Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 83 22 7559 3274 471 Max 146 84 23 7563 3295 476 Sum 5235 2999 823 272173 118211 17051 bravais-lattice index = 14 lattice parameter (alat) = 15.5308 a.u. unit-cell volume = 2802.5839 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 15.530780 celldm(2)= 1.000000 celldm(3)= 0.888236 celldm(4)= 0.060427 celldm(5)= 0.060427 celldm(6)= -0.528603 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.528603 0.848869 0.000000 ) a(3) = ( 0.053674 0.096653 0.881329 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.622714 -0.129193 ) b(2) = ( 0.000000 1.178038 -0.129193 ) b(3) = ( 0.000000 0.000000 1.134650 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 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 0.3782167), wk = 0.0740741 k( 3) = ( 0.0000000 0.3926792 -0.0430642), wk = 0.0740741 k( 4) = ( 0.0000000 0.3926792 0.3351525), wk = 0.0740741 k( 5) = ( 0.0000000 0.3926792 -0.4212809), wk = 0.0740741 k( 6) = ( 0.3333333 0.2075714 -0.0430642), wk = 0.0740741 k( 7) = ( 0.3333333 0.2075714 0.3351525), wk = 0.0740741 k( 8) = ( 0.3333333 0.2075714 -0.4212809), wk = 0.0740741 k( 9) = ( 0.3333333 0.6002506 -0.0861284), wk = 0.0740741 k( 10) = ( 0.3333333 0.6002506 0.2920883), wk = 0.0740741 k( 11) = ( 0.3333333 0.6002506 -0.4643451), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1851079 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1851079 0.3782167), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1851079 -0.3782167), 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: 272173 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 118211 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 832, 148) NL pseudopotentials 3.48 Mb ( 416, 548) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7560) G-vector shells 0.06 Mb ( 7441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.52 Mb ( 832, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 2.48 Mb ( 548, 2, 148) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.99959, renormalised to 124.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 4.5 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 total cpu time spent up to now is 29.4 secs total energy = -480.63842891 Ry Harris-Foulkes estimate = -483.26098217 Ry estimated scf accuracy < 3.58691440 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.7 secs total energy = -481.14564898 Ry Harris-Foulkes estimate = -483.64296551 Ry estimated scf accuracy < 5.41969715 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -482.16707770 Ry Harris-Foulkes estimate = -482.41753004 Ry estimated scf accuracy < 0.65218816 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.1 secs total energy = -482.30151118 Ry Harris-Foulkes estimate = -482.32093971 Ry estimated scf accuracy < 0.04633509 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 3.2 total cpu time spent up to now is 97.1 secs total energy = -482.31000100 Ry Harris-Foulkes estimate = -482.31632536 Ry estimated scf accuracy < 0.01242250 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.8 total cpu time spent up to now is 114.6 secs total energy = -482.31271610 Ry Harris-Foulkes estimate = -482.31514031 Ry estimated scf accuracy < 0.00699844 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -482.31372694 Ry Harris-Foulkes estimate = -482.31376962 Ry estimated scf accuracy < 0.00012077 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 3.4 total cpu time spent up to now is 147.7 secs total energy = -482.31377998 Ry Harris-Foulkes estimate = -482.31379078 Ry estimated scf accuracy < 0.00002372 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 163.7 secs total energy = -482.31378418 Ry Harris-Foulkes estimate = -482.31378787 Ry estimated scf accuracy < 0.00001002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 177.9 secs total energy = -482.31378581 Ry Harris-Foulkes estimate = -482.31378612 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 194.6 secs total energy = -482.31378602 Ry Harris-Foulkes estimate = -482.31378609 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 209.6 secs total energy = -482.31378606 Ry Harris-Foulkes estimate = -482.31378606 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 224.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14787 PWs) bands (ev): -17.3692 -17.3692 -17.2498 -17.2498 -16.5376 -16.5376 -16.5108 -16.5108 -16.3898 -16.3898 -16.3740 -16.3740 -14.6253 -14.6253 -14.5638 -14.5638 -14.5258 -14.5258 -14.5130 -14.5130 -11.6249 -11.6249 -11.6243 -11.6243 -11.4494 -11.4494 -11.4048 -11.4048 -9.5888 -9.5888 -9.3546 -9.3546 -8.5847 -8.5847 -8.5374 -8.5374 -8.0652 -8.0652 -8.0488 -8.0488 -5.9345 -5.9345 -5.9211 -5.9211 -4.9983 -4.9983 -4.8653 -4.8653 -3.7051 -3.7051 -3.2839 -3.2839 -3.1457 -3.1457 -3.1265 -3.1265 -3.1070 -3.1070 -2.6630 -2.6630 -2.6303 -2.6303 -2.4241 -2.4241 -2.3102 -2.3102 -2.1821 -2.1821 -1.9113 -1.9113 -1.7357 -1.7357 -1.6341 -1.6341 -1.6329 -1.6329 -1.0970 -1.0970 -1.0176 -1.0176 -0.8975 -0.8975 -0.5637 -0.5637 -0.3926 -0.3926 -0.1377 -0.1377 0.4613 0.4613 0.5199 0.5199 0.6747 0.6747 0.7189 0.7189 1.0702 1.0702 1.1176 1.1176 1.6155 1.6155 1.6506 1.6506 2.0434 2.0434 2.1446 2.1446 2.1797 2.1797 2.2696 2.2696 2.3464 2.3464 2.3986 2.3986 2.4440 2.4440 2.7986 2.7986 2.9250 2.9250 3.0936 3.0936 4.7440 4.7440 4.9830 4.9830 5.0114 5.0114 5.0260 5.0260 5.5629 5.5629 6.2883 6.2883 6.6692 6.6692 6.7123 6.7123 6.7546 6.7546 7.2380 7.2380 7.3145 7.3145 7.8041 7.8041 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 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 0.3782 ( 14784 PWs) bands (ev): -17.3402 -17.3402 -17.2805 -17.2805 -16.5313 -16.5313 -16.5180 -16.5180 -16.3848 -16.3848 -16.3768 -16.3768 -14.6106 -14.6106 -14.5801 -14.5801 -14.5226 -14.5226 -14.5160 -14.5160 -11.6248 -11.6248 -11.6245 -11.6245 -11.4383 -11.4383 -11.4160 -11.4160 -9.5330 -9.5330 -9.4160 -9.4160 -8.5734 -8.5734 -8.5497 -8.5497 -8.0613 -8.0613 -8.0531 -8.0531 -5.9312 -5.9312 -5.9245 -5.9245 -4.9598 -4.9598 -4.8941 -4.8941 -3.5079 -3.5079 -3.2800 -3.2800 -3.1567 -3.1567 -3.1300 -3.1300 -3.1201 -3.1201 -2.9105 -2.9105 -2.5937 -2.5937 -2.4762 -2.4762 -2.2985 -2.2985 -2.1206 -2.1206 -1.8562 -1.8562 -1.7137 -1.7137 -1.6785 -1.6785 -1.6295 -1.6295 -1.0576 -1.0576 -1.0081 -1.0081 -0.7631 -0.7631 -0.5476 -0.5476 -0.5101 -0.5101 -0.3297 -0.3297 0.4786 0.4786 0.5103 0.5103 0.6842 0.6842 0.7008 0.7008 1.0867 1.0867 1.1095 1.1095 1.7534 1.7534 1.8966 1.8966 2.0107 2.0107 2.1348 2.1348 2.1790 2.1790 2.2002 2.2002 2.3376 2.3376 2.4058 2.4058 2.4485 2.4485 2.6059 2.6059 2.8227 2.8227 2.9287 2.9287 4.7672 4.7672 4.8848 4.8848 5.0057 5.0057 5.0167 5.0167 5.7321 5.7321 6.1009 6.1009 6.6824 6.6824 6.7155 6.7155 6.9080 6.9080 7.1515 7.1515 7.4680 7.4680 7.7212 7.7212 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 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 0.3927-0.0431 ( 14746 PWs) bands (ev): -17.3517 -17.3517 -17.2406 -17.2406 -16.5581 -16.5581 -16.5169 -16.5169 -16.4040 -16.4040 -16.3943 -16.3943 -14.6089 -14.6089 -14.5573 -14.5573 -14.5097 -14.5097 -14.4912 -14.4912 -11.6139 -11.6139 -11.5942 -11.5942 -11.4931 -11.4931 -11.4499 -11.4499 -9.5805 -9.5805 -9.3546 -9.3546 -8.5497 -8.5497 -8.5279 -8.5279 -8.0827 -8.0827 -8.0688 -8.0688 -5.9460 -5.9460 -5.9327 -5.9327 -4.8335 -4.8335 -4.7838 -4.7838 -3.7528 -3.7528 -3.5076 -3.5076 -3.4718 -3.4718 -3.1573 -3.1573 -3.1219 -3.1219 -2.8004 -2.8004 -2.5641 -2.5641 -2.4222 -2.4222 -2.2718 -2.2718 -2.1799 -2.1799 -1.9557 -1.9557 -1.8223 -1.8223 -1.3177 -1.3177 -1.2300 -1.2300 -1.0207 -1.0207 -0.9750 -0.9750 -0.7681 -0.7681 -0.5004 -0.5004 -0.3933 -0.3933 -0.2220 -0.2220 0.4006 0.4006 0.4641 0.4641 0.6879 0.6879 0.8717 0.8717 1.0266 1.0266 1.0723 1.0723 1.5282 1.5282 1.8081 1.8081 1.9140 1.9140 1.9592 1.9592 2.1359 2.1359 2.2216 2.2216 2.2774 2.2774 2.4135 2.4135 2.4685 2.4685 2.7077 2.7077 2.8594 2.8594 3.1069 3.1069 4.6148 4.6148 4.8359 4.8359 5.0519 5.0519 5.1517 5.1517 6.0051 6.0051 6.1439 6.1439 6.8271 6.8271 6.8429 6.8429 6.9601 6.9601 7.1182 7.1182 7.3424 7.3424 7.7098 7.7098 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 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 0.3927 0.3352 ( 14768 PWs) bands (ev): -17.3239 -17.3239 -17.2694 -17.2694 -16.5496 -16.5496 -16.5264 -16.5264 -16.4011 -16.4011 -16.3957 -16.3957 -14.5957 -14.5957 -14.5700 -14.5700 -14.5085 -14.5085 -14.4941 -14.4941 -11.6096 -11.6096 -11.5979 -11.5979 -11.4850 -11.4850 -11.4590 -11.4590 -9.5262 -9.5262 -9.4159 -9.4159 -8.5415 -8.5415 -8.5350 -8.5350 -8.0790 -8.0790 -8.0726 -8.0726 -5.9436 -5.9436 -5.9352 -5.9352 -4.8303 -4.8303 -4.7809 -4.7809 -3.5681 -3.5681 -3.5105 -3.5105 -3.4104 -3.4104 -3.1892 -3.1892 -3.1028 -3.1028 -2.9372 -2.9372 -2.6094 -2.6094 -2.5061 -2.5061 -2.2885 -2.2885 -2.1659 -2.1659 -1.9041 -1.9041 -1.8690 -1.8690 -1.2765 -1.2765 -1.2612 -1.2612 -0.9890 -0.9890 -0.9616 -0.9616 -0.6604 -0.6604 -0.5151 -0.5151 -0.4740 -0.4740 -0.3329 -0.3329 0.4113 0.4113 0.4583 0.4583 0.7000 0.7000 0.8421 0.8421 1.0438 1.0438 1.0691 1.0691 1.7351 1.7351 1.8517 1.8517 1.8802 1.8802 2.0770 2.0770 2.1511 2.1511 2.1743 2.1743 2.2202 2.2202 2.2790 2.2790 2.4774 2.4774 2.6513 2.6513 2.8477 2.8477 2.9375 2.9375 4.7497 4.7497 4.8544 4.8544 4.9585 4.9585 5.0347 5.0347 5.9760 5.9760 6.1618 6.1618 6.7704 6.7704 6.8931 6.8931 7.0347 7.0347 7.1018 7.1018 7.3765 7.3765 7.7962 7.7962 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 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 0.3927-0.4213 ( 14767 PWs) bands (ev): -17.3249 -17.3249 -17.2681 -17.2681 -16.5501 -16.5501 -16.5279 -16.5279 -16.3997 -16.3997 -16.3954 -16.3954 -14.5973 -14.5973 -14.5690 -14.5690 -14.5114 -14.5114 -14.4905 -14.4905 -11.6081 -11.6081 -11.6002 -11.6002 -11.4802 -11.4802 -11.4631 -11.4631 -9.5282 -9.5282 -9.4131 -9.4131 -8.5502 -8.5502 -8.5267 -8.5267 -8.0830 -8.0830 -8.0686 -8.0686 -5.9427 -5.9427 -5.9360 -5.9360 -4.8169 -4.8169 -4.8010 -4.8010 -3.6283 -3.6283 -3.5090 -3.5090 -3.3624 -3.3624 -3.1897 -3.1897 -3.1351 -3.1351 -2.8862 -2.8862 -2.5931 -2.5931 -2.5443 -2.5443 -2.2422 -2.2422 -2.1535 -2.1535 -1.9414 -1.9414 -1.8298 -1.8298 -1.3062 -1.3062 -1.2217 -1.2217 -0.9993 -0.9993 -0.9571 -0.9571 -0.7002 -0.7002 -0.5257 -0.5257 -0.4601 -0.4601 -0.3306 -0.3306 0.4238 0.4238 0.4397 0.4397 0.7314 0.7314 0.8021 0.8021 1.0432 1.0432 1.0643 1.0643 1.6674 1.6674 1.8582 1.8582 1.9978 1.9978 2.0458 2.0458 2.0754 2.0754 2.1880 2.1880 2.2633 2.2633 2.3427 2.3427 2.4251 2.4251 2.6740 2.6740 2.8064 2.8064 2.9303 2.9303 4.6353 4.6353 4.8175 4.8175 5.0191 5.0191 5.1164 5.1164 6.0311 6.0311 6.1253 6.1253 6.7835 6.7835 6.8763 6.8763 7.0428 7.0428 7.1215 7.1215 7.5416 7.5416 7.5891 7.5891 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 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 0.2076-0.0431 ( 14746 PWs) bands (ev): -17.3517 -17.3517 -17.2406 -17.2406 -16.5581 -16.5581 -16.5169 -16.5169 -16.4040 -16.4040 -16.3943 -16.3943 -14.6089 -14.6089 -14.5573 -14.5573 -14.5097 -14.5097 -14.4913 -14.4913 -11.6139 -11.6139 -11.5942 -11.5942 -11.4931 -11.4931 -11.4499 -11.4499 -9.5805 -9.5805 -9.3546 -9.3546 -8.5497 -8.5497 -8.5279 -8.5279 -8.0827 -8.0827 -8.0688 -8.0688 -5.9460 -5.9460 -5.9327 -5.9327 -4.8335 -4.8335 -4.7838 -4.7838 -3.7528 -3.7528 -3.5076 -3.5076 -3.4719 -3.4719 -3.1573 -3.1573 -3.1219 -3.1219 -2.8004 -2.8004 -2.5640 -2.5640 -2.4221 -2.4221 -2.2718 -2.2718 -2.1799 -2.1799 -1.9558 -1.9558 -1.8223 -1.8223 -1.3177 -1.3177 -1.2300 -1.2300 -1.0207 -1.0207 -0.9750 -0.9750 -0.7681 -0.7681 -0.5004 -0.5004 -0.3933 -0.3933 -0.2220 -0.2220 0.4006 0.4006 0.4641 0.4641 0.6879 0.6879 0.8717 0.8717 1.0266 1.0266 1.0723 1.0723 1.5282 1.5282 1.8081 1.8081 1.9140 1.9140 1.9592 1.9592 2.1359 2.1359 2.2216 2.2216 2.2774 2.2774 2.4134 2.4134 2.4685 2.4685 2.7077 2.7077 2.8594 2.8594 3.1069 3.1069 4.6148 4.6148 4.8359 4.8359 5.0519 5.0519 5.1517 5.1517 6.0051 6.0051 6.1439 6.1439 6.8271 6.8271 6.8429 6.8429 6.9601 6.9601 7.1182 7.1182 7.3424 7.3424 7.7098 7.7098 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 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 0.2076 0.3352 ( 14768 PWs) bands (ev): -17.3239 -17.3239 -17.2694 -17.2694 -16.5496 -16.5496 -16.5264 -16.5264 -16.4011 -16.4011 -16.3957 -16.3957 -14.5957 -14.5957 -14.5700 -14.5700 -14.5085 -14.5085 -14.4941 -14.4941 -11.6096 -11.6096 -11.5979 -11.5979 -11.4850 -11.4850 -11.4590 -11.4590 -9.5262 -9.5262 -9.4159 -9.4159 -8.5415 -8.5415 -8.5350 -8.5350 -8.0790 -8.0790 -8.0726 -8.0726 -5.9436 -5.9436 -5.9352 -5.9352 -4.8303 -4.8303 -4.7809 -4.7809 -3.5681 -3.5681 -3.5105 -3.5105 -3.4104 -3.4104 -3.1892 -3.1892 -3.1028 -3.1028 -2.9372 -2.9372 -2.6094 -2.6094 -2.5061 -2.5061 -2.2885 -2.2885 -2.1659 -2.1659 -1.9041 -1.9041 -1.8690 -1.8690 -1.2765 -1.2765 -1.2612 -1.2612 -0.9890 -0.9890 -0.9616 -0.9616 -0.6603 -0.6603 -0.5151 -0.5151 -0.4740 -0.4740 -0.3329 -0.3329 0.4113 0.4113 0.4583 0.4583 0.7000 0.7000 0.8421 0.8421 1.0438 1.0438 1.0691 1.0691 1.7351 1.7351 1.8517 1.8517 1.8802 1.8802 2.0770 2.0770 2.1511 2.1511 2.1743 2.1743 2.2202 2.2202 2.2790 2.2790 2.4774 2.4774 2.6513 2.6513 2.8477 2.8477 2.9375 2.9375 4.7497 4.7497 4.8544 4.8544 4.9585 4.9585 5.0347 5.0347 5.9760 5.9760 6.1618 6.1618 6.7704 6.7704 6.8931 6.8931 7.0347 7.0347 7.1018 7.1018 7.3765 7.3765 7.7962 7.7962 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 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 0.2076-0.4213 ( 14767 PWs) bands (ev): -17.3249 -17.3249 -17.2681 -17.2681 -16.5501 -16.5501 -16.5279 -16.5279 -16.3997 -16.3997 -16.3954 -16.3954 -14.5973 -14.5973 -14.5690 -14.5690 -14.5115 -14.5115 -14.4906 -14.4906 -11.6081 -11.6081 -11.6002 -11.6002 -11.4802 -11.4802 -11.4631 -11.4631 -9.5282 -9.5282 -9.4131 -9.4131 -8.5502 -8.5502 -8.5267 -8.5267 -8.0830 -8.0830 -8.0686 -8.0686 -5.9427 -5.9427 -5.9360 -5.9360 -4.8169 -4.8169 -4.8010 -4.8010 -3.6283 -3.6283 -3.5090 -3.5090 -3.3624 -3.3624 -3.1896 -3.1896 -3.1351 -3.1351 -2.8862 -2.8862 -2.5931 -2.5931 -2.5443 -2.5443 -2.2422 -2.2422 -2.1535 -2.1535 -1.9414 -1.9414 -1.8298 -1.8298 -1.3062 -1.3062 -1.2217 -1.2217 -0.9993 -0.9993 -0.9571 -0.9571 -0.7003 -0.7003 -0.5257 -0.5257 -0.4601 -0.4601 -0.3306 -0.3306 0.4238 0.4238 0.4397 0.4397 0.7315 0.7315 0.8021 0.8021 1.0432 1.0432 1.0642 1.0642 1.6674 1.6674 1.8582 1.8582 1.9978 1.9978 2.0458 2.0458 2.0754 2.0754 2.1880 2.1880 2.2633 2.2633 2.3427 2.3427 2.4251 2.4251 2.6740 2.6740 2.8064 2.8064 2.9303 2.9303 4.6352 4.6352 4.8175 4.8175 5.0191 5.0191 5.1164 5.1164 6.0311 6.0311 6.1253 6.1253 6.7835 6.7835 6.8763 6.8763 7.0428 7.0428 7.1215 7.1215 7.5416 7.5416 7.5891 7.5891 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 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 0.6003-0.0861 ( 14772 PWs) bands (ev): -17.3381 -17.3381 -17.2347 -17.2347 -16.5647 -16.5647 -16.5176 -16.5176 -16.4296 -16.4296 -16.4092 -16.4092 -14.5917 -14.5917 -14.5430 -14.5430 -14.5019 -14.5019 -14.4740 -14.4740 -11.6039 -11.6039 -11.5824 -11.5824 -11.5367 -11.5367 -11.4888 -11.4888 -9.5774 -9.5774 -9.3543 -9.3543 -8.4958 -8.4958 -8.4947 -8.4947 -8.1030 -8.1030 -8.0983 -8.0983 -5.9532 -5.9532 -5.9376 -5.9376 -4.7420 -4.7420 -4.6919 -4.6919 -3.7547 -3.7547 -3.6597 -3.6597 -3.4948 -3.4948 -3.3692 -3.3692 -3.3329 -3.3329 -2.9176 -2.9176 -2.6701 -2.6701 -2.2294 -2.2294 -2.2228 -2.2228 -2.1626 -2.1626 -1.7146 -1.7146 -1.5523 -1.5523 -1.2314 -1.2314 -1.1840 -1.1840 -0.9659 -0.9659 -0.9446 -0.9446 -0.7205 -0.7205 -0.5219 -0.5219 -0.3548 -0.3548 -0.2692 -0.2692 0.3579 0.3579 0.3985 0.3985 0.6424 0.6424 0.6816 0.6816 1.0632 1.0632 1.1155 1.1155 1.5682 1.5682 1.8556 1.8556 1.8779 1.8779 1.9502 1.9502 2.0177 2.0177 2.2327 2.2327 2.3257 2.3257 2.3649 2.3649 2.4548 2.4548 2.6454 2.6454 2.7260 2.7260 3.0701 3.0701 4.6690 4.6690 4.8953 4.8953 5.0788 5.0788 5.1002 5.1002 6.0731 6.0731 6.1887 6.1887 6.8004 6.8004 6.8660 6.8660 7.0512 7.0512 7.1431 7.1431 7.4441 7.4441 7.6893 7.6893 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 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 0.6003 0.2921 ( 14770 PWs) bands (ev): -17.3112 -17.3112 -17.2621 -17.2621 -16.5564 -16.5564 -16.5266 -16.5266 -16.4266 -16.4266 -16.4119 -16.4119 -14.5778 -14.5778 -14.5567 -14.5567 -14.5018 -14.5018 -14.4749 -14.4749 -11.5969 -11.5969 -11.5865 -11.5865 -11.5330 -11.5330 -11.4962 -11.4962 -9.5240 -9.5240 -9.4140 -9.4140 -8.5019 -8.5019 -8.4873 -8.4873 -8.1034 -8.1034 -8.0977 -8.0977 -5.9510 -5.9510 -5.9402 -5.9402 -4.7234 -4.7234 -4.7102 -4.7102 -3.7359 -3.7359 -3.5801 -3.5801 -3.4864 -3.4864 -3.3499 -3.3499 -3.2743 -3.2743 -2.9534 -2.9534 -2.5237 -2.5237 -2.4586 -2.4586 -2.2972 -2.2972 -2.2089 -2.2089 -1.6294 -1.6294 -1.6192 -1.6192 -1.2295 -1.2295 -1.1730 -1.1730 -0.9618 -0.9618 -0.9186 -0.9186 -0.5896 -0.5896 -0.5122 -0.5122 -0.4125 -0.4125 -0.4070 -0.4070 0.3690 0.3690 0.3793 0.3793 0.6617 0.6617 0.6992 0.6992 1.0448 1.0448 1.0983 1.0983 1.6818 1.6818 1.8290 1.8290 1.8647 1.8647 2.0190 2.0190 2.1554 2.1554 2.2390 2.2390 2.2708 2.2708 2.3189 2.3189 2.3784 2.3784 2.6335 2.6335 2.6926 2.6926 2.8606 2.8606 4.7898 4.7898 4.8027 4.8027 4.9922 4.9922 5.0926 5.0926 6.0927 6.0927 6.1813 6.1813 6.8084 6.8084 6.9135 6.9135 7.1349 7.1349 7.1749 7.1749 7.5735 7.5735 7.6130 7.6130 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 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 0.6003-0.4643 ( 14790 PWs) bands (ev): -17.3136 -17.3136 -17.2591 -17.2591 -16.5524 -16.5524 -16.5364 -16.5364 -16.4187 -16.4187 -16.4143 -16.4143 -14.5816 -14.5816 -14.5540 -14.5540 -14.4885 -14.4885 -14.4872 -14.4872 -11.6011 -11.6011 -11.5896 -11.5896 -11.5166 -11.5166 -11.5051 -11.5051 -9.5255 -9.5255 -9.4129 -9.4129 -8.5016 -8.5016 -8.4878 -8.4878 -8.1059 -8.1059 -8.0954 -8.0954 -5.9480 -5.9480 -5.9429 -5.9429 -4.7426 -4.7426 -4.6763 -4.6763 -3.6962 -3.6962 -3.6044 -3.6044 -3.5025 -3.5025 -3.3848 -3.3848 -3.2684 -3.2684 -2.8649 -2.8649 -2.6253 -2.6253 -2.5718 -2.5718 -2.2201 -2.2201 -2.1308 -2.1308 -1.7226 -1.7226 -1.5539 -1.5539 -1.2049 -1.2049 -1.1865 -1.1865 -0.9313 -0.9313 -0.9264 -0.9264 -0.6525 -0.6525 -0.5045 -0.5045 -0.4345 -0.4345 -0.3518 -0.3518 0.3559 0.3559 0.3856 0.3856 0.6360 0.6360 0.7140 0.7140 1.0326 1.0326 1.1262 1.1262 1.7351 1.7351 1.8555 1.8555 1.9360 1.9360 2.0043 2.0043 2.1013 2.1013 2.1312 2.1312 2.1674 2.1674 2.3504 2.3504 2.4033 2.4033 2.7111 2.7111 2.7440 2.7440 2.8457 2.8457 4.6539 4.6539 4.9684 4.9684 5.0086 5.0086 5.0147 5.0147 6.1299 6.1299 6.1352 6.1352 6.8198 6.8198 6.8549 6.8549 7.1280 7.1280 7.1796 7.1796 7.4522 7.4522 7.7679 7.7679 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 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 = 0.3333-0.1851 0.0000 ( 14771 PWs) bands (ev): -17.3434 -17.3434 -17.2378 -17.2378 -16.5554 -16.5554 -16.5086 -16.5086 -16.4367 -16.4367 -16.4058 -16.4058 -14.5962 -14.5962 -14.5487 -14.5487 -14.5031 -14.5031 -14.4673 -14.4673 -11.6194 -11.6194 -11.5897 -11.5897 -11.5354 -11.5354 -11.4814 -11.4814 -9.5826 -9.5826 -9.3538 -9.3538 -8.4860 -8.4860 -8.4614 -8.4614 -8.1108 -8.1108 -8.1006 -8.1006 -5.9479 -5.9479 -5.9317 -5.9317 -4.8662 -4.8662 -4.7004 -4.7004 -3.6826 -3.6826 -3.6349 -3.6349 -3.4891 -3.4891 -3.3919 -3.3919 -3.1490 -3.1490 -2.9160 -2.9160 -2.7888 -2.7888 -2.2637 -2.2637 -2.1727 -2.1727 -2.1504 -2.1504 -1.5378 -1.5378 -1.4626 -1.4626 -1.4316 -1.4316 -1.3105 -1.3105 -0.9691 -0.9691 -0.9216 -0.9216 -0.7604 -0.7604 -0.5799 -0.5799 -0.3382 -0.3382 -0.2194 -0.2194 0.3024 0.3024 0.3556 0.3556 0.7860 0.7860 0.8306 0.8306 0.8368 0.8368 0.8740 0.8740 1.8020 1.8020 1.8356 1.8356 1.8970 1.8970 2.0313 2.0313 2.0708 2.0708 2.2040 2.2040 2.2711 2.2711 2.3876 2.3876 2.4275 2.4275 2.6457 2.6457 2.6920 2.6920 3.0591 3.0591 4.8689 4.8689 4.9468 4.9468 5.0196 5.0196 5.0530 5.0530 5.8684 5.8684 6.2114 6.2114 6.6067 6.6067 6.7265 6.7265 7.2070 7.2070 7.3152 7.3152 7.3463 7.3463 7.7032 7.7032 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 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 = 0.3333-0.1851 0.3782 ( 14763 PWs) bands (ev): -17.3171 -17.3171 -17.2643 -17.2643 -16.5458 -16.5458 -16.5236 -16.5236 -16.4261 -16.4261 -16.4116 -16.4116 -14.5847 -14.5847 -14.5610 -14.5610 -14.4940 -14.4940 -14.4762 -14.4762 -11.6137 -11.6137 -11.5996 -11.5996 -11.5198 -11.5198 -11.4936 -11.4936 -9.5281 -9.5281 -9.4139 -9.4139 -8.4801 -8.4801 -8.4678 -8.4678 -8.1081 -8.1081 -8.1030 -8.1030 -5.9440 -5.9440 -5.9359 -5.9359 -4.8180 -4.8180 -4.7357 -4.7357 -3.6820 -3.6820 -3.5841 -3.5841 -3.4544 -3.4544 -3.3796 -3.3796 -3.1559 -3.1559 -2.9012 -2.9012 -2.6293 -2.6293 -2.5065 -2.5065 -2.2631 -2.2631 -2.1305 -2.1305 -1.5144 -1.5144 -1.4709 -1.4709 -1.3980 -1.3980 -1.3332 -1.3332 -0.9357 -0.9357 -0.9094 -0.9094 -0.6507 -0.6507 -0.5372 -0.5372 -0.4406 -0.4406 -0.3476 -0.3476 0.3138 0.3138 0.3385 0.3385 0.7851 0.7851 0.8017 0.8017 0.8665 0.8665 0.8987 0.8987 1.8183 1.8183 1.9362 1.9362 2.0081 2.0081 2.0369 2.0369 2.0776 2.0776 2.1784 2.1784 2.3090 2.3090 2.3988 2.3988 2.4350 2.4350 2.5618 2.5618 2.6500 2.6500 2.6905 2.6905 4.8830 4.8830 4.9193 4.9193 4.9968 4.9968 5.0169 5.0169 5.9433 5.9433 6.1146 6.1146 6.7099 6.7099 6.7845 6.7845 7.2328 7.2328 7.2709 7.2709 7.5498 7.5498 7.7102 7.7102 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 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 = 0.3333-0.1851-0.3782 ( 14763 PWs) bands (ev): -17.3171 -17.3171 -17.2643 -17.2643 -16.5458 -16.5458 -16.5236 -16.5236 -16.4260 -16.4260 -16.4116 -16.4116 -14.5847 -14.5847 -14.5610 -14.5610 -14.4940 -14.4940 -14.4762 -14.4762 -11.6137 -11.6137 -11.5996 -11.5996 -11.5198 -11.5198 -11.4936 -11.4936 -9.5281 -9.5281 -9.4139 -9.4139 -8.4801 -8.4801 -8.4678 -8.4678 -8.1081 -8.1081 -8.1030 -8.1030 -5.9440 -5.9440 -5.9359 -5.9359 -4.8180 -4.8180 -4.7357 -4.7357 -3.6820 -3.6820 -3.5841 -3.5841 -3.4544 -3.4544 -3.3796 -3.3796 -3.1559 -3.1559 -2.9012 -2.9012 -2.6293 -2.6293 -2.5065 -2.5065 -2.2631 -2.2631 -2.1305 -2.1305 -1.5144 -1.5144 -1.4709 -1.4709 -1.3980 -1.3980 -1.3332 -1.3332 -0.9357 -0.9357 -0.9094 -0.9094 -0.6507 -0.6507 -0.5372 -0.5372 -0.4405 -0.4405 -0.3476 -0.3476 0.3138 0.3138 0.3385 0.3385 0.7850 0.7850 0.8017 0.8017 0.8665 0.8665 0.8986 0.8986 1.8183 1.8183 1.9362 1.9362 2.0081 2.0081 2.0369 2.0369 2.0776 2.0776 2.1784 2.1784 2.3090 2.3090 2.3988 2.3988 2.4350 2.4350 2.5618 2.5618 2.6500 2.6500 2.6905 2.6905 4.8830 4.8830 4.9193 4.9193 4.9968 4.9968 5.0169 5.0169 5.9433 5.9433 6.1146 6.1146 6.7099 6.7099 6.7845 6.7845 7.2328 7.2328 7.2709 7.2709 7.5498 7.5498 7.7102 7.7102 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 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 3.8894 ev ! total energy = -482.31378606 Ry Harris-Foulkes estimate = -482.31378606 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.10962136 Ry hartree contribution = 152.84591818 Ry xc contribution = -129.90348169 Ry ewald contribution = -300.14660119 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file S5N5Cl.save init_run : 12.47s CPU 7.76s WALL ( 1 calls) electrons : 315.82s CPU 213.90s WALL ( 1 calls) Called by init_run: wfcinit : 9.47s CPU 5.69s WALL ( 1 calls) potinit : 0.41s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 239.64s CPU 172.67s WALL ( 13 calls) sum_band : 62.77s CPU 33.42s WALL ( 13 calls) v_of_rho : 0.52s CPU 0.28s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.48s CPU 0.26s WALL ( 14 calls) newd : 12.96s CPU 7.53s WALL ( 14 calls) mix_rho : 0.35s CPU 0.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.65s CPU 0.84s WALL ( 378 calls) cegterg : 218.88s CPU 161.96s WALL ( 182 calls) Called by sum_band: sum_band:bec : 9.53s CPU 4.82s WALL ( 182 calls) addusdens : 6.45s CPU 4.33s WALL ( 13 calls) Called by *egterg: h_psi : 156.24s CPU 100.93s WALL ( 692 calls) s_psi : 19.51s CPU 16.85s WALL ( 692 calls) g_psi : 0.24s CPU 0.23s WALL ( 496 calls) cdiaghg : 23.58s CPU 23.81s WALL ( 678 calls) cegterg:over : 8.40s CPU 8.39s WALL ( 496 calls) cegterg:upda : 6.64s CPU 6.57s WALL ( 496 calls) cegterg:last : 2.62s CPU 2.63s WALL ( 182 calls) cdiaghg:chol : 1.43s CPU 1.48s WALL ( 678 calls) cdiaghg:inve : 1.11s CPU 1.12s WALL ( 678 calls) cdiaghg:para : 2.14s CPU 2.08s WALL ( 1356 calls) Called by h_psi: h_psi:vloc : 110.58s CPU 66.92s WALL ( 692 calls) h_psi:vnl : 44.74s CPU 33.31s WALL ( 692 calls) add_vuspsi : 21.97s CPU 16.87s WALL ( 692 calls) General routines calbec : 37.30s CPU 23.87s WALL ( 874 calls) fft : 1.40s CPU 0.75s WALL ( 418 calls) ffts : 0.12s CPU 0.07s WALL ( 108 calls) fftw : 123.80s CPU 71.96s WALL ( 345136 calls) interpolate : 0.34s CPU 0.18s WALL ( 108 calls) Parallel routines fft_scatter : 47.80s CPU 31.13s WALL ( 345662 calls) PWSCF : 5m34.87s CPU 3m51.22s WALL This run was terminated on: 19:28:40 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=