Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:36: 5 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 253 104 27 25575 6786 927 Max 254 105 28 25582 6811 936 Sum 9125 3769 997 920835 244737 33479 bravais-lattice index = 14 lattice parameter (alat) = 16.6037 a.u. unit-cell volume = 6425.5825 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 43.0000 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)= 16.603699 celldm(2)= 1.000000 celldm(3)= 1.403776 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.403776 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.712364 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Hg 12.00 200.59000 Hg( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7018882 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7018882 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7018882 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7018882 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7018882 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7018882 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7018882 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7018882 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 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 0.2374547), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2374547), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2374547), wk = 0.2962963 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 920835 G-vectors FFT dimensions: ( 108, 108, 160) Smooth grid: 244737 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.48 Mb ( 1698, 250) NL pseudopotentials 10.57 Mb ( 849, 816) Each V/rho on FFT grid 0.89 Mb ( 58320) Each G-vector array 0.20 Mb ( 25582) G-vector shells 0.09 Mb ( 11570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.91 Mb ( 1698, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 7.12 Mb ( 58320, 8) Initial potential from superposition of free atoms starting charge 207.99810, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 6.7 total cpu time spent up to now is 75.3 secs total energy = -1331.75318181 Ry Harris-Foulkes estimate = -1332.24211389 Ry estimated scf accuracy < 0.62742324 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.7 total cpu time spent up to now is 106.3 secs total energy = -1331.87327250 Ry Harris-Foulkes estimate = -1332.25851539 Ry estimated scf accuracy < 0.75149427 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 131.4 secs total energy = -1332.04553409 Ry Harris-Foulkes estimate = -1332.05903001 Ry estimated scf accuracy < 0.02632573 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 6.7 total cpu time spent up to now is 168.8 secs total energy = -1332.05339858 Ry Harris-Foulkes estimate = -1332.05436034 Ry estimated scf accuracy < 0.00249547 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 6.7 total cpu time spent up to now is 208.9 secs total energy = -1332.05434433 Ry Harris-Foulkes estimate = -1332.05449238 Ry estimated scf accuracy < 0.00029593 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.7 total cpu time spent up to now is 239.1 secs total energy = -1332.05443348 Ry Harris-Foulkes estimate = -1332.05444409 Ry estimated scf accuracy < 0.00001984 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-09, avg # of iterations = 4.0 total cpu time spent up to now is 280.6 secs total energy = -1332.05445075 Ry Harris-Foulkes estimate = -1332.05445293 Ry estimated scf accuracy < 0.00000514 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 304.3 secs total energy = -1332.05445181 Ry Harris-Foulkes estimate = -1332.05445202 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.8 total cpu time spent up to now is 335.0 secs total energy = -1332.05445196 Ry Harris-Foulkes estimate = -1332.05445195 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-12, avg # of iterations = 5.0 total cpu time spent up to now is 375.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30653 PWs) bands (ev): -8.7378 -8.7378 -8.4927 -8.4927 -8.4037 -8.4037 -8.3338 -8.3338 -8.3336 -8.3336 -8.3270 -8.3270 -8.3270 -8.3270 -8.3170 -8.3170 -8.3116 -8.3116 -8.1812 -8.1812 -8.1746 -8.1746 -8.1744 -8.1744 -8.1730 -8.1730 -8.1507 -8.1507 -8.0948 -8.0948 -8.0767 -8.0767 -3.6249 -3.6249 -3.6235 -3.6235 -3.6027 -3.6027 -3.5976 -3.5976 -3.5906 -3.5906 -3.5836 -3.5836 -3.5804 -3.5804 -3.5722 -3.5722 -3.4458 -3.4458 -3.4345 -3.4345 -3.3900 -3.3900 -3.3851 -3.3851 -3.3559 -3.3559 -3.3514 -3.3514 -3.3480 -3.3480 -3.3393 -3.3393 -2.1849 -2.1849 -2.1289 -2.1289 -2.0732 -2.0732 -2.0419 -2.0419 -2.0297 -2.0297 -1.9818 -1.9818 -1.9644 -1.9644 -1.9447 -1.9447 -1.9139 -1.9139 -1.9097 -1.9097 -1.9021 -1.9021 -1.8908 -1.8908 -1.8580 -1.8580 -1.8209 -1.8209 -1.7495 -1.7495 -1.7322 -1.7322 -1.6299 -1.6299 -1.6280 -1.6280 -1.6225 -1.6225 -1.6111 -1.6111 -1.6101 -1.6101 -1.5944 -1.5944 -1.5730 -1.5730 -1.5583 -1.5583 -1.1765 -1.1765 -1.1098 -1.1098 -1.0743 -1.0743 -0.9850 -0.9850 -0.8908 -0.8908 -0.7681 -0.7681 -0.7380 -0.7380 -0.2409 -0.2409 0.8431 0.8431 1.0599 1.0599 1.1478 1.1478 1.1900 1.1900 1.2135 1.2135 1.2375 1.2375 1.4761 1.4761 1.5596 1.5596 1.6003 1.6003 1.6857 1.6857 1.7155 1.7155 1.7250 1.7250 1.7772 1.7772 1.7973 1.7973 1.8448 1.8448 1.9760 1.9760 2.0092 2.0092 2.0934 2.0934 2.4029 2.4029 2.4349 2.4349 2.4522 2.4522 2.4634 2.4634 2.4914 2.4914 2.5861 2.5861 2.6044 2.6044 2.7717 2.7717 2.7995 2.7995 2.8441 2.8441 2.9038 2.9038 3.0297 3.0297 3.1079 3.1079 3.1096 3.1096 3.1151 3.1151 3.1933 3.1933 3.3206 3.3206 3.3349 3.3349 3.4021 3.4021 3.4113 3.4113 3.8835 3.8835 3.9243 3.9243 5.0137 5.0137 5.5425 5.5425 5.7155 5.7155 5.8294 5.8294 5.9353 5.9353 5.9532 5.9532 6.0301 6.0301 6.2085 6.2085 7.4967 7.4967 7.6760 7.6760 7.9025 7.9025 8.1125 8.1125 8.4540 8.4540 8.5448 8.5448 8.8115 8.8115 9.4040 9.4040 9.4214 9.4214 9.4362 9.4362 9.5759 9.5759 9.5914 9.5914 9.6170 9.6170 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2375 ( 30636 PWs) bands (ev): -8.7012 -8.7012 -8.6005 -8.6005 -8.3333 -8.3333 -8.3332 -8.3332 -8.3275 -8.3275 -8.3275 -8.3275 -8.3158 -8.3158 -8.3130 -8.3130 -8.2912 -8.2912 -8.1886 -8.1886 -8.1766 -8.1766 -8.1765 -8.1765 -8.1734 -8.1734 -8.1722 -8.1722 -8.0933 -8.0933 -8.0861 -8.0861 -3.6246 -3.6246 -3.6238 -3.6238 -3.6006 -3.6006 -3.5974 -3.5974 -3.5886 -3.5886 -3.5829 -3.5829 -3.5809 -3.5809 -3.5751 -3.5751 -3.4435 -3.4435 -3.4378 -3.4378 -3.3891 -3.3891 -3.3867 -3.3867 -3.3560 -3.3560 -3.3541 -3.3541 -3.3450 -3.3450 -3.3409 -3.3409 -2.1710 -2.1710 -2.1424 -2.1424 -2.0678 -2.0678 -2.0531 -2.0531 -2.0237 -2.0237 -2.0051 -2.0051 -1.9383 -1.9383 -1.9360 -1.9360 -1.9232 -1.9232 -1.9059 -1.9059 -1.9045 -1.9045 -1.9018 -1.9018 -1.8486 -1.8486 -1.8304 -1.8304 -1.7463 -1.7463 -1.7381 -1.7381 -1.6372 -1.6372 -1.6324 -1.6324 -1.6210 -1.6210 -1.6127 -1.6127 -1.6096 -1.6096 -1.6016 -1.6016 -1.5672 -1.5672 -1.5590 -1.5590 -1.1493 -1.1493 -1.1068 -1.1068 -1.0622 -1.0622 -1.0089 -1.0089 -0.8466 -0.8466 -0.7905 -0.7905 -0.6131 -0.6131 -0.3744 -0.3744 0.8898 0.8898 0.9698 0.9698 1.0176 1.0176 1.0274 1.0274 1.0993 1.0993 1.1572 1.1572 1.4333 1.4333 1.6207 1.6207 1.7390 1.7390 1.7501 1.7501 1.7643 1.7643 1.8213 1.8213 1.8657 1.8657 1.9657 1.9657 2.0455 2.0455 2.0528 2.0528 2.2293 2.2293 2.2511 2.2511 2.2967 2.2967 2.3343 2.3343 2.3915 2.3915 2.4061 2.4061 2.5098 2.5098 2.5359 2.5359 2.6263 2.6263 2.6379 2.6379 2.7176 2.7176 2.8184 2.8184 2.9427 2.9427 2.9490 2.9490 3.0218 3.0218 3.0982 3.0982 3.1499 3.1499 3.2135 3.2135 3.2613 3.2613 3.3320 3.3320 3.3568 3.3568 3.4608 3.4608 3.6187 3.6187 3.8104 3.8104 5.3702 5.3702 5.6938 5.6938 5.7214 5.7214 5.8907 5.8907 5.9525 5.9525 5.9728 5.9728 6.0352 6.0352 6.1068 6.1068 7.6799 7.6799 7.8627 7.8627 7.9791 7.9791 8.1502 8.1502 8.3143 8.3143 8.4441 8.4441 8.5115 8.5115 8.8246 8.8246 9.3154 9.3154 9.3311 9.3311 9.3943 9.3943 9.4467 9.4467 9.6074 9.6076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 30574 PWs) bands (ev): -8.6675 -8.6675 -8.4953 -8.4953 -8.4529 -8.4529 -8.3771 -8.3771 -8.3630 -8.3630 -8.3145 -8.3145 -8.2952 -8.2952 -8.2898 -8.2898 -8.2454 -8.2454 -8.2157 -8.2157 -8.2134 -8.2134 -8.1734 -8.1734 -8.1667 -8.1667 -8.1363 -8.1363 -8.1258 -8.1258 -8.0954 -8.0954 -3.6220 -3.6220 -3.6139 -3.6139 -3.5934 -3.5934 -3.5906 -3.5906 -3.5878 -3.5878 -3.5861 -3.5861 -3.5801 -3.5801 -3.5505 -3.5505 -3.5000 -3.5000 -3.4599 -3.4599 -3.4020 -3.4020 -3.3801 -3.3801 -3.3711 -3.3711 -3.3565 -3.3565 -3.3461 -3.3461 -3.3415 -3.3415 -2.1732 -2.1732 -2.1389 -2.1389 -2.0813 -2.0813 -2.0702 -2.0702 -2.0074 -2.0074 -1.9785 -1.9785 -1.9738 -1.9738 -1.9613 -1.9613 -1.9334 -1.9334 -1.9136 -1.9136 -1.8892 -1.8892 -1.8864 -1.8864 -1.8458 -1.8458 -1.8182 -1.8182 -1.7848 -1.7848 -1.7132 -1.7132 -1.6536 -1.6536 -1.6419 -1.6419 -1.6227 -1.6227 -1.6141 -1.6141 -1.5968 -1.5968 -1.5921 -1.5921 -1.5845 -1.5845 -1.5677 -1.5677 -1.0944 -1.0944 -1.0388 -1.0388 -1.0165 -1.0165 -0.8871 -0.8871 -0.7621 -0.7621 -0.7074 -0.7074 -0.5252 -0.5252 -0.2544 -0.2544 0.8368 0.8368 0.9976 0.9976 1.1092 1.1092 1.1478 1.1478 1.1554 1.1554 1.2684 1.2684 1.3989 1.3989 1.4166 1.4166 1.5765 1.5765 1.6487 1.6487 1.7369 1.7369 1.8089 1.8089 1.8329 1.8329 1.9129 1.9129 1.9608 1.9608 2.0340 2.0340 2.0584 2.0584 2.1687 2.1687 2.2876 2.2876 2.3155 2.3155 2.4011 2.4011 2.4473 2.4473 2.5202 2.5202 2.5443 2.5443 2.5935 2.5935 2.6298 2.6298 2.6601 2.6601 2.7196 2.7196 2.7864 2.7864 2.8502 2.8502 2.8849 2.8849 3.0662 3.0662 3.0913 3.0913 3.1094 3.1094 3.1345 3.1345 3.2290 3.2290 3.2768 3.2768 3.4197 3.4197 3.5226 3.5226 3.7936 3.7936 5.5887 5.5887 5.8511 5.8511 5.9252 5.9252 5.9487 5.9487 6.0549 6.0549 6.2119 6.2119 6.2994 6.2994 6.3516 6.3516 7.8828 7.8828 8.1257 8.1257 8.2307 8.2307 8.3816 8.3816 8.6145 8.6145 8.7228 8.7228 8.7834 8.7834 9.0309 9.0309 9.1369 9.1369 9.2572 9.2572 9.3577 9.3577 9.5050 9.5050 9.5857 9.5858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2375 ( 30581 PWs) bands (ev): -8.6349 -8.6349 -8.5458 -8.5458 -8.4756 -8.4756 -8.4203 -8.4203 -8.2948 -8.2948 -8.2904 -8.2904 -8.2771 -8.2771 -8.2740 -8.2740 -8.2477 -8.2477 -8.2155 -8.2155 -8.2136 -8.2136 -8.1934 -8.1934 -8.1631 -8.1631 -8.1465 -8.1465 -8.1261 -8.1261 -8.1084 -8.1084 -3.6225 -3.6225 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2.1855 2.2284 2.2284 2.3082 2.3082 2.3481 2.3481 2.3891 2.3891 2.4413 2.4413 2.5676 2.5676 2.5754 2.5754 2.6341 2.6341 2.6785 2.6785 2.7140 2.7140 2.7925 2.7925 2.8516 2.8516 2.8809 2.8809 2.9785 2.9785 3.0101 3.0101 3.0510 3.0510 3.1190 3.1190 3.3363 3.3363 3.3956 3.3956 3.5045 3.5045 3.5757 3.5757 3.7918 3.7918 5.5849 5.5849 5.6485 5.6485 5.8599 5.8599 5.9705 5.9705 6.1876 6.1876 6.2346 6.2346 6.3084 6.3084 6.3511 6.3511 7.9891 7.9891 8.1791 8.1791 8.2571 8.2571 8.3725 8.3725 8.5243 8.5243 8.5895 8.5895 8.7726 8.7726 8.8359 8.8359 9.0704 9.0704 9.1330 9.1330 9.2413 9.2413 9.4651 9.4651 9.4854 9.4855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.3436 3.5360 3.5360 5.9436 5.9436 6.0412 6.0412 6.0618 6.0618 6.1272 6.1272 6.2706 6.2706 6.4092 6.4092 6.5015 6.5015 6.6141 6.6141 8.0614 8.0614 8.3700 8.3700 8.4690 8.4690 8.6049 8.6049 8.6457 8.6457 8.7969 8.7969 8.8521 8.8521 9.1322 9.1322 9.1539 9.1539 9.2287 9.2287 9.3509 9.3509 9.5585 9.5585 9.5781 9.5781 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2375 ( 30564 PWs) bands (ev): -8.5724 -8.5724 -8.4941 -8.4941 -8.4413 -8.4413 -8.4008 -8.4008 -8.3876 -8.3876 -8.3596 -8.3596 -8.2983 -8.2983 -8.2820 -8.2820 -8.2472 -8.2472 -8.2462 -8.2462 -8.2012 -8.2012 -8.1793 -8.1793 -8.1590 -8.1590 -8.1404 -8.1404 -8.1261 -8.1261 -8.1098 -8.1098 -3.6096 -3.6096 -3.6029 -3.6029 -3.5958 -3.5958 -3.5936 -3.5936 -3.5871 -3.5871 -3.5759 -3.5759 -3.5740 -3.5740 -3.5430 -3.5430 -3.5106 -3.5106 -3.4644 -3.4644 -3.4573 -3.4573 -3.4178 -3.4178 -3.3658 -3.3658 -3.3540 -3.3540 -3.3438 -3.3438 -3.3403 -3.3403 -2.1613 -2.1613 -2.1473 -2.1473 -2.0981 -2.0981 -2.0902 -2.0902 -2.0016 -2.0016 -1.9836 -1.9836 -1.9700 -1.9700 -1.9501 -1.9501 -1.9240 -1.9240 -1.9209 -1.9209 -1.8938 -1.8938 -1.8904 -1.8904 -1.8515 -1.8515 -1.8277 -1.8277 -1.7355 -1.7355 -1.7172 -1.7172 -1.6603 -1.6603 -1.6486 -1.6486 -1.6364 -1.6364 -1.6236 -1.6236 -1.6141 -1.6141 -1.5978 -1.5978 -1.5921 -1.5921 -1.5861 -1.5861 -1.0852 -1.0852 -1.0055 -1.0055 -0.8122 -0.8122 -0.7581 -0.7581 -0.6534 -0.6534 -0.5995 -0.5995 -0.3723 -0.3723 -0.2907 -0.2907 0.9166 0.9166 0.9592 0.9592 1.0102 1.0102 1.1065 1.1065 1.2169 1.2169 1.3301 1.3301 1.4333 1.4333 1.5074 1.5074 1.5317 1.5317 1.5796 1.5796 1.6648 1.6648 1.7049 1.7049 1.8026 1.8026 1.8308 1.8308 1.9387 1.9387 2.0422 2.0422 2.0792 2.0792 2.1536 2.1536 2.1866 2.1866 2.2218 2.2218 2.2715 2.2715 2.3463 2.3463 2.4172 2.4172 2.4976 2.4976 2.5849 2.5849 2.6200 2.6200 2.6283 2.6283 2.6976 2.6976 2.7153 2.7153 2.7956 2.7956 2.8604 2.8604 2.9095 2.9095 2.9819 2.9819 3.0390 3.0390 3.0970 3.0970 3.1461 3.1461 3.2635 3.2635 3.3257 3.3257 3.4491 3.4491 3.6235 3.6235 5.9375 5.9375 6.0509 6.0509 6.0830 6.0830 6.1872 6.1872 6.2560 6.2560 6.3629 6.3629 6.5373 6.5373 6.5778 6.5778 8.1823 8.1823 8.3162 8.3162 8.5030 8.5030 8.6492 8.6492 8.6711 8.6711 8.8107 8.8107 8.8465 8.8465 9.0204 9.0204 9.1106 9.1106 9.2091 9.2091 9.3869 9.3869 9.4064 9.4064 9.4974 9.4975 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4666 ev ! total energy = -1332.05445196 Ry Harris-Foulkes estimate = -1332.05445197 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.38995953 Ry hartree contribution = 299.21985947 Ry xc contribution = -508.44653286 Ry ewald contribution = -760.43781905 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgI2.save init_run : 12.94s CPU 9.95s WALL ( 1 calls) electrons : 456.40s CPU 364.01s WALL ( 1 calls) Called by init_run: wfcinit : 8.30s CPU 6.49s WALL ( 1 calls) potinit : 0.62s CPU 0.54s WALL ( 1 calls) Called by electrons: c_bands : 320.23s CPU 285.88s WALL ( 11 calls) sum_band : 114.59s CPU 62.36s WALL ( 11 calls) v_of_rho : 1.18s CPU 0.62s WALL ( 11 calls) v_h : 0.10s CPU 0.05s WALL ( 11 calls) v_xc : 1.08s CPU 0.57s WALL ( 11 calls) newd : 20.71s CPU 15.03s WALL ( 11 calls) mix_rho : 0.61s CPU 0.35s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.99s CPU 1.06s WALL ( 138 calls) cegterg : 292.98s CPU 271.76s WALL ( 66 calls) Called by sum_band: sum_band:bec : 7.10s CPU 3.61s WALL ( 66 calls) addusdens : 20.34s CPU 13.61s WALL ( 11 calls) Called by *egterg: h_psi : 150.48s CPU 127.70s WALL ( 363 calls) s_psi : 29.32s CPU 29.42s WALL ( 363 calls) g_psi : 0.52s CPU 0.57s WALL ( 291 calls) cdiaghg : 61.28s CPU 62.29s WALL ( 351 calls) cegterg:over : 21.27s CPU 21.22s WALL ( 291 calls) cegterg:upda : 16.56s CPU 17.35s WALL ( 291 calls) cegterg:last : 8.35s CPU 8.37s WALL ( 73 calls) cdiaghg:chol : 4.24s CPU 4.32s WALL ( 351 calls) cdiaghg:inve : 3.18s CPU 3.27s WALL ( 351 calls) cdiaghg:para : 6.60s CPU 6.70s WALL ( 702 calls) Called by h_psi: h_psi:vloc : 98.07s CPU 75.33s WALL ( 363 calls) h_psi:vnl : 50.97s CPU 51.17s WALL ( 363 calls) add_vuspsi : 25.63s CPU 25.92s WALL ( 363 calls) General routines calbec : 48.95s CPU 37.26s WALL ( 429 calls) fft : 3.62s CPU 1.98s WALL ( 335 calls) ffts : 0.38s CPU 0.17s WALL ( 88 calls) fftw : 114.33s CPU 77.84s WALL ( 237116 calls) interpolate : 1.16s CPU 0.63s WALL ( 88 calls) Parallel routines fft_scatter : 40.49s CPU 32.82s WALL ( 237539 calls) PWSCF : 7m57.79s CPU 6m29.72s WALL This run was terminated on: 0:42:34 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=