Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:26 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 55 15 5131 1503 221 Max 126 56 16 5134 1520 224 Sum 4507 1993 559 184747 54353 7995 bravais-lattice index = 14 lattice parameter (alat) = 12.5346 a.u. unit-cell volume = 1290.7759 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 12.534552 celldm(2)= 1.000000 celldm(3)= 0.756822 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 0.756822 ) 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 1.321315 ) 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) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 4 180 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3784110 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3784110 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2642629), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5285259), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2642629), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5285259), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2642629), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5285259), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2642629), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5285259), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 184747 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 54353 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 386, 110) NL pseudopotentials 0.80 Mb ( 193, 272) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5134) G-vector shells 0.02 Mb ( 2301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 386, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 91.98981, renormalised to 92.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 7.9 total cpu time spent up to now is 21.6 secs total energy = -748.20424477 Ry Harris-Foulkes estimate = -748.50500746 Ry estimated scf accuracy < 0.38115296 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 5.4 total cpu time spent up to now is 31.0 secs total energy = -748.28696483 Ry Harris-Foulkes estimate = -748.58020052 Ry estimated scf accuracy < 0.62152877 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 4.8 total cpu time spent up to now is 38.3 secs total energy = -748.40717380 Ry Harris-Foulkes estimate = -748.41636512 Ry estimated scf accuracy < 0.01756423 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 9.4 total cpu time spent up to now is 50.4 secs total energy = -748.41346126 Ry Harris-Foulkes estimate = -748.41345295 Ry estimated scf accuracy < 0.00042332 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 5.0 total cpu time spent up to now is 59.7 secs total energy = -748.41393323 Ry Harris-Foulkes estimate = -748.41398518 Ry estimated scf accuracy < 0.00010614 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.3 secs total energy = -748.41394684 Ry Harris-Foulkes estimate = -748.41395059 Ry estimated scf accuracy < 0.00000554 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 4.2 total cpu time spent up to now is 74.4 secs total energy = -748.41395465 Ry Harris-Foulkes estimate = -748.41395660 Ry estimated scf accuracy < 0.00000352 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.2 total cpu time spent up to now is 80.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6783 PWs) bands (ev): -30.0596 -30.0596 -30.0579 -30.0579 -11.3425 -11.3425 -11.3306 -11.3306 -10.9682 -10.9682 -10.9666 -10.9666 -10.9549 -10.9549 -10.9516 -10.9516 2.6389 2.6389 2.8914 2.8914 2.9576 2.9576 2.9603 2.9603 2.9793 2.9793 2.9793 2.9793 2.9952 2.9952 3.0314 3.0314 3.0849 3.0849 3.0944 3.0944 3.1011 3.1011 3.1343 3.1343 3.1455 3.1455 4.4339 4.4339 4.5825 4.5825 4.5889 4.5889 4.7156 4.7156 4.7204 4.7204 4.9085 4.9085 4.9219 4.9219 5.0159 5.0159 5.0164 5.0164 5.0376 5.0376 5.0642 5.0642 5.1196 5.1196 5.1483 5.1483 5.4581 5.4581 5.4947 5.4947 5.6364 5.6364 5.6438 5.6438 5.7178 5.7178 7.7381 7.7381 7.9882 7.9882 8.6039 8.6039 8.7727 8.7727 8.8817 8.8817 9.2171 9.2171 10.3545 10.3545 12.4002 12.4002 13.0909 13.0909 13.3088 13.3088 13.7832 13.7832 13.8863 13.8863 14.1992 14.1992 14.4001 14.4001 14.5562 14.5562 15.1398 15.1398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2643 ( 6825 PWs) bands (ev): -30.0594 -30.0594 -30.0580 -30.0580 -11.3418 -11.3418 -11.3322 -11.3322 -10.9685 -10.9685 -10.9649 -10.9649 -10.9578 -10.9578 -10.9527 -10.9527 2.8437 2.8437 2.9150 2.9150 2.9182 2.9182 2.9185 2.9185 2.9451 2.9451 2.9952 2.9952 3.0256 3.0256 3.0279 3.0279 3.0834 3.0834 3.1089 3.1089 3.1303 3.1303 3.1433 3.1433 3.2242 3.2242 4.4618 4.4618 4.5673 4.5673 4.6221 4.6221 4.6781 4.6781 4.6835 4.6835 4.7810 4.7810 5.0143 5.0143 5.0300 5.0300 5.0363 5.0363 5.0580 5.0580 5.1151 5.1151 5.1250 5.1250 5.1815 5.1815 5.3379 5.3379 5.4720 5.4720 5.6488 5.6488 5.6727 5.6727 5.7888 5.7888 7.4949 7.4949 7.9068 7.9068 8.1297 8.1297 9.0222 9.0222 9.1462 9.1462 9.5455 9.5455 10.4072 10.4072 11.6282 11.6282 11.7495 11.7495 12.5017 12.5017 12.8782 12.8782 13.6331 13.6331 14.9451 14.9451 14.9598 14.9598 15.1156 15.1156 15.3104 15.3106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5285 ( 6842 PWs) bands (ev): -30.0589 -30.0589 -30.0584 -30.0584 -11.3396 -11.3396 -11.3359 -11.3359 -10.9677 -10.9677 -10.9636 -10.9636 -10.9604 -10.9604 -10.9558 -10.9558 2.8974 2.8974 2.9158 2.9158 2.9203 2.9203 2.9553 2.9553 2.9927 2.9927 3.0159 3.0159 3.0535 3.0535 3.0648 3.0648 3.0795 3.0795 3.0851 3.0851 3.0996 3.0996 3.1148 3.1148 3.8266 3.8266 4.4043 4.4043 4.5856 4.5856 4.5883 4.5883 4.6053 4.6053 4.6626 4.6626 4.7797 4.7797 4.9015 4.9015 5.0674 5.0674 5.0981 5.0981 5.1261 5.1261 5.1710 5.1710 5.2189 5.2189 5.2379 5.2379 5.3008 5.3008 5.4803 5.4803 5.6724 5.6724 5.7132 5.7132 5.7670 5.7670 5.8864 5.8864 8.4988 8.4988 8.6401 8.6401 9.3755 9.3755 9.4164 9.4164 10.2542 10.2542 10.3161 10.3161 10.5007 10.5007 10.7854 10.7854 11.1012 11.1012 11.5324 11.5324 14.0344 14.0344 14.4977 14.4977 15.1062 15.1063 15.1453 15.1454 15.3394 15.3394 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 0.9996 0.9996 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 0.2887-0.0000 ( 6815 PWs) bands (ev): -30.0593 -30.0593 -30.0581 -30.0581 -11.3418 -11.3418 -11.3329 -11.3329 -10.9678 -10.9678 -10.9665 -10.9665 -10.9567 -10.9567 -10.9535 -10.9535 2.8547 2.8547 2.9364 2.9364 2.9926 2.9926 2.9967 2.9967 3.0108 3.0108 3.0182 3.0182 3.0366 3.0366 3.0544 3.0544 3.0730 3.0730 3.1372 3.1372 3.1598 3.1598 3.1728 3.1728 3.1772 3.1772 4.3879 4.3879 4.5393 4.5393 4.6673 4.6673 4.7426 4.7426 4.7725 4.7725 4.8747 4.8747 4.8982 4.8982 4.9219 4.9219 4.9867 4.9867 5.0167 5.0167 5.0594 5.0594 5.1564 5.1564 5.2055 5.2055 5.3217 5.3217 5.4211 5.4211 5.5384 5.5384 5.6193 5.6193 5.6943 5.6943 6.3537 6.3537 7.5080 7.5080 7.6733 7.6733 9.5977 9.5977 9.7944 9.7944 10.5422 10.5422 11.0381 11.0381 12.4342 12.4342 12.6348 12.6348 12.8706 12.8706 13.2288 13.2288 13.4511 13.4511 14.1911 14.1911 14.3623 14.3623 14.3920 14.3920 14.5125 14.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2643 ( 6795 PWs) bands (ev): -30.0592 -30.0592 -30.0582 -30.0582 -11.3413 -11.3413 -11.3341 -11.3341 -10.9692 -10.9692 -10.9642 -10.9642 -10.9596 -10.9596 -10.9537 -10.9537 2.9302 2.9302 2.9480 2.9480 2.9540 2.9540 2.9793 2.9793 3.0032 3.0032 3.0372 3.0372 3.0518 3.0518 3.0784 3.0784 3.0849 3.0849 3.1353 3.1353 3.1501 3.1501 3.1685 3.1685 3.3843 3.3843 4.4430 4.4430 4.5913 4.5913 4.6500 4.6500 4.6771 4.6771 4.6968 4.6968 4.8065 4.8065 4.9313 4.9313 4.9944 4.9944 5.0255 5.0255 5.0404 5.0404 5.1112 5.1112 5.1439 5.1439 5.2049 5.2049 5.2735 5.2735 5.4012 5.4012 5.5613 5.5613 5.5932 5.5932 5.7074 5.7074 6.5464 6.5464 7.5849 7.5849 7.6802 7.6802 8.4603 8.4603 9.7458 9.7458 10.7132 10.7132 11.1375 11.1375 11.4508 11.4508 11.8054 11.8054 12.8025 12.8025 13.3231 13.3231 13.7265 13.7265 14.1892 14.1892 14.6250 14.6250 14.9369 14.9369 15.0643 15.0645 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5285 ( 6815 PWs) bands (ev): -30.0588 -30.0588 -30.0584 -30.0584 -11.3398 -11.3398 -11.3371 -11.3371 -10.9692 -10.9692 -10.9660 -10.9660 -10.9593 -10.9593 -10.9558 -10.9558 2.9179 2.9179 2.9523 2.9523 2.9715 2.9715 2.9965 2.9965 3.0202 3.0202 3.0448 3.0448 3.0805 3.0805 3.0871 3.0871 3.1139 3.1139 3.1253 3.1253 3.1381 3.1381 3.1448 3.1448 4.0237 4.0237 4.4425 4.4425 4.5905 4.5905 4.6221 4.6221 4.6390 4.6390 4.6704 4.6704 4.8206 4.8206 4.8935 4.8935 4.9836 4.9836 5.0157 5.0157 5.1075 5.1075 5.1554 5.1554 5.1633 5.1633 5.2656 5.2656 5.3033 5.3033 5.4256 5.4256 5.5233 5.5233 5.6297 5.6297 5.6805 5.6805 6.1745 6.1745 7.2299 7.2299 8.2017 8.2017 8.2492 8.2492 9.2110 9.2110 9.9375 9.9375 10.8129 10.8129 11.1861 11.1861 11.9567 11.9567 12.1765 12.1765 12.3474 12.3474 14.3038 14.3038 14.5077 14.5077 14.6769 14.6769 15.1230 15.1232 15.1422 15.1423 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 0.8241 0.8241 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 6774 PWs) bands (ev): -30.0590 -30.0590 -30.0584 -30.0584 -11.3400 -11.3400 -11.3360 -11.3360 -10.9677 -10.9677 -10.9643 -10.9643 -10.9607 -10.9607 -10.9546 -10.9546 2.9439 2.9439 3.0017 3.0017 3.0032 3.0032 3.0155 3.0155 3.0185 3.0185 3.0596 3.0596 3.0881 3.0881 3.0946 3.0946 3.1278 3.1278 3.1658 3.1658 3.1740 3.1740 3.2158 3.2158 3.5715 3.5715 4.2749 4.2749 4.5617 4.5617 4.6117 4.6117 4.7561 4.7561 4.7707 4.7707 4.8711 4.8711 4.8944 4.8944 4.9179 4.9179 4.9579 4.9579 5.0001 5.0001 5.0939 5.0939 5.1315 5.1315 5.1704 5.1704 5.2329 5.2329 5.3543 5.3543 5.3821 5.3821 5.4374 5.4374 5.5890 5.5890 5.6736 5.6736 7.2447 7.2447 7.3226 7.3226 10.4274 10.4274 10.5484 10.5484 10.7286 10.7286 11.6842 11.6842 11.8377 11.8377 12.3495 12.3495 12.6149 12.6149 12.7992 12.7992 13.4544 13.4544 14.1504 14.1504 14.6894 14.6894 14.6986 14.6986 15.1114 15.1114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2643 ( 6794 PWs) bands (ev): -30.0589 -30.0589 -30.0584 -30.0584 -11.3401 -11.3401 -11.3369 -11.3369 -10.9694 -10.9694 -10.9641 -10.9641 -10.9612 -10.9612 -10.9548 -10.9548 2.9471 2.9471 2.9769 2.9769 3.0024 3.0024 3.0158 3.0158 3.0478 3.0478 3.0680 3.0680 3.0760 3.0760 3.1098 3.1098 3.1283 3.1283 3.1741 3.1741 3.1861 3.1861 3.2022 3.2022 3.7961 3.7961 4.4135 4.4135 4.6039 4.6039 4.6480 4.6480 4.7282 4.7282 4.7526 4.7526 4.7734 4.7734 4.8615 4.8615 4.9804 4.9804 5.0110 5.0110 5.0181 5.0181 5.1026 5.1026 5.1288 5.1288 5.2172 5.2172 5.2561 5.2561 5.3143 5.3143 5.4065 5.4065 5.4999 5.4999 5.5479 5.5479 5.6437 5.6437 7.4471 7.4471 7.5602 7.5602 8.3666 8.3666 10.1185 10.1185 10.2150 10.2150 11.6477 11.6477 12.1202 12.1202 12.3297 12.3297 13.2590 13.2590 13.5145 13.5145 13.6124 13.6124 14.5019 14.5019 14.5295 14.5295 14.6118 14.6118 14.9294 14.9296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5285 ( 6780 PWs) bands (ev): -30.0586 -30.0586 -30.0585 -30.0585 -11.3398 -11.3398 -11.3385 -11.3385 -10.9704 -10.9704 -10.9682 -10.9682 -10.9584 -10.9584 -10.9560 -10.9560 2.9424 2.9424 2.9806 2.9806 3.0087 3.0087 3.0229 3.0229 3.0355 3.0355 3.0755 3.0755 3.0881 3.0881 3.1010 3.1010 3.1681 3.1681 3.1820 3.1820 3.1943 3.1943 3.2020 3.2020 4.3064 4.3064 4.5175 4.5175 4.6139 4.6139 4.6523 4.6523 4.7099 4.7099 4.7364 4.7364 4.7744 4.7744 4.8708 4.8708 4.9437 4.9437 5.0105 5.0105 5.0436 5.0436 5.0786 5.0786 5.1198 5.1198 5.1916 5.1916 5.3192 5.3192 5.3529 5.3529 5.4188 5.4188 5.6149 5.6149 5.6802 5.6802 6.1798 6.1798 6.6014 6.6014 7.3642 7.3642 8.0026 8.0026 9.0198 9.0198 9.5662 9.5662 10.7034 10.7034 12.3470 12.3470 12.5769 12.5769 13.4322 13.4322 13.7747 13.7747 14.2121 14.2121 14.2967 14.2967 14.3792 14.3792 14.4519 14.4519 15.1605 15.1606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 6792 PWs) bands (ev): -30.0590 -30.0590 -30.0584 -30.0584 -11.3400 -11.3400 -11.3360 -11.3360 -10.9681 -10.9681 -10.9643 -10.9643 -10.9597 -10.9597 -10.9552 -10.9552 2.9670 2.9670 2.9889 2.9889 2.9972 2.9972 3.0338 3.0338 3.0539 3.0539 3.0612 3.0612 3.0717 3.0717 3.0904 3.0904 3.1168 3.1168 3.1612 3.1612 3.1712 3.1712 3.2031 3.2031 3.5147 3.5147 4.3182 4.3182 4.5427 4.5427 4.5968 4.5968 4.7298 4.7298 4.8302 4.8302 4.8615 4.8615 4.8960 4.8960 4.9307 4.9307 4.9679 4.9679 5.0031 5.0031 5.0528 5.0528 5.1387 5.1387 5.2051 5.2051 5.2649 5.2649 5.3607 5.3607 5.4182 5.4182 5.5411 5.5411 5.6554 5.6554 5.7780 5.7780 6.1306 6.1306 8.6555 8.6555 9.4091 9.4091 10.6537 10.6537 10.7659 10.7659 11.5730 11.5730 12.3413 12.3413 12.4761 12.4761 12.5814 12.5814 12.9469 12.9469 13.3207 13.3207 14.0571 14.0571 14.5909 14.5909 14.7661 14.7661 14.9312 14.9312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2643 ( 6804 PWs) bands (ev): -30.0589 -30.0589 -30.0584 -30.0584 -11.3401 -11.3401 -11.3369 -11.3369 -10.9697 -10.9697 -10.9639 -10.9639 -10.9609 -10.9609 -10.9551 -10.9551 2.9608 2.9608 2.9857 2.9857 2.9992 2.9992 3.0313 3.0313 3.0418 3.0418 3.0618 3.0618 3.0843 3.0843 3.1103 3.1103 3.1318 3.1318 3.1581 3.1581 3.1741 3.1741 3.2047 3.2047 3.7416 3.7416 4.4253 4.4253 4.5787 4.5787 4.6558 4.6558 4.6926 4.6926 4.7506 4.7506 4.7907 4.7907 4.8785 4.8785 4.9617 4.9617 5.0085 5.0085 5.0445 5.0445 5.1008 5.1008 5.1689 5.1689 5.1925 5.1925 5.2613 5.2613 5.3037 5.3037 5.4727 5.4727 5.5286 5.5286 5.5861 5.5861 5.9280 5.9280 6.3754 6.3754 8.2417 8.2417 8.8661 8.8661 9.3279 9.3279 10.8300 10.8300 11.0223 11.0223 12.2938 12.2938 12.8556 12.8556 12.9359 12.9359 13.4181 13.4181 13.7420 13.7420 14.2052 14.2052 14.3689 14.3689 14.4734 14.4734 14.9520 14.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5285 ( 6788 PWs) bands (ev): -30.0586 -30.0586 -30.0585 -30.0585 -11.3397 -11.3397 -11.3385 -11.3385 -10.9713 -10.9713 -10.9666 -10.9666 -10.9599 -10.9599 -10.9552 -10.9552 2.9485 2.9485 2.9803 2.9803 3.0045 3.0045 3.0199 3.0199 3.0485 3.0485 3.0618 3.0618 3.1212 3.1212 3.1359 3.1359 3.1472 3.1472 3.1503 3.1503 3.1856 3.1856 3.2039 3.2039 4.2607 4.2607 4.5213 4.5213 4.6129 4.6129 4.6367 4.6367 4.6822 4.6822 4.7144 4.7144 4.8137 4.8137 4.8470 4.8470 4.9403 4.9403 4.9997 4.9997 5.0398 5.0398 5.0947 5.0947 5.1855 5.1855 5.2139 5.2139 5.2921 5.2921 5.3462 5.3462 5.4594 5.4594 5.5715 5.5715 5.6647 5.6647 6.5355 6.5355 6.6361 6.6361 7.0760 7.0760 7.9239 7.9239 8.3496 8.3496 10.7458 10.7458 11.1715 11.1715 11.8427 11.8427 12.2013 12.2013 12.9515 12.9515 13.4772 13.4772 13.9001 13.9001 14.2968 14.2968 14.4961 14.4961 14.6709 14.6709 15.1529 15.1529 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 0.9319 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.2071 ev ! total energy = -748.41395540 Ry Harris-Foulkes estimate = -748.41395540 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.49722496 Ry hartree contribution = 120.10561409 Ry xc contribution = -216.23131449 Ry ewald contribution = -560.79080481 Ry smearing contrib. (-TS) = -0.00022524 Ry convergence has been achieved in 8 iterations Writing output data file CaHg3.save init_run : 2.36s CPU 2.59s WALL ( 1 calls) electrons : 73.39s CPU 76.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.90s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 64.52s CPU 65.36s WALL ( 9 calls) sum_band : 7.28s CPU 8.12s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.08s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 1.52s CPU 2.39s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 228 calls) cegterg : 62.48s CPU 63.06s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.03s WALL ( 108 calls) addusdens : 0.86s CPU 1.68s WALL ( 9 calls) Called by *egterg: h_psi : 34.05s CPU 34.45s WALL ( 746 calls) s_psi : 3.74s CPU 3.78s WALL ( 746 calls) g_psi : 0.04s CPU 0.07s WALL ( 626 calls) cdiaghg : 19.47s CPU 19.72s WALL ( 722 calls) cegterg:over : 2.42s CPU 2.46s WALL ( 626 calls) cegterg:upda : 2.24s CPU 2.17s WALL ( 626 calls) cegterg:last : 0.92s CPU 0.93s WALL ( 132 calls) cdiaghg:chol : 1.22s CPU 1.23s WALL ( 722 calls) cdiaghg:inve : 0.88s CPU 0.96s WALL ( 722 calls) cdiaghg:para : 1.72s CPU 1.68s WALL ( 1444 calls) Called by h_psi: h_psi:vloc : 28.42s CPU 28.71s WALL ( 746 calls) h_psi:vnl : 5.55s CPU 5.64s WALL ( 746 calls) add_vuspsi : 3.07s CPU 3.09s WALL ( 746 calls) General routines calbec : 3.20s CPU 3.28s WALL ( 854 calls) fft : 0.17s CPU 0.18s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 30.53s CPU 30.59s WALL ( 187744 calls) interpolate : 0.08s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 9.49s CPU 9.60s WALL ( 188089 calls) PWSCF : 1m19.08s CPU 1m23.36s WALL This run was terminated on: 16:40:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=