0.0015 0.1315 0.1315 0.3756 0.3756 0.4671 0.4671 0.9116 0.9116 0.9481 0.9481 1.0442 1.0442 1.1162 1.1162 1.4465 1.4465 1.5898 1.5898 1.6462 1.6462 1.7612 1.7612 1.7881 1.7881 1.7942 1.7942 1.8738 1.8738 1.8942 1.8942 1.9472 1.9472 1.9845 1.9845 2.0340 2.0340 2.0615 2.0615 2.1669 2.1669 2.2304 2.2304 2.2618 2.2618 2.3169 2.3169 3.2281 3.2281 3.2774 3.2774 7.1988 7.1988 8.2510 8.2510 8.4017 8.4017 8.8997 8.8997 9.0937 9.0937 9.3425 9.3425 9.6612 9.6612 9.8196 9.8198 9.8333 9.8333 9.8523 9.8523 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 0.9993 0.9993 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4483-0.0000 ( 17206 PWs) bands (ev): -22.2064 -22.2064 -22.2041 -22.2041 -22.1991 -22.1991 -22.1983 -22.1983 -11.3635 -11.3635 -11.1825 -11.1825 -11.0031 -11.0031 -10.9395 -10.9395 -10.4008 -10.4008 -10.3972 -10.3972 -10.3543 -10.3543 -10.3426 -10.3426 -6.9550 -6.9550 -6.9229 -6.9229 -6.8980 -6.8980 -6.8903 -6.8903 -6.1314 -6.1314 -6.0885 -6.0885 -6.0679 -6.0679 -6.0423 -6.0423 -6.0334 -6.0334 -6.0281 -6.0281 -6.0177 -6.0177 -6.0081 -6.0081 -1.7976 -1.7976 -1.2171 -1.2171 -0.4348 -0.4348 -0.4247 -0.4247 -0.1588 -0.1588 -0.1376 -0.1376 -0.0979 -0.0979 -0.0504 -0.0504 0.0181 0.0181 0.1334 0.1334 0.3846 0.3846 0.4679 0.4679 0.8561 0.8561 0.9251 0.9251 1.0379 1.0379 1.1155 1.1155 1.4478 1.4478 1.5550 1.5550 1.6450 1.6450 1.6961 1.6961 1.7662 1.7662 1.7873 1.7873 1.8189 1.8189 1.8714 1.8714 1.9247 1.9247 1.9723 1.9723 2.0478 2.0478 2.1240 2.1240 2.1576 2.1576 2.2530 2.2530 2.2986 2.2986 2.3547 2.3547 3.2964 3.2964 3.3013 3.3013 7.2739 7.2739 8.2057 8.2057 8.4050 8.4050 8.6905 8.6905 9.1056 9.1056 9.1356 9.1356 9.5672 9.5672 9.7428 9.7429 9.7720 9.7720 9.9022 9.9023 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 0.8987 0.8987 0.8613 0.8613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4483 0.4085 ( 17219 PWs) bands (ev): -22.2057 -22.2057 -22.2046 -22.2046 -22.1989 -22.1989 -22.1985 -22.1985 -11.3048 -11.3048 -11.1950 -11.1950 -11.0369 -11.0369 -10.9780 -10.9780 -10.4045 -10.4045 -10.4029 -10.4029 -10.3487 -10.3487 -10.3433 -10.3433 -6.9370 -6.9370 -6.9190 -6.9190 -6.8918 -6.8918 -6.8863 -6.8863 -6.1105 -6.1105 -6.0846 -6.0846 -6.0437 -6.0437 -6.0383 -6.0383 -6.0280 -6.0280 -6.0235 -6.0235 -6.0074 -6.0074 -6.0024 -6.0024 -1.6247 -1.6247 -1.3279 -1.3279 -0.3759 -0.3759 -0.3509 -0.3509 -0.2191 -0.2191 -0.2038 -0.2038 -0.0952 -0.0952 -0.0067 -0.0067 0.0618 0.0618 0.2004 0.2004 0.3246 0.3246 0.4317 0.4317 0.7738 0.7738 0.8666 0.8666 0.8964 0.8964 1.0236 1.0236 1.4578 1.4578 1.5001 1.5001 1.6172 1.6172 1.6892 1.6892 1.7231 1.7231 1.7515 1.7515 1.8153 1.8153 1.8578 1.8578 1.9251 1.9251 1.9593 1.9593 2.0133 2.0133 2.0702 2.0702 2.0855 2.0855 2.1535 2.1535 2.2724 2.2724 2.3165 2.3165 3.2586 3.2586 3.3989 3.3989 7.8161 7.8161 8.4961 8.4961 8.6942 8.6942 8.9121 8.9121 9.1797 9.1797 9.2460 9.2460 9.8475 9.8475 9.9276 9.9276 10.0914 10.0914 10.1139 10.1139 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 0.9930 0.9930 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2998-0.0000 ( 17206 PWs) bands (ev): -22.2064 -22.2064 -22.2041 -22.2041 -22.1991 -22.1991 -22.1983 -22.1983 -11.3635 -11.3635 -11.1825 -11.1825 -11.0031 -11.0031 -10.9395 -10.9395 -10.4008 -10.4008 -10.3972 -10.3972 -10.3543 -10.3543 -10.3426 -10.3426 -6.9550 -6.9550 -6.9229 -6.9229 -6.8980 -6.8980 -6.8903 -6.8903 -6.1314 -6.1314 -6.0885 -6.0885 -6.0679 -6.0679 -6.0423 -6.0423 -6.0334 -6.0334 -6.0281 -6.0281 -6.0177 -6.0177 -6.0081 -6.0081 -1.7976 -1.7976 -1.2171 -1.2171 -0.4348 -0.4348 -0.4247 -0.4247 -0.1588 -0.1588 -0.1376 -0.1376 -0.0979 -0.0979 -0.0504 -0.0504 0.0181 0.0181 0.1334 0.1334 0.3846 0.3846 0.4679 0.4679 0.8561 0.8561 0.9251 0.9251 1.0379 1.0379 1.1155 1.1155 1.4478 1.4478 1.5550 1.5550 1.6450 1.6450 1.6961 1.6961 1.7662 1.7662 1.7873 1.7873 1.8189 1.8189 1.8714 1.8714 1.9247 1.9247 1.9723 1.9723 2.0478 2.0478 2.1240 2.1240 2.1576 2.1576 2.2530 2.2530 2.2986 2.2986 2.3547 2.3547 3.2964 3.2964 3.3013 3.3013 7.2739 7.2739 8.2057 8.2057 8.4050 8.4050 8.6905 8.6905 9.1056 9.1056 9.1356 9.1356 9.5672 9.5672 9.7429 9.7429 9.7720 9.7720 9.9022 9.9022 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 0.8987 0.8987 0.8613 0.8613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2998 0.4085 ( 17219 PWs) bands (ev): -22.2057 -22.2057 -22.2046 -22.2046 -22.1989 -22.1989 -22.1985 -22.1985 -11.3048 -11.3048 -11.1950 -11.1950 -11.0369 -11.0369 -10.9780 -10.9780 -10.4045 -10.4045 -10.4029 -10.4029 -10.3487 -10.3487 -10.3433 -10.3433 -6.9370 -6.9370 -6.9190 -6.9190 -6.8918 -6.8918 -6.8863 -6.8863 -6.1105 -6.1105 -6.0846 -6.0846 -6.0437 -6.0437 -6.0383 -6.0383 -6.0280 -6.0280 -6.0235 -6.0235 -6.0074 -6.0074 -6.0024 -6.0024 -1.6247 -1.6247 -1.3279 -1.3279 -0.3759 -0.3759 -0.3509 -0.3509 -0.2191 -0.2191 -0.2038 -0.2038 -0.0952 -0.0952 -0.0067 -0.0067 0.0618 0.0618 0.2004 0.2004 0.3246 0.3246 0.4317 0.4317 0.7738 0.7738 0.8666 0.8666 0.8964 0.8964 1.0236 1.0236 1.4578 1.4578 1.5001 1.5001 1.6172 1.6172 1.6892 1.6892 1.7231 1.7231 1.7515 1.7515 1.8153 1.8153 1.8578 1.8578 1.9251 1.9251 1.9593 1.9593 2.0133 2.0133 2.0702 2.0702 2.0855 2.0855 2.1535 2.1535 2.2724 2.2724 2.3165 2.3165 3.2586 3.2586 3.3989 3.3989 7.8161 7.8161 8.4961 8.4961 8.6942 8.6942 8.9121 8.9121 9.1797 9.1797 9.2460 9.2460 9.8475 9.8475 9.9276 9.9276 10.0914 10.0914 10.1139 10.1139 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 0.9930 0.9930 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7480-0.0000 ( 17222 PWs) bands (ev): -22.2051 -22.2051 -22.2044 -22.2044 -22.2003 -22.2003 -22.1979 -22.1979 -11.3690 -11.3690 -11.1791 -11.1791 -11.0028 -11.0028 -10.9404 -10.9404 -10.4187 -10.4187 -10.3888 -10.3888 -10.3673 -10.3673 -10.3137 -10.3137 -6.9570 -6.9570 -6.9203 -6.9203 -6.9057 -6.9057 -6.8864 -6.8864 -6.1357 -6.1357 -6.0837 -6.0837 -6.0666 -6.0666 -6.0599 -6.0599 -6.0267 -6.0267 -6.0208 -6.0208 -6.0165 -6.0165 -6.0145 -6.0145 -1.8145 -1.8145 -1.1824 -1.1824 -0.4200 -0.4200 -0.4161 -0.4161 -0.1475 -0.1475 -0.1239 -0.1239 -0.0911 -0.0911 -0.0456 -0.0456 0.0013 0.0013 0.1435 0.1435 0.3792 0.3792 0.4778 0.4778 0.8358 0.8358 0.9479 0.9479 1.0373 1.0373 1.1114 1.1114 1.4436 1.4436 1.4770 1.4770 1.6413 1.6413 1.7151 1.7151 1.7487 1.7487 1.7791 1.7791 1.7919 1.7919 1.8675 1.8675 1.9208 1.9208 1.9671 1.9671 2.0488 2.0488 2.0839 2.0839 2.1323 2.1323 2.2741 2.2741 2.3430 2.3430 2.3738 2.3738 3.2273 3.2273 3.3825 3.3825 7.4736 7.4736 8.2363 8.2363 8.3794 8.3794 8.9007 8.9007 9.0019 9.0019 9.1979 9.1979 9.3577 9.3577 9.5823 9.5823 9.8305 9.8305 9.9632 9.9632 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 0.9993 0.9993 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7480 0.4085 ( 17218 PWs) bands (ev): -22.2049 -22.2049 -22.2046 -22.2046 -22.1997 -22.1997 -22.1985 -22.1985 -11.3095 -11.3095 -11.1950 -11.1950 -11.0368 -11.0368 -10.9767 -10.9767 -10.4179 -10.4179 -10.4030 -10.4030 -10.3484 -10.3484 -10.3228 -10.3228 -6.9371 -6.9371 -6.9149 -6.9149 -6.8999 -6.8999 -6.8866 -6.8866 -6.1106 -6.1106 -6.0812 -6.0812 -6.0495 -6.0495 -6.0446 -6.0446 -6.0275 -6.0275 -6.0212 -6.0212 -6.0076 -6.0076 -6.0034 -6.0034 -1.6242 -1.6242 -1.3026 -1.3026 -0.3806 -0.3806 -0.3479 -0.3479 -0.2000 -0.2000 -0.1726 -0.1726 -0.1066 -0.1066 -0.0039 -0.0039 0.0891 0.0891 0.2065 0.2065 0.3006 0.3006 0.4289 0.4289 0.7717 0.7717 0.8473 0.8473 0.9055 0.9055 1.0124 1.0124 1.4404 1.4404 1.4556 1.4556 1.6156 1.6156 1.6795 1.6795 1.7015 1.7015 1.7382 1.7382 1.7492 1.7492 1.8514 1.8514 1.9197 1.9197 1.9311 1.9311 1.9935 1.9935 2.0767 2.0767 2.0978 2.0978 2.1707 2.1707 2.3153 2.3153 2.3562 2.3562 3.3359 3.3359 3.4206 3.4206 7.8028 7.8028 8.5500 8.5500 8.6087 8.6087 9.0546 9.0547 9.1114 9.1114 9.1835 9.1835 9.7797 9.7797 9.9492 9.9492 9.9844 9.9844 10.2371 10.2375 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 0.3272 0.3272 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1485-0.0000 ( 17242 PWs) bands (ev): -22.2065 -22.2065 -22.2033 -22.2033 -22.2007 -22.2007 -22.1975 -22.1975 -11.4422 -11.4422 -11.0420 -11.0420 -11.0380 -11.0380 -10.9469 -10.9469 -10.4158 -10.4158 -10.3822 -10.3822 -10.3742 -10.3742 -10.3065 -10.3065 -6.9807 -6.9807 -6.9270 -6.9270 -6.9019 -6.9019 -6.8909 -6.8909 -6.1581 -6.1581 -6.1040 -6.1040 -6.0712 -6.0712 -6.0666 -6.0666 -6.0406 -6.0406 -6.0305 -6.0305 -6.0200 -6.0200 -6.0174 -6.0174 -2.0674 -2.0674 -0.7763 -0.7763 -0.4656 -0.4656 -0.4541 -0.4541 -0.2926 -0.2926 -0.1685 -0.1685 -0.0786 -0.0786 -0.0467 -0.0467 -0.0436 -0.0436 0.0143 0.0143 0.5580 0.5580 0.8274 0.8274 0.8887 0.8887 1.0139 1.0139 1.1925 1.1925 1.2183 1.2183 1.4023 1.4023 1.4577 1.4577 1.5740 1.5740 1.5937 1.5937 1.7193 1.7193 1.8125 1.8125 1.8304 1.8304 1.9019 1.9019 1.9484 1.9484 2.0040 2.0040 2.0808 2.0808 2.0930 2.0930 2.0999 2.0999 2.1578 2.1578 2.3345 2.3345 2.3602 2.3602 3.3419 3.3419 3.5831 3.5831 7.0410 7.0410 7.8162 7.8162 8.5652 8.5652 8.6107 8.6107 8.8888 8.8888 8.9434 8.9434 9.1954 9.1954 9.3507 9.3507 9.4648 9.4648 9.9224 9.9224 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 0.2389 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1485 0.4085 ( 17219 PWs) bands (ev): -22.2056 -22.2056 -22.2040 -22.2040 -22.1999 -22.1999 -22.1983 -22.1983 -11.3678 -11.3678 -11.1846 -11.1846 -11.0001 -11.0001 -10.9389 -10.9389 -10.4139 -10.4139 -10.3971 -10.3971 -10.3541 -10.3541 -10.3219 -10.3219 -6.9552 -6.9552 -6.9219 -6.9219 -6.9030 -6.9030 -6.8913 -6.8913 -6.1315 -6.1315 -6.0866 -6.0866 -6.0684 -6.0684 -6.0534 -6.0534 -6.0341 -6.0341 -6.0263 -6.0263 -6.0183 -6.0183 -6.0088 -6.0088 -1.7989 -1.7989 -1.1963 -1.1963 -0.4261 -0.4261 -0.4201 -0.4201 -0.1463 -0.1463 -0.1260 -0.1260 -0.0986 -0.0986 -0.0434 -0.0434 0.0197 0.0197 0.1405 0.1405 0.3876 0.3876 0.4703 0.4703 0.8519 0.8519 0.8936 0.8936 1.0450 1.0450 1.1109 1.1109 1.4476 1.4476 1.5032 1.5032 1.6435 1.6435 1.6945 1.6945 1.7362 1.7362 1.7853 1.7853 1.7929 1.7929 1.8296 1.8296 1.9130 1.9130 1.9629 1.9629 2.0742 2.0742 2.1253 2.1253 2.1486 2.1486 2.2833 2.2833 2.3343 2.3343 2.3703 2.3703 3.2973 3.2973 3.3548 3.3548 7.4161 7.4161 8.1856 8.1856 8.4003 8.4003 8.6946 8.6946 9.0437 9.0437 9.1512 9.1512 9.3537 9.3537 9.5914 9.5914 9.7885 9.7885 10.0384 10.0385 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 0.8927 0.8927 0.1081 0.1081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3261 ev ! total energy = -741.22756107 Ry Harris-Foulkes estimate = -741.22756107 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -324.22289902 Ry hartree contribution = 224.19169921 Ry xc contribution = -245.01481100 Ry ewald contribution = -396.18074773 Ry smearing contrib. (-TS) = -0.00080252 Ry convergence has been achieved in 10 iterations Writing output data file Rb2CuxBrClx2.save init_run : 3.16s CPU 3.36s WALL ( 1 calls) electrons : 90.88s CPU 91.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.55s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 77.11s CPU 77.75s WALL ( 11 calls) sum_band : 11.68s CPU 11.81s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 2.03s CPU 2.07s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.19s WALL ( 230 calls) cegterg : 74.18s CPU 74.75s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.39s WALL ( 110 calls) addusdens : 1.37s CPU 1.39s WALL ( 11 calls) Called by *egterg: h_psi : 46.58s CPU 47.10s WALL ( 558 calls) s_psi : 4.62s CPU 4.66s WALL ( 558 calls) g_psi : 0.09s CPU 0.08s WALL ( 438 calls) cdiaghg : 16.20s CPU 16.23s WALL ( 538 calls) cegterg:over : 3.37s CPU 3.32s WALL ( 438 calls) cegterg:upda : 2.45s CPU 2.52s WALL ( 438 calls) cegterg:last : 0.94s CPU 0.96s WALL ( 110 calls) cdiaghg:chol : 0.70s CPU 0.78s WALL ( 538 calls) cdiaghg:inve : 0.66s CPU 0.60s WALL ( 538 calls) cdiaghg:para : 1.26s CPU 1.17s WALL ( 1076 calls) Called by h_psi: h_psi:vloc : 37.40s CPU 37.88s WALL ( 558 calls) h_psi:vnl : 9.02s CPU 9.09s WALL ( 558 calls) add_vuspsi : 4.74s CPU 4.77s WALL ( 558 calls) General routines calbec : 5.82s CPU 5.88s WALL ( 668 calls) fft : 0.20s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 42.52s CPU 43.07s WALL ( 191776 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 22.55s CPU 22.93s WALL ( 192199 calls) PWSCF : 1m40.99s CPU 1m44.94s WALL This run was terminated on: 4:16:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=