Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:15: 8 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 33 9 6638 1939 277 Max 75 34 10 6651 1977 285 Sum 5389 2395 649 478525 140735 20147 bravais-lattice index = 14 lattice parameter (alat) = 13.7137 a.u. unit-cell volume = 3338.8051 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 13.713742 celldm(2)= 1.000000 celldm(3)= 1.494833 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.494833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.668971 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 1.00) Hg 12.00 200.59000 Hg( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 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 0.2229904), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2229904), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2229904), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.2229904), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 478525 G-vectors FFT dimensions: ( 90, 90, 135) Smooth grid: 140735 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.64 Mb ( 506, 212) NL pseudopotentials 2.63 Mb ( 253, 680) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6645) G-vector shells 0.03 Mb ( 3282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.55 Mb ( 506, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 4.40 Mb ( 680, 2, 212) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 175.99250, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 9.2 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 total cpu time spent up to now is 32.7 secs total energy = -1254.04522699 Ry Harris-Foulkes estimate = -1256.10748846 Ry estimated scf accuracy < 2.51102879 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 5.3 total cpu time spent up to now is 62.9 secs total energy = -1252.26974102 Ry Harris-Foulkes estimate = -1258.31091066 Ry estimated scf accuracy < 20.41042763 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.7 total cpu time spent up to now is 85.9 secs total energy = -1255.45080264 Ry Harris-Foulkes estimate = -1255.84869278 Ry estimated scf accuracy < 1.55164442 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-04, avg # of iterations = 1.1 total cpu time spent up to now is 99.5 secs total energy = -1255.49256208 Ry Harris-Foulkes estimate = -1255.56748631 Ry estimated scf accuracy < 0.49298393 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.6 total cpu time spent up to now is 115.7 secs total energy = -1255.44448538 Ry Harris-Foulkes estimate = -1255.51429458 Ry estimated scf accuracy < 0.24797727 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 4.7 total cpu time spent up to now is 136.0 secs total energy = -1255.47323064 Ry Harris-Foulkes estimate = -1255.47379295 Ry estimated scf accuracy < 0.00546991 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.4 total cpu time spent up to now is 169.8 secs total energy = -1255.47779131 Ry Harris-Foulkes estimate = -1255.47964654 Ry estimated scf accuracy < 0.01064727 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.0 total cpu time spent up to now is 188.4 secs total energy = -1255.47779879 Ry Harris-Foulkes estimate = -1255.47839592 Ry estimated scf accuracy < 0.00293270 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 3.6 total cpu time spent up to now is 206.4 secs total energy = -1255.47793788 Ry Harris-Foulkes estimate = -1255.47803715 Ry estimated scf accuracy < 0.00037661 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.9 total cpu time spent up to now is 223.0 secs total energy = -1255.47796893 Ry Harris-Foulkes estimate = -1255.47802637 Ry estimated scf accuracy < 0.00020314 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 239.0 secs total energy = -1255.47800367 Ry Harris-Foulkes estimate = -1255.47801165 Ry estimated scf accuracy < 0.00002678 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 267.1 secs total energy = -1255.47801546 Ry Harris-Foulkes estimate = -1255.47801957 Ry estimated scf accuracy < 0.00001352 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 282.6 secs total energy = -1255.47801469 Ry Harris-Foulkes estimate = -1255.47801640 Ry estimated scf accuracy < 0.00000527 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 304.8 secs total energy = -1255.47801507 Ry Harris-Foulkes estimate = -1255.47801570 Ry estimated scf accuracy < 0.00000173 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-10, avg # of iterations = 3.4 total cpu time spent up to now is 325.3 secs total energy = -1255.47801536 Ry Harris-Foulkes estimate = -1255.47801555 Ry estimated scf accuracy < 0.00000039 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 346.8 secs total energy = -1255.47801549 Ry Harris-Foulkes estimate = -1255.47801550 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 4.0 total cpu time spent up to now is 372.5 secs total energy = -1255.47801550 Ry Harris-Foulkes estimate = -1255.47801551 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 390.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17559 PWs) bands (ev): -13.2930 -13.2930 -13.2821 -13.2821 -8.9883 -8.9883 -8.9393 -8.9393 -8.5687 -8.5687 -8.5604 -8.5604 -8.5592 -8.5592 -8.5545 -8.5545 -8.5535 -8.5535 -8.4841 -8.4841 -4.7918 -4.7918 -4.7895 -4.7895 -4.6182 -4.6182 -4.5983 -4.5983 -4.2932 -4.2932 -4.2787 -4.2787 -3.2320 -3.2320 -3.0980 -3.0980 -2.7795 -2.7795 -2.7512 -2.7512 -2.6278 -2.6278 -2.5973 -2.5973 -2.5520 -2.5520 -2.5310 -2.5310 -2.4706 -2.4706 -2.4495 -2.4495 -1.8012 -1.8012 -1.7968 -1.7968 -1.4850 -1.4850 -1.4354 -1.4354 -1.0135 -1.0135 -0.9857 -0.9857 -0.9501 -0.9501 -0.9279 -0.9279 -0.8243 -0.8243 -0.7886 -0.7886 -0.6801 -0.6801 -0.6302 -0.6302 -0.6160 -0.6160 -0.5691 -0.5691 -0.4698 -0.4698 -0.4664 -0.4664 -0.3007 -0.3007 -0.2044 -0.2044 -0.1780 -0.1780 -0.1733 -0.1733 -0.1244 -0.1244 -0.1176 -0.1176 -0.1001 -0.1001 -0.0620 -0.0620 0.0475 0.0475 0.0792 0.0792 0.1038 0.1038 0.1874 0.1874 0.2093 0.2093 0.2520 0.2520 0.2676 0.2676 0.4153 0.4153 0.5865 0.5865 1.0013 1.0013 1.1832 1.1832 1.2203 1.2203 1.2358 1.2358 1.4229 1.4229 1.5589 1.5589 1.9596 1.9596 2.4516 2.4516 2.4874 2.4874 2.5763 2.5763 2.8392 2.8392 2.8406 2.8406 3.1432 3.1432 3.1930 3.1930 3.6977 3.6977 3.7107 3.7107 3.7223 3.7223 3.9263 3.9263 4.0305 4.0305 4.0731 4.0731 4.1197 4.1197 4.2318 4.2318 4.2747 4.2747 4.9432 4.9432 5.0113 5.0113 5.0762 5.0762 5.3072 5.3072 5.4676 5.4676 5.5321 5.5321 5.6273 5.6273 6.6791 6.6791 7.0620 7.0620 7.1150 7.1150 7.4688 7.4688 7.5186 7.5186 8.8746 8.8746 9.1095 9.1095 9.1884 9.1884 9.5621 9.5621 9.6861 9.6861 9.9098 9.9098 10.1674 10.1674 10.5561 10.5561 11.1257 11.1257 11.2084 11.2084 11.3637 11.3637 11.5183 11.5183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2230 ( 17564 PWs) bands (ev): -13.2903 -13.2903 -13.2848 -13.2848 -8.9772 -8.9772 -8.9529 -8.9529 -8.5589 -8.5589 -8.5578 -8.5578 -8.5560 -8.5560 -8.5550 -8.5550 -8.5464 -8.5464 -8.5043 -8.5043 -4.7907 -4.7907 -4.7896 -4.7896 -4.6133 -4.6133 -4.6033 -4.6033 -4.2893 -4.2893 -4.2820 -4.2820 -3.1960 -3.1960 -3.1286 -3.1286 -2.7738 -2.7738 -2.7595 -2.7595 -2.6201 -2.6201 -2.6049 -2.6049 -2.5497 -2.5497 -2.5396 -2.5396 -2.4655 -2.4655 -2.4551 -2.4551 -1.8003 -1.8003 -1.7981 -1.7981 -1.4752 -1.4752 -1.4507 -1.4507 -1.0065 -1.0065 -0.9926 -0.9926 -0.9447 -0.9447 -0.9329 -0.9329 -0.8201 -0.8201 -0.8028 -0.8028 -0.6655 -0.6655 -0.6334 -0.6334 -0.6163 -0.6163 -0.5859 -0.5859 -0.4699 -0.4699 -0.4679 -0.4679 -0.2750 -0.2749 -0.2274 -0.2274 -0.1770 -0.1770 -0.1609 -0.1609 -0.1422 -0.1422 -0.1349 -0.1349 -0.0619 -0.0619 -0.0082 -0.0082 0.0481 0.0481 0.0785 0.0785 0.1142 0.1142 0.1711 0.1711 0.2101 0.2101 0.2544 0.2544 0.2624 0.2624 0.2872 0.2872 0.6982 0.6982 1.0380 1.0380 1.0578 1.0578 1.1726 1.1726 1.2398 1.2398 1.3568 1.3568 1.7490 1.7490 1.9850 1.9850 2.5796 2.5796 2.6241 2.6241 2.7287 2.7287 2.7951 2.7951 2.8383 2.8383 3.1818 3.1818 3.1864 3.1864 3.3087 3.3087 3.4589 3.4589 3.4713 3.4713 3.9515 3.9515 4.0028 4.0028 4.1368 4.1368 4.1847 4.1847 4.2014 4.2014 4.2484 4.2484 5.0642 5.0642 5.1679 5.1679 5.1976 5.1976 5.2930 5.2930 5.3929 5.3929 5.4470 5.4470 6.0402 6.0402 6.5247 6.5247 7.1757 7.1757 7.2250 7.2250 7.3771 7.3771 7.4255 7.4255 8.8624 8.8624 9.0945 9.0945 9.1754 9.1754 9.3933 9.3933 9.5422 9.5422 9.7221 9.7221 10.3766 10.3766 10.6351 10.6351 10.9223 10.9223 11.1623 11.1623 11.3572 11.3572 11.6470 11.6470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 17594 PWs) bands (ev): -13.2804 -13.2804 -13.2741 -13.2740 -8.9108 -8.9093 -8.8620 -8.8616 -8.6888 -8.6877 -8.6431 -8.6427 -8.6156 -8.6151 -8.5632 -8.5625 -8.5607 -8.5601 -8.5552 -8.5550 -4.7735 -4.7734 -4.7729 -4.7727 -4.4645 -4.4547 -4.4457 -4.4378 -4.0570 -4.0098 -3.9752 -3.9561 -3.1781 -3.1624 -3.0624 -3.0196 -2.9456 -2.9281 -2.8634 -2.8314 -2.6651 -2.6643 -2.6543 -2.6471 -2.6211 -2.6140 -2.6062 -2.5919 -2.5227 -2.5202 -2.5057 -2.5051 -1.9652 -1.9648 -1.9472 -1.9471 -1.5888 -1.5694 -1.5618 -1.5208 -1.2907 -1.2609 -1.2475 -1.2442 -1.1327 -1.1117 -1.0961 -1.0764 -0.9724 -0.9648 -0.9439 -0.9370 -0.6953 -0.6911 -0.6289 -0.6250 -0.6242 -0.6189 -0.5727 -0.5692 -0.5332 -0.5303 -0.5133 -0.5112 -0.2872 -0.2833 -0.2654 -0.2636 -0.2062 -0.1929 -0.1744 -0.1117 -0.0987 -0.0865 -0.0377 -0.0374 0.0259 0.0371 0.0883 0.1164 0.1398 0.1501 0.1604 0.2044 0.2187 0.2364 0.2456 0.2501 0.2663 0.2933 0.2995 0.3521 0.4434 0.4630 0.4917 0.5463 0.8503 0.8557 1.0531 1.0620 1.1250 1.1732 1.2037 1.2146 1.3201 1.3428 1.5414 1.6031 1.9232 1.9341 2.1530 2.2081 2.3761 2.4010 2.5544 2.5910 2.7255 2.7302 2.7557 2.7804 2.9825 3.0031 3.2150 3.2269 3.3009 3.3228 3.4494 3.4591 3.4911 3.5065 3.5136 3.5386 3.6633 3.6657 3.6775 3.6869 3.7477 3.7524 3.8027 3.8419 4.1276 4.1301 4.1716 4.1758 5.1066 5.1328 5.2012 5.2273 5.3062 5.3202 5.5223 5.5263 5.5932 5.5957 5.5971 5.5976 6.4593 6.4931 6.6580 6.6619 6.7733 6.7772 6.9598 6.9630 7.0969 7.1065 7.2381 7.2416 8.5452 8.5631 9.1229 9.1308 9.4265 9.4284 9.5271 9.5637 9.9941 10.0225 10.0655 10.0732 10.2709 10.3942 10.4445 10.5496 10.5647 10.7409 11.1158 11.2353 11.2388 11.2956 11.3904 11.3990 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2230 ( 17588 PWs) bands (ev): -13.2789 -13.2788 -13.2757 -13.2756 -8.9004 -8.8990 -8.8764 -8.8756 -8.6774 -8.6763 -8.6566 -8.6559 -8.5988 -8.5982 -8.5741 -8.5731 -8.5594 -8.5593 -8.5566 -8.5566 -4.7732 -4.7732 -4.7729 -4.7728 -4.4599 -4.4505 -4.4505 -4.4420 -4.0461 -4.0227 -3.9702 -3.9606 -3.1491 -3.1229 -3.0909 -3.0506 -2.9421 -2.9337 -2.8593 -2.8441 -2.6618 -2.6611 -2.6569 -2.6523 -2.6168 -2.6096 -2.6084 -2.5974 -2.5184 -2.5162 -2.5099 -2.5086 -1.9610 -1.9601 -1.9521 -1.9513 -1.5853 -1.5757 -1.5528 -1.5324 -1.2828 -1.2679 -1.2471 -1.2452 -1.1232 -1.1051 -1.1028 -1.0851 -0.9646 -0.9571 -0.9503 -0.9432 -0.6802 -0.6769 -0.6450 -0.6442 -0.6130 -0.6122 -0.5885 -0.5858 -0.5249 -0.5222 -0.5164 -0.5140 -0.2795 -0.2727 -0.2687 -0.2638 -0.1869 -0.1799 -0.1739 -0.1413 -0.0770 -0.0763 -0.0489 -0.0361 0.0325 0.0533 0.0884 0.1003 0.1287 0.1465 0.1673 0.1737 0.1994 0.2232 0.2366 0.2461 0.2812 0.3042 0.3051 0.3297 0.4287 0.4595 0.4716 0.4777 0.9520 0.9879 1.0898 1.1040 1.1589 1.1897 1.2425 1.2472 1.2936 1.3234 1.3697 1.4036 1.9892 2.0010 2.1006 2.1261 2.4677 2.4706 2.5738 2.6007 2.7743 2.7759 2.8883 2.8892 2.9090 2.9161 3.2218 3.2381 3.3522 3.3580 3.3796 3.3887 3.4436 3.4512 3.4847 3.4909 3.6357 3.6359 3.6825 3.7178 3.7242 3.7268 3.7617 3.7742 4.1349 4.1380 4.1585 4.1622 5.2271 5.2452 5.2953 5.3164 5.3724 5.3818 5.4266 5.4333 5.5001 5.5035 5.5267 5.5269 6.5850 6.6135 6.6749 6.6799 6.8053 6.8187 6.9000 6.9026 7.1335 7.1414 7.2029 7.2077 8.7233 8.7418 9.0225 9.0456 9.3606 9.4207 9.4736 9.5069 9.8085 9.8234 9.8918 9.9252 10.4197 10.4490 10.4581 10.5138 10.7837 10.8426 11.1143 11.1748 11.2214 11.3113 11.3250 11.3752 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5774-0.0000 ( 17547 PWs) bands (ev): -13.2721 -13.2721 -13.2720 -13.2719 -8.7842 -8.7842 -8.7793 -8.7787 -8.7787 -8.7758 -8.7624 -8.7624 -8.6520 -8.6509 -8.6509 -8.6484 -8.5432 -8.5432 -8.5404 -8.5399 -4.7723 -4.7723 -4.7670 -4.7670 -4.4466 -4.4466 -4.2609 -4.2609 -3.9260 -3.9259 -3.6542 -3.5708 -3.2984 -3.2983 -3.1541 -2.9897 -2.9689 -2.9688 -2.9019 -2.8532 -2.7536 -2.7536 -2.6965 -2.6965 -2.6141 -2.6117 -2.5655 -2.5655 -2.5648 -2.5590 -2.5258 -2.5258 -2.2038 -2.2038 -1.9902 -1.9147 -1.7031 -1.7031 -1.5640 -1.5639 -1.3231 -1.2646 -1.2646 -1.2405 -1.2327 -1.2326 -1.1429 -1.0992 -1.0616 -1.0616 -1.0293 -1.0293 -0.6873 -0.6873 -0.6217 -0.6209 -0.6155 -0.6155 -0.5810 -0.5728 -0.5723 -0.5723 -0.5281 -0.5281 -0.3189 -0.3036 -0.2299 -0.2275 -0.2275 -0.2243 -0.1831 -0.1831 -0.0854 -0.0854 -0.0136 -0.0136 0.0341 0.0341 0.0558 0.1137 0.1409 0.1410 0.2079 0.2533 0.2533 0.2602 0.3041 0.3041 0.3305 0.3457 0.3457 0.4043 0.4994 0.5614 0.5614 0.6176 1.0329 1.0329 1.0979 1.0979 1.1278 1.1412 1.2572 1.2572 1.3984 1.3984 1.9053 1.9053 2.0674 2.0674 2.0783 2.0899 2.5202 2.5312 2.5566 2.5567 2.6634 2.6634 2.8469 2.8578 2.8724 2.8724 3.2141 3.2244 3.2244 3.2718 3.3528 3.3528 3.5492 3.5492 3.5810 3.5810 3.6049 3.6049 3.6228 3.6244 3.7327 3.7340 3.7340 3.7758 3.8680 3.8681 3.8784 3.8890 5.2639 5.2639 5.3297 5.3297 5.3302 5.3619 5.6234 5.6234 5.6570 5.6699 5.7101 5.7101 6.6078 6.6078 6.6733 6.7053 6.8787 6.8787 6.8864 6.8865 6.9390 6.9390 7.0197 7.0197 8.8187 8.8187 8.9461 8.9461 9.1713 9.3462 9.5472 9.5472 9.8377 9.9342 9.9342 10.1282 10.4658 10.4658 10.5852 10.6050 10.6050 10.6865 10.8837 10.8837 10.9130 11.0979 11.0980 11.0994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9828 0.9568 0.5343 0.5343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2230 ( 17607 PWs) bands (ev): -13.2721 -13.2721 -13.2720 -13.2719 -8.7795 -8.7795 -8.7789 -8.7786 -8.7786 -8.7772 -8.7679 -8.7679 -8.6511 -8.6510 -8.6510 -8.6493 -8.5426 -8.5426 -8.5397 -8.5394 -4.7713 -4.7713 -4.7680 -4.7680 -4.4465 -4.4464 -4.2611 -4.2611 -3.9252 -3.9252 -3.6360 -3.5948 -3.3002 -3.3002 -3.1149 -3.0364 -2.9685 -2.9685 -2.8819 -2.8607 -2.7529 -2.7528 -2.6966 -2.6966 -2.6139 -2.6127 -2.5650 -2.5650 -2.5632 -2.5604 -2.5259 -2.5259 -2.2041 -2.2041 -1.9733 -1.9358 -1.7034 -1.7034 -1.5638 -1.5638 -1.3009 -1.2645 -1.2644 -1.2599 -1.2323 -1.2323 -1.1312 -1.1096 -1.0633 -1.0633 -1.0275 -1.0275 -0.6716 -0.6716 -0.6344 -0.6344 -0.6214 -0.6212 -0.5783 -0.5744 -0.5714 -0.5714 -0.5272 -0.5272 -0.3146 -0.3067 -0.2305 -0.2303 -0.2303 -0.2272 -0.1726 -0.1726 -0.0826 -0.0826 -0.0175 -0.0175 0.0665 0.0665 0.0799 0.1185 0.1285 0.1285 0.1980 0.2182 0.2182 0.2319 0.3050 0.3050 0.3411 0.3466 0.3466 0.3698 0.5291 0.5376 0.5376 0.5798 1.0797 1.0798 1.1545 1.1545 1.1821 1.1859 1.2527 1.2527 1.4385 1.4385 1.6937 1.6937 2.0112 2.0112 2.0178 2.0261 2.5539 2.5570 2.5925 2.5925 2.8621 2.8684 2.8839 2.8840 2.9096 2.9096 3.1774 3.1774 3.2717 3.2796 3.2797 3.3092 3.5619 3.5619 3.5991 3.5991 3.6037 3.6060 3.6335 3.6335 3.6902 3.6902 3.7107 3.7373 3.8528 3.8529 3.8648 3.8689 5.3479 5.3479 5.3900 5.3907 5.3907 5.4142 5.5455 5.5455 5.5809 5.5851 5.5851 5.5959 6.6148 6.6148 6.6771 6.6928 6.8934 6.8934 6.9085 6.9085 6.9410 6.9410 7.0140 7.0140 8.9110 8.9110 9.0724 9.0724 9.3423 9.4815 9.4815 9.5248 9.6956 9.7534 9.7534 9.9314 10.4230 10.4230 10.5480 10.5480 10.6191 10.6935 10.9149 11.0168 11.0168 11.0294 11.1246 11.1248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3849 0.2230 ( 17588 PWs) bands (ev): -13.2789 -13.2788 -13.2757 -13.2756 -8.9004 -8.8990 -8.8764 -8.8756 -8.6774 -8.6763 -8.6566 -8.6559 -8.5988 -8.5982 -8.5741 -8.5731 -8.5594 -8.5593 -8.5566 -8.5566 -4.7732 -4.7732 -4.7729 -4.7728 -4.4599 -4.4505 -4.4505 -4.4420 -4.0461 -4.0227 -3.9702 -3.9606 -3.1491 -3.1229 -3.0909 -3.0506 -2.9421 -2.9337 -2.8593 -2.8441 -2.6618 -2.6611 -2.6569 -2.6524 -2.6168 -2.6096 -2.6084 -2.5974 -2.5184 -2.5162 -2.5099 -2.5086 -1.9610 -1.9601 -1.9521 -1.9513 -1.5853 -1.5757 -1.5528 -1.5324 -1.2828 -1.2679 -1.2471 -1.2452 -1.1232 -1.1051 -1.1028 -1.0851 -0.9646 -0.9571 -0.9503 -0.9432 -0.6802 -0.6769 -0.6450 -0.6442 -0.6130 -0.6122 -0.5885 -0.5858 -0.5249 -0.5222 -0.5164 -0.5140 -0.2795 -0.2727 -0.2687 -0.2638 -0.1869 -0.1799 -0.1739 -0.1413 -0.0770 -0.0763 -0.0489 -0.0361 0.0325 0.0533 0.0884 0.1003 0.1287 0.1465 0.1673 0.1737 0.1994 0.2232 0.2366 0.2461 0.2812 0.3042 0.3051 0.3297 0.4287 0.4595 0.4716 0.4777 0.9520 0.9879 1.0898 1.1040 1.1589 1.1897 1.2425 1.2472 1.2936 1.3234 1.3697 1.4036 1.9892 2.0010 2.1006 2.1261 2.4677 2.4706 2.5738 2.6007 2.7743 2.7759 2.8883 2.8892 2.9090 2.9161 3.2218 3.2381 3.3522 3.3580 3.3796 3.3887 3.4436 3.4512 3.4847 3.4909 3.6357 3.6359 3.6825 3.7178 3.7242 3.7268 3.7617 3.7742 4.1349 4.1380 4.1585 4.1622 5.2271 5.2452 5.2953 5.3164 5.3724 5.3818 5.4266 5.4333 5.5001 5.5035 5.5267 5.5269 6.5850 6.6135 6.6749 6.6799 6.8053 6.8188 6.9000 6.9026 7.1335 7.1414 7.2029 7.2077 8.7233 8.7418 9.0225 9.0456 9.3606 9.4207 9.4736 9.5069 9.8086 9.8234 9.8918 9.9252 10.4197 10.4490 10.4581 10.5138 10.7837 10.8426 11.1142 11.1748 11.2214 11.3113 11.3249 11.3752 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 5.7120 ev ! total energy = -1255.47801550 Ry Harris-Foulkes estimate = -1255.47801550 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -386.44193432 Ry hartree contribution = 317.15656470 Ry xc contribution = -393.19248739 Ry ewald contribution = -793.00003144 Ry smearing contrib. (-TS) = -0.00012705 Ry convergence has been achieved in 18 iterations Writing output data file ZnHg3xSCl2x2.save init_run : 12.70s CPU 8.79s WALL ( 1 calls) electrons : 495.81s CPU 377.78s WALL ( 1 calls) Called by init_run: wfcinit : 8.74s CPU 6.29s WALL ( 1 calls) potinit : 0.68s CPU 0.51s WALL ( 1 calls) Called by electrons: c_bands : 355.98s CPU 303.72s WALL ( 18 calls) sum_band : 113.77s CPU 59.32s WALL ( 18 calls) v_of_rho : 1.46s CPU 0.73s WALL ( 19 calls) v_h : 0.15s CPU 0.07s WALL ( 19 calls) v_xc : 1.31s CPU 0.66s WALL ( 19 calls) newd : 23.42s CPU 13.08s WALL ( 19 calls) mix_rho : 1.28s CPU 0.68s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.46s WALL ( 259 calls) cegterg : 342.20s CPU 296.55s WALL ( 126 calls) Called by sum_band: sum_band:bec : 10.78s CPU 5.49s WALL ( 126 calls) addusdens : 14.34s CPU 8.34s WALL ( 18 calls) Called by *egterg: h_psi : 229.81s CPU 182.85s WALL ( 565 calls) s_psi : 17.72s CPU 17.77s WALL ( 565 calls) g_psi : 0.13s CPU 0.13s WALL ( 432 calls) cdiaghg : 74.25s CPU 74.44s WALL ( 558 calls) cegterg:over : 10.25s CPU 10.30s WALL ( 432 calls) cegterg:upda : 6.46s CPU 6.51s WALL ( 432 calls) cegterg:last : 3.19s CPU 3.25s WALL ( 133 calls) cdiaghg:chol : 2.62s CPU 2.61s WALL ( 558 calls) cdiaghg:inve : 2.24s CPU 2.23s WALL ( 558 calls) cdiaghg:para : 5.98s CPU 5.97s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 200.34s CPU 153.16s WALL ( 565 calls) h_psi:vnl : 29.12s CPU 29.43s WALL ( 565 calls) add_vuspsi : 14.23s CPU 14.42s WALL ( 565 calls) General routines calbec : 29.18s CPU 22.28s WALL ( 691 calls) fft : 5.72s CPU 3.01s WALL ( 573 calls) ffts : 0.71s CPU 0.38s WALL ( 148 calls) fftw : 262.98s CPU 183.68s WALL ( 327584 calls) interpolate : 1.55s CPU 0.80s WALL ( 148 calls) Parallel routines fft_scatter : 199.59s CPU 149.55s WALL ( 328305 calls) PWSCF : 8m41.40s CPU 6m41.46s WALL This run was terminated on: 23:21:49 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=