Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:30:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 52 14 4046 1182 178 Max 118 53 15 4048 1205 181 Sum 8485 3761 1069 291407 85795 12887 bravais-lattice index = 14 lattice parameter (alat) = 16.0173 a.u. unit-cell volume = 2034.7796 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 16.017317 celldm(2)= 1.000000 celldm(3)= 0.495163 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 0.495163 ) 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 2.019538 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Ca 10.00 40.07800 Ca( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3365896), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6731793), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0097689), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3365896), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6731793), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0097689), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3365896), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6731793), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0097689), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 291407 G-vectors FFT dimensions: ( 108, 108, 54) Smooth grid: 85795 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 294, 130) NL pseudopotentials 0.76 Mb ( 147, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4047) G-vector shells 0.01 Mb ( 1918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 294, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.35 Mb ( 340, 2, 130) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 107.97056, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 8.8 total cpu time spent up to now is 36.5 secs total energy = -849.34854013 Ry Harris-Foulkes estimate = -849.58295627 Ry estimated scf accuracy < 0.30412572 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 5.2 total cpu time spent up to now is 47.7 secs total energy = -849.41561030 Ry Harris-Foulkes estimate = -849.60953154 Ry estimated scf accuracy < 0.38308749 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 3.4 total cpu time spent up to now is 55.7 secs total energy = -849.48923537 Ry Harris-Foulkes estimate = -849.49950360 Ry estimated scf accuracy < 0.02171778 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 6.5 total cpu time spent up to now is 68.5 secs total energy = -849.50160045 Ry Harris-Foulkes estimate = -849.50170745 Ry estimated scf accuracy < 0.00079604 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 6.0 total cpu time spent up to now is 79.2 secs total energy = -849.50198400 Ry Harris-Foulkes estimate = -849.50199540 Ry estimated scf accuracy < 0.00005462 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 5.8 total cpu time spent up to now is 91.0 secs total energy = -849.50201656 Ry Harris-Foulkes estimate = -849.50201688 Ry estimated scf accuracy < 0.00000161 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 4.9 total cpu time spent up to now is 103.3 secs total energy = -849.50201802 Ry Harris-Foulkes estimate = -849.50201810 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 4.3 total cpu time spent up to now is 112.1 secs total energy = -849.50201808 Ry Harris-Foulkes estimate = -849.50201809 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 4.9 total cpu time spent up to now is 124.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10765 PWs) bands (ev): -33.6118 -33.6118 -33.6113 -33.6113 -33.4151 -33.4151 -33.4141 -33.4141 -33.4131 -33.4131 -33.4131 -33.4131 -14.8700 -14.8700 -14.8616 -14.8616 -14.6842 -14.6842 -14.6748 -14.6748 -14.6737 -14.6737 -14.6532 -14.6532 -14.4994 -14.4994 -14.4898 -14.4898 -14.4799 -14.4799 -14.4717 -14.4717 -14.3151 -14.3151 -14.3144 -14.3144 -14.3003 -14.3003 -14.2857 -14.2857 -14.2741 -14.2741 -14.2704 -14.2704 -14.2621 -14.2621 -14.2593 -14.2593 -0.1630 -0.1630 -0.1603 -0.1603 -0.0890 -0.0890 -0.0618 -0.0618 -0.0615 -0.0615 -0.0551 -0.0551 -0.0465 -0.0465 -0.0298 -0.0298 1.2170 1.2170 1.5445 1.5445 1.5749 1.5749 1.5886 1.5886 1.6573 1.6573 1.7082 1.7082 1.7675 1.7675 1.7737 1.7737 1.7843 1.7843 1.8696 1.8696 1.8830 1.8830 1.9773 1.9773 1.9796 1.9796 2.4272 2.4272 3.6726 3.6726 3.7585 3.7585 6.0431 6.0431 6.5337 6.5337 6.7573 6.7573 6.9406 6.9406 6.9704 6.9704 8.6010 8.6010 8.9541 8.9541 9.5744 9.5744 9.6037 9.6037 9.7918 9.7918 9.8829 9.8829 9.8869 9.8869 9.9572 9.9572 10.0344 10.0344 10.2817 10.2818 10.5793 10.5794 10.7434 10.7435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 ( 10737 PWs) bands (ev): -33.6113 -33.6113 -33.6109 -33.6109 -33.4148 -33.4148 -33.4137 -33.4137 -33.4127 -33.4127 -33.4126 -33.4126 -14.8704 -14.8704 -14.8653 -14.8653 -14.6828 -14.6828 -14.6794 -14.6794 -14.6770 -14.6770 -14.6574 -14.6574 -14.5033 -14.5033 -14.4923 -14.4923 -14.4789 -14.4789 -14.4730 -14.4730 -14.3134 -14.3134 -14.3121 -14.3121 -14.3028 -14.3028 -14.2903 -14.2903 -14.2783 -14.2783 -14.2755 -14.2755 -14.2666 -14.2666 -14.2660 -14.2660 -0.1612 -0.1612 -0.1577 -0.1577 -0.0795 -0.0795 -0.0640 -0.0640 -0.0542 -0.0542 -0.0525 -0.0525 -0.0415 -0.0415 -0.0246 -0.0246 1.3587 1.3587 1.5457 1.5457 1.5596 1.5596 1.5884 1.5884 1.6833 1.6833 1.7181 1.7181 1.8040 1.8040 1.8166 1.8166 1.8586 1.8586 1.8822 1.8822 1.8841 1.8841 1.9679 1.9679 1.9748 1.9748 2.5674 2.5674 3.8370 3.8370 3.9118 3.9118 6.2396 6.2396 6.7888 6.7888 6.8613 6.8613 7.1201 7.1201 7.1579 7.1579 8.4156 8.4156 8.7169 8.7169 9.0083 9.0083 9.1608 9.1608 9.2688 9.2688 9.3818 9.3818 9.6981 9.6981 9.8367 9.8367 9.8538 9.8538 9.9713 9.9713 10.1373 10.1373 10.6042 10.6043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6732 ( 10697 PWs) bands (ev): -33.6102 -33.6102 -33.6100 -33.6100 -33.4140 -33.4140 -33.4128 -33.4128 -33.4118 -33.4118 -33.4118 -33.4118 -14.8734 -14.8734 -14.8713 -14.8713 -14.6912 -14.6912 -14.6826 -14.6826 -14.6800 -14.6800 -14.6664 -14.6664 -14.5102 -14.5102 -14.4966 -14.4966 -14.4780 -14.4780 -14.4734 -14.4734 -14.3120 -14.3120 -14.3102 -14.3102 -14.3073 -14.3073 -14.3025 -14.3025 -14.2857 -14.2857 -14.2847 -14.2847 -14.2784 -14.2784 -14.2716 -14.2716 -0.1630 -0.1630 -0.1478 -0.1478 -0.0806 -0.0806 -0.0622 -0.0622 -0.0597 -0.0597 -0.0385 -0.0385 -0.0229 -0.0229 -0.0194 -0.0194 1.5028 1.5028 1.5388 1.5388 1.5454 1.5454 1.5678 1.5678 1.6890 1.6890 1.7358 1.7358 1.8112 1.8112 1.8376 1.8376 1.9429 1.9429 1.9478 1.9478 1.9698 1.9698 1.9752 1.9752 2.4031 2.4031 2.9287 2.9287 4.2807 4.2807 4.3282 4.3282 6.3763 6.3763 6.7131 6.7131 7.3539 7.3539 7.4923 7.4923 7.4986 7.4986 7.7251 7.7251 7.9521 7.9521 8.1962 8.1962 8.2000 8.2000 8.8149 8.8149 8.9805 8.9805 9.1925 9.1925 9.3754 9.3754 9.3955 9.3955 10.1660 10.1660 10.3124 10.3124 10.3371 10.3371 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 0.9971 0.9971 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0098 ( 10682 PWs) bands (ev): -33.6096 -33.6096 -33.6096 -33.6096 -33.4137 -33.4137 -33.4124 -33.4124 -33.4113 -33.4113 -33.4113 -33.4113 -14.8777 -14.8777 -14.8720 -14.8720 -14.6971 -14.6971 -14.6851 -14.6851 -14.6795 -14.6795 -14.6712 -14.6712 -14.5131 -14.5131 -14.4984 -14.4984 -14.4787 -14.4787 -14.4718 -14.4718 -14.3172 -14.3172 -14.3098 -14.3098 -14.3085 -14.3085 -14.3071 -14.3071 -14.2888 -14.2888 -14.2880 -14.2880 -14.2827 -14.2827 -14.2737 -14.2737 -0.1637 -0.1637 -0.1433 -0.1433 -0.0919 -0.0919 -0.0633 -0.0633 -0.0546 -0.0546 -0.0300 -0.0300 -0.0190 -0.0190 -0.0171 -0.0171 1.5292 1.5292 1.5338 1.5338 1.5441 1.5441 1.5537 1.5537 1.6841 1.6841 1.7429 1.7429 1.8055 1.8055 1.8381 1.8381 1.9435 1.9435 1.9674 1.9674 1.9954 1.9954 2.0240 2.0240 2.9362 2.9362 3.1713 3.1713 4.6226 4.6226 4.6496 4.6496 5.5228 5.5228 6.9371 6.9371 7.2131 7.2131 7.2596 7.2596 7.3831 7.3831 7.8404 7.8404 7.8889 7.8889 8.2521 8.2521 8.2804 8.2804 8.4965 8.4965 8.9413 8.9413 8.9515 8.9515 9.0069 9.0069 9.0278 9.0278 10.2072 10.2072 10.2076 10.2076 10.5307 10.5307 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 0.8474 0.8474 0.4085 0.4085 0.0000 0.0000 0.0000 0.0000 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 ( 10734 PWs) bands (ev): -33.6117 -33.6117 -33.6115 -33.6115 -33.4150 -33.4150 -33.4145 -33.4145 -33.4130 -33.4130 -33.4129 -33.4129 -14.8679 -14.8679 -14.8637 -14.8637 -14.6825 -14.6825 -14.6773 -14.6773 -14.6680 -14.6680 -14.6577 -14.6577 -14.4971 -14.4971 -14.4923 -14.4923 -14.4780 -14.4780 -14.4740 -14.4740 -14.3126 -14.3126 -14.3104 -14.3104 -14.3011 -14.3011 -14.2913 -14.2913 -14.2721 -14.2721 -14.2698 -14.2698 -14.2623 -14.2623 -14.2609 -14.2609 -0.1611 -0.1611 -0.1591 -0.1591 -0.0820 -0.0820 -0.0657 -0.0657 -0.0655 -0.0655 -0.0602 -0.0602 -0.0416 -0.0416 -0.0313 -0.0313 1.3655 1.3655 1.5261 1.5261 1.5609 1.5609 1.5924 1.5924 1.6712 1.6712 1.6956 1.6956 1.7766 1.7766 1.7833 1.7833 1.8142 1.8142 1.8639 1.8639 1.8668 1.8668 1.9811 1.9811 1.9873 1.9873 2.1503 2.1503 3.7684 3.7684 3.8144 3.8144 5.7400 5.7400 5.8589 5.8589 6.8697 6.8697 7.7967 7.7967 7.9491 7.9491 8.3734 8.3734 8.7866 8.7866 9.1794 9.1794 9.5620 9.5620 9.6059 9.6059 9.6693 9.6694 9.8169 9.8170 10.0599 10.0599 10.3491 10.3491 10.4360 10.4360 10.5135 10.5137 10.8274 10.8316 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 ( 10732 PWs) bands (ev): -33.6112 -33.6112 -33.6110 -33.6110 -33.4146 -33.4146 -33.4141 -33.4141 -33.4126 -33.4126 -33.4125 -33.4125 -14.8692 -14.8692 -14.8665 -14.8665 -14.6830 -14.6830 -14.6799 -14.6799 -14.6718 -14.6718 -14.6620 -14.6620 -14.5009 -14.5009 -14.4948 -14.4948 -14.4775 -14.4775 -14.4742 -14.4742 -14.3118 -14.3118 -14.3103 -14.3103 -14.3026 -14.3026 -14.2941 -14.2941 -14.2774 -14.2774 -14.2758 -14.2758 -14.2672 -14.2672 -14.2658 -14.2658 -0.1599 -0.1599 -0.1548 -0.1548 -0.0801 -0.0801 -0.0699 -0.0699 -0.0591 -0.0591 -0.0526 -0.0526 -0.0338 -0.0338 -0.0256 -0.0256 1.4503 1.4503 1.5356 1.5356 1.5487 1.5487 1.5906 1.5906 1.6931 1.6931 1.7113 1.7113 1.8032 1.8032 1.8114 1.8114 1.8681 1.8681 1.8755 1.8755 1.9366 1.9366 1.9750 1.9750 2.0040 2.0040 2.3275 2.3275 3.8911 3.8911 3.9391 3.9391 6.0014 6.0014 6.0948 6.0948 7.0780 7.0780 7.8642 7.8642 8.0126 8.0126 8.3755 8.3755 8.5522 8.5522 8.7040 8.7040 9.1031 9.1031 9.2261 9.2261 9.3307 9.3307 9.5302 9.5302 9.6679 9.6679 9.9283 9.9283 10.1128 10.1128 10.3336 10.3336 10.4714 10.4714 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6732 ( 10692 PWs) bands (ev): -33.6101 -33.6101 -33.6100 -33.6100 -33.4138 -33.4138 -33.4132 -33.4132 -33.4117 -33.4117 -33.4117 -33.4117 -14.8731 -14.8731 -14.8717 -14.8717 -14.6882 -14.6882 -14.6837 -14.6837 -14.6780 -14.6780 -14.6709 -14.6709 -14.5067 -14.5067 -14.4994 -14.4994 -14.4770 -14.4770 -14.4741 -14.4741 -14.3124 -14.3124 -14.3103 -14.3103 -14.3057 -14.3057 -14.3021 -14.3021 -14.2875 -14.2875 -14.2868 -14.2868 -14.2756 -14.2756 -14.2722 -14.2722 -0.1580 -0.1580 -0.1483 -0.1483 -0.0816 -0.0816 -0.0715 -0.0715 -0.0552 -0.0552 -0.0449 -0.0449 -0.0195 -0.0195 -0.0160 -0.0160 1.5225 1.5225 1.5340 1.5340 1.5464 1.5464 1.5677 1.5677 1.7045 1.7045 1.7296 1.7296 1.8049 1.8049 1.8160 1.8160 1.9361 1.9361 1.9423 1.9423 1.9840 1.9840 1.9879 1.9879 2.5252 2.5252 2.8027 2.8027 4.2409 4.2409 4.2929 4.2929 6.4635 6.4635 6.6657 6.6657 6.9437 6.9437 7.2396 7.2396 7.5813 7.5813 8.0897 8.0897 8.2994 8.2994 8.4149 8.4149 8.5308 8.5308 8.7321 8.7321 8.9082 8.9082 8.9677 8.9677 9.5577 9.5577 9.6833 9.6833 9.7960 9.7960 9.8640 9.8640 10.0750 10.0750 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 0.1460 0.1460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0098 ( 10712 PWs) bands (ev): -33.6096 -33.6096 -33.6096 -33.6096 -33.4134 -33.4134 -33.4127 -33.4127 -33.4113 -33.4113 -33.4113 -33.4113 -14.8763 -14.8763 -14.8736 -14.8736 -14.6927 -14.6927 -14.6854 -14.6854 -14.6805 -14.6805 -14.6755 -14.6755 -14.5089 -14.5089 -14.5015 -14.5015 -14.4770 -14.4770 -14.4737 -14.4737 -14.3151 -14.3151 -14.3107 -14.3107 -14.3073 -14.3073 -14.3065 -14.3065 -14.2925 -14.2925 -14.2912 -14.2912 -14.2783 -14.2783 -14.2745 -14.2745 -0.1568 -0.1568 -0.1466 -0.1466 -0.0858 -0.0858 -0.0676 -0.0676 -0.0580 -0.0580 -0.0432 -0.0432 -0.0138 -0.0138 -0.0119 -0.0119 1.5267 1.5267 1.5339 1.5339 1.5504 1.5504 1.5572 1.5572 1.7040 1.7040 1.7354 1.7354 1.7993 1.7993 1.8124 1.8124 1.9530 1.9530 1.9568 1.9568 2.0165 2.0165 2.0241 2.0241 3.0075 3.0075 3.1375 3.1375 4.5362 4.5362 4.5757 4.5757 5.7744 5.7744 6.4462 6.4462 7.0879 7.0879 7.2612 7.2612 7.5504 7.5504 7.7631 7.7631 8.0649 8.0649 8.4804 8.4804 8.5500 8.5500 8.6196 8.6196 8.7603 8.7603 9.0276 9.0276 9.1114 9.1114 9.4316 9.4316 9.7456 9.7456 9.8690 9.8690 9.9040 9.9040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 10724 PWs) bands (ev): -33.6116 -33.6116 -33.6115 -33.6115 -33.4149 -33.4149 -33.4147 -33.4147 -33.4129 -33.4129 -33.4129 -33.4129 -14.8669 -14.8669 -14.8647 -14.8647 -14.6800 -14.6800 -14.6757 -14.6757 -14.6682 -14.6682 -14.6615 -14.6615 -14.4963 -14.4963 -14.4939 -14.4939 -14.4766 -14.4766 -14.4746 -14.4746 -14.3102 -14.3102 -14.3064 -14.3064 -14.3040 -14.3040 -14.2961 -14.2961 -14.2702 -14.2702 -14.2688 -14.2688 -14.2629 -14.2629 -14.2621 -14.2621 -0.1590 -0.1590 -0.1585 -0.1585 -0.0782 -0.0782 -0.0713 -0.0713 -0.0685 -0.0685 -0.0643 -0.0643 -0.0376 -0.0376 -0.0318 -0.0318 1.4450 1.4450 1.5151 1.5151 1.5569 1.5569 1.5769 1.5769 1.6822 1.6822 1.6947 1.6947 1.7759 1.7759 1.7780 1.7780 1.8550 1.8550 1.8568 1.8568 1.9186 1.9186 1.9881 1.9881 1.9948 1.9948 2.1429 2.1429 3.4214 3.4214 3.6447 3.6447 5.8939 5.8939 6.2634 6.2634 7.1568 7.1568 7.6605 7.6605 8.0975 8.0975 8.3564 8.3564 8.5619 8.5619 8.9015 8.9015 9.4990 9.4990 9.7058 9.7058 9.7819 9.7819 9.9753 9.9754 10.0646 10.0646 10.1498 10.1498 10.4732 10.4732 10.5281 10.5287 10.6030 10.8137 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 ( 10722 PWs) bands (ev): -33.6111 -33.6111 -33.6110 -33.6110 -33.4145 -33.4145 -33.4142 -33.4142 -33.4125 -33.4125 -33.4125 -33.4125 -14.8686 -14.8686 -14.8671 -14.8671 -14.6811 -14.6811 -14.6777 -14.6777 -14.6722 -14.6722 -14.6658 -14.6658 -14.4997 -14.4997 -14.4963 -14.4963 -14.4765 -14.4765 -14.4747 -14.4747 -14.3098 -14.3098 -14.3077 -14.3077 -14.3040 -14.3040 -14.2976 -14.2976 -14.2768 -14.2768 -14.2758 -14.2758 -14.2670 -14.2670 -14.2663 -14.2663 -0.1579 -0.1579 -0.1548 -0.1548 -0.0803 -0.0803 -0.0737 -0.0737 -0.0616 -0.0616 -0.0582 -0.0582 -0.0278 -0.0278 -0.0240 -0.0240 1.4896 1.4896 1.5237 1.5237 1.5535 1.5535 1.5781 1.5781 1.7026 1.7026 1.7148 1.7148 1.8019 1.8019 1.8046 1.8046 1.8652 1.8652 1.8735 1.8735 1.9754 1.9754 1.9835 1.9835 2.0905 2.0905 2.3107 2.3107 3.5944 3.5944 3.7804 3.7804 6.1385 6.1385 6.4778 6.4778 7.2674 7.2674 7.8066 7.8066 8.1117 8.1117 8.3469 8.3469 8.5348 8.5348 8.7039 8.7039 8.8007 8.8007 8.9228 8.9228 9.5580 9.5580 9.6065 9.6065 9.6487 9.6487 9.9380 9.9381 10.1934 10.1934 10.2646 10.2646 10.4707 10.4708 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 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6732 ( 10716 PWs) bands (ev): -33.6101 -33.6101 -33.6101 -33.6101 -33.4136 -33.4136 -33.4133 -33.4133 -33.4117 -33.4117 -33.4117 -33.4117 -14.8728 -14.8728 -14.8720 -14.8720 -14.6856 -14.6856 -14.6822 -14.6822 -14.6791 -14.6791 -14.6745 -14.6745 -14.5049 -14.5049 -14.5010 -14.5010 -14.4762 -14.4762 -14.4745 -14.4745 -14.3114 -14.3114 -14.3099 -14.3099 -14.3051 -14.3051 -14.3023 -14.3023 -14.2897 -14.2897 -14.2889 -14.2889 -14.2736 -14.2736 -14.2721 -14.2721 -0.1549 -0.1549 -0.1492 -0.1492 -0.0828 -0.0828 -0.0765 -0.0765 -0.0553 -0.0553 -0.0507 -0.0507 -0.0150 -0.0150 -0.0128 -0.0128 1.5189 1.5189 1.5370 1.5370 1.5492 1.5492 1.5666 1.5666 1.7183 1.7183 1.7319 1.7319 1.8004 1.8004 1.8070 1.8070 1.9434 1.9434 1.9508 1.9508 1.9825 1.9825 1.9865 1.9865 2.6318 2.6318 2.7930 2.7930 4.0486 4.0486 4.1511 4.1511 6.6246 6.6246 6.8375 6.8375 7.0316 7.0316 7.2904 7.2904 7.7131 7.7131 8.0222 8.0222 8.0645 8.0645 8.2950 8.2950 8.5188 8.5188 8.7274 8.7274 9.1137 9.1137 9.1547 9.1547 9.5785 9.5785 9.6137 9.6137 9.6824 9.6824 9.7876 9.7876 9.9397 9.9398 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 0.1911 0.1911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0098 ( 10670 PWs) bands (ev): -33.6096 -33.6096 -33.6096 -33.6096 -33.4132 -33.4132 -33.4129 -33.4129 -33.4113 -33.4113 -33.4112 -33.4112 -14.8756 -14.8756 -14.8742 -14.8742 -14.6896 -14.6896 -14.6843 -14.6843 -14.6823 -14.6823 -14.6783 -14.6783 -14.5068 -14.5068 -14.5032 -14.5032 -14.4758 -14.4758 -14.4742 -14.4742 -14.3137 -14.3137 -14.3110 -14.3110 -14.3070 -14.3070 -14.3053 -14.3053 -14.2949 -14.2949 -14.2945 -14.2945 -14.2757 -14.2757 -14.2740 -14.2740 -0.1527 -0.1527 -0.1475 -0.1475 -0.0850 -0.0850 -0.0760 -0.0760 -0.0561 -0.0561 -0.0487 -0.0487 -0.0104 -0.0104 -0.0092 -0.0092 1.5238 1.5238 1.5285 1.5285 1.5562 1.5562 1.5594 1.5594 1.7196 1.7196 1.7359 1.7359 1.7946 1.7946 1.8023 1.8023 1.9634 1.9634 1.9699 1.9699 2.0137 2.0137 2.0165 2.0165 3.0739 3.0739 3.1501 3.1501 4.3873 4.3873 4.4435 4.4435 5.9762 5.9762 6.3758 6.3758 7.1520 7.1520 7.2798 7.2798 7.6610 7.6610 7.6674 7.6674 8.0712 8.0712 8.4528 8.4528 8.7103 8.7103 8.7513 8.7513 8.7951 8.7951 8.9195 8.9195 9.2279 9.2279 9.4952 9.4952 9.5520 9.5520 9.6843 9.6843 9.7229 9.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2754 ev ! total energy = -849.50201810 Ry Harris-Foulkes estimate = -849.50201810 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -269.40911925 Ry hartree contribution = 184.52978548 Ry xc contribution = -200.39498109 Ry ewald contribution = -564.22737627 Ry smearing contrib. (-TS) = -0.00032698 Ry convergence has been achieved in 9 iterations Writing output data file Ca3Hg2.save init_run : 3.25s CPU 3.42s WALL ( 1 calls) electrons : 114.14s CPU 116.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.94s CPU 102.99s WALL ( 10 calls) sum_band : 10.45s CPU 11.20s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.63s CPU 2.44s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 252 calls) cegterg : 99.46s CPU 100.47s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.42s WALL ( 120 calls) addusdens : 0.82s CPU 1.45s WALL ( 10 calls) Called by *egterg: h_psi : 55.54s CPU 56.36s WALL ( 859 calls) s_psi : 4.55s CPU 4.52s WALL ( 859 calls) g_psi : 0.09s CPU 0.07s WALL ( 727 calls) cdiaghg : 31.72s CPU 31.80s WALL ( 835 calls) cegterg:over : 4.32s CPU 4.35s WALL ( 727 calls) cegterg:upda : 3.09s CPU 3.12s WALL ( 727 calls) cegterg:last : 1.12s CPU 1.14s WALL ( 142 calls) cdiaghg:chol : 1.69s CPU 1.59s WALL ( 835 calls) cdiaghg:inve : 1.06s CPU 1.20s WALL ( 835 calls) cdiaghg:para : 2.52s CPU 2.46s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 46.43s CPU 47.24s WALL ( 859 calls) h_psi:vnl : 8.98s CPU 8.99s WALL ( 859 calls) add_vuspsi : 4.76s CPU 4.80s WALL ( 859 calls) General routines calbec : 5.30s CPU 5.34s WALL ( 979 calls) fft : 0.34s CPU 0.33s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 50.38s CPU 51.13s WALL ( 255244 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 30.38s CPU 30.88s WALL ( 255628 calls) PWSCF : 2m 2.55s CPU 2m 9.45s WALL This run was terminated on: 4:32:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=