Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:54: 2 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 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 67 28 7 2829 746 109 Max 68 29 8 2836 759 114 Sum 4891 2029 559 204033 54185 8007 bravais-lattice index = 14 lattice parameter (alat) = 13.0504 a.u. unit-cell volume = 1423.1841 (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 = 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)= 13.050448 celldm(2)= 1.000000 celldm(3)= 0.739357 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 0.739357 ) 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 1.352526 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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 ) ( -0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( -0.3696785 ) 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 ) ( -0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( -0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( 0.3696785 ) 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 ) ( -0.3696785 ) 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 ) ( -0.3696785 ) 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 0.2705053), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5410106), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2705053), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5410106), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2705053), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5410106), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2705053), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5410106), 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: 204033 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 54185 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 206, 110) NL pseudopotentials 0.43 Mb ( 103, 272) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2836) G-vector shells 0.01 Mb ( 1393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 206, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 91.98432, renormalised to 92.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 8.4 total cpu time spent up to now is 19.4 secs total energy = -738.52141359 Ry Harris-Foulkes estimate = -738.75497584 Ry estimated scf accuracy < 0.30183327 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 4.4 total cpu time spent up to now is 26.7 secs total energy = -738.57781573 Ry Harris-Foulkes estimate = -738.79233537 Ry estimated scf accuracy < 0.45067369 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.3 total cpu time spent up to now is 32.8 secs total energy = -738.67263574 Ry Harris-Foulkes estimate = -738.67996458 Ry estimated scf accuracy < 0.01455249 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 5.8 total cpu time spent up to now is 40.7 secs total energy = -738.67701402 Ry Harris-Foulkes estimate = -738.67707187 Ry estimated scf accuracy < 0.00037658 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 4.8 total cpu time spent up to now is 49.6 secs total energy = -738.67744676 Ry Harris-Foulkes estimate = -738.67748248 Ry estimated scf accuracy < 0.00009150 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 2.1 total cpu time spent up to now is 53.9 secs total energy = -738.67744760 Ry Harris-Foulkes estimate = -738.67745612 Ry estimated scf accuracy < 0.00001259 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.2 total cpu time spent up to now is 62.1 secs total energy = -738.67745863 Ry Harris-Foulkes estimate = -738.67746103 Ry estimated scf accuracy < 0.00000608 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 66.0 secs total energy = -738.67745813 Ry Harris-Foulkes estimate = -738.67745895 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 4.0 total cpu time spent up to now is 73.1 secs total energy = -738.67745874 Ry Harris-Foulkes estimate = -738.67745874 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 3.4 total cpu time spent up to now is 79.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6747 PWs) bands (ev): -24.7326 -24.7326 -24.7286 -24.7286 -7.6099 -7.6099 -7.5789 -7.5789 -6.4931 -6.4931 -6.4845 -6.4845 -6.4526 -6.4526 -6.4370 -6.4370 2.5185 2.5185 2.5778 2.5778 2.5785 2.5785 2.5814 2.5814 2.5988 2.5988 2.6074 2.6074 2.6488 2.6488 2.6538 2.6538 2.6688 2.6688 2.6710 2.6710 2.6820 2.6820 2.7084 2.7084 2.7635 2.7635 4.1057 4.1057 4.1399 4.1399 4.1735 4.1735 4.2819 4.2819 4.3084 4.3084 4.4449 4.4449 4.4551 4.4551 4.5014 4.5014 4.5014 4.5014 4.5164 4.5164 4.5708 4.5708 4.6398 4.6398 4.6510 4.6510 4.8562 4.8562 4.9391 4.9391 5.0198 5.0198 5.0341 5.0341 5.0783 5.0783 7.0100 7.0100 7.2129 7.2129 7.6069 7.6069 8.2207 8.2207 8.2496 8.2496 8.9184 8.9184 10.3766 10.3766 12.0083 12.0083 12.3700 12.3700 12.7256 12.7256 13.2129 13.2129 13.3957 13.3957 13.5694 13.5694 13.7130 13.7130 13.8476 13.8476 14.4243 14.4243 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 0.2705 ( 6770 PWs) bands (ev): -24.7320 -24.7320 -24.7288 -24.7288 -7.6085 -7.6085 -7.5835 -7.5835 -6.4958 -6.4958 -6.4779 -6.4779 -6.4636 -6.4636 -6.4393 -6.4393 2.5349 2.5349 2.5413 2.5413 2.5484 2.5484 2.6034 2.6034 2.6086 2.6086 2.6182 2.6182 2.6249 2.6249 2.6337 2.6337 2.6705 2.6705 2.6907 2.6907 2.7136 2.7136 2.7215 2.7215 3.0456 3.0456 4.0460 4.0460 4.2045 4.2045 4.2138 4.2138 4.2503 4.2503 4.2644 4.2644 4.3624 4.3624 4.5024 4.5024 4.5137 4.5137 4.5297 4.5297 4.5464 4.5464 4.6101 4.6101 4.6215 4.6215 4.6397 4.6397 4.7835 4.7835 4.8716 4.8716 5.0204 5.0204 5.0480 5.0480 5.1370 5.1370 7.0110 7.0110 7.1877 7.1877 7.3622 7.3622 8.3549 8.3549 8.3812 8.3812 9.2892 9.2892 9.9475 9.9475 11.1347 11.1347 11.2800 11.2800 11.7941 11.7941 12.1831 12.1831 13.3696 13.3696 14.8917 14.8918 14.9850 14.9850 15.1335 15.1336 15.1645 15.1645 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 0.5410 ( 6788 PWs) bands (ev): -24.7307 -24.7307 -24.7295 -24.7295 -7.6033 -7.6033 -7.5939 -7.5939 -6.4964 -6.4964 -6.4844 -6.4844 -6.4626 -6.4626 -6.4478 -6.4478 2.5270 2.5270 2.5410 2.5410 2.5947 2.5947 2.6066 2.6066 2.6172 2.6172 2.6413 2.6413 2.6416 2.6416 2.6518 2.6518 2.6556 2.6556 2.6649 2.6649 2.6677 2.6677 2.6935 2.6935 3.7730 3.7730 4.0826 4.0826 4.1375 4.1375 4.1672 4.1672 4.2210 4.2210 4.2598 4.2598 4.3157 4.3157 4.4403 4.4403 4.5524 4.5524 4.5805 4.5805 4.6114 4.6114 4.6445 4.6445 4.6732 4.6732 4.6806 4.6806 4.7249 4.7249 4.8926 4.8926 5.0378 5.0378 5.0816 5.0816 5.1040 5.1040 5.6174 5.6174 7.7322 7.7322 7.8355 7.8355 8.3657 8.3657 8.3998 8.3998 10.0337 10.0337 10.1723 10.1723 10.1823 10.1823 10.5016 10.5016 10.5899 10.5899 10.9869 10.9869 13.7018 13.7018 14.2634 14.2634 15.2855 15.2855 15.3352 15.3352 15.5264 15.5265 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 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 ( 6776 PWs) bands (ev): -24.7320 -24.7320 -24.7290 -24.7290 -7.6080 -7.6080 -7.5849 -7.5849 -6.4919 -6.4919 -6.4853 -6.4853 -6.4572 -6.4572 -6.4438 -6.4438 2.5591 2.5591 2.5764 2.5764 2.5955 2.5955 2.6090 2.6090 2.6119 2.6119 2.6343 2.6343 2.6576 2.6576 2.6695 2.6695 2.6819 2.6819 2.6978 2.6978 2.7201 2.7201 2.7374 2.7374 3.0639 3.0639 4.0891 4.0891 4.1254 4.1254 4.2507 4.2507 4.3116 4.3116 4.3287 4.3287 4.4145 4.4145 4.4368 4.4368 4.4459 4.4459 4.5093 4.5093 4.5219 4.5219 4.5705 4.5705 4.6650 4.6650 4.6951 4.6951 4.7826 4.7826 4.8810 4.8810 4.9451 4.9451 5.0069 5.0069 5.0609 5.0609 5.8794 5.8794 6.8708 6.8708 6.9563 6.9563 8.7859 8.7859 8.9661 8.9661 10.3367 10.3367 10.4260 10.4260 11.8331 11.8331 11.9138 11.9138 12.2932 12.2932 12.4897 12.4897 12.7974 12.7974 13.6935 13.6935 13.9815 13.9815 14.1055 14.1055 14.2256 14.2256 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 0.2705 ( 6780 PWs) bands (ev): -24.7316 -24.7316 -24.7291 -24.7291 -7.6073 -7.6073 -7.5887 -7.5887 -6.4974 -6.4974 -6.4794 -6.4794 -6.4662 -6.4662 -6.4440 -6.4440 2.5546 2.5546 2.5653 2.5653 2.5830 2.5830 2.6188 2.6188 2.6285 2.6285 2.6366 2.6366 2.6389 2.6389 2.6648 2.6648 2.6948 2.6948 2.7033 2.7033 2.7336 2.7336 2.7398 2.7398 3.3340 3.3340 4.0658 4.0658 4.2032 4.2032 4.2282 4.2282 4.2818 4.2818 4.2974 4.2974 4.3914 4.3914 4.4363 4.4363 4.4882 4.4882 4.5165 4.5165 4.5351 4.5351 4.6166 4.6166 4.6354 4.6354 4.7018 4.7018 4.7383 4.7383 4.8374 4.8374 4.9604 4.9604 4.9830 4.9830 5.0715 5.0715 6.0987 6.0987 6.9696 6.9696 7.0658 7.0658 7.9451 7.9451 8.7960 8.7960 10.2575 10.2575 10.6025 10.6025 10.9483 10.9483 11.1099 11.1099 12.1685 12.1685 12.6849 12.6849 13.2125 13.2125 13.5402 13.5402 14.3065 14.3065 14.8139 14.8139 15.1198 15.1198 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 0.5410 ( 6803 PWs) bands (ev): -24.7305 -24.7305 -24.7296 -24.7296 -7.6041 -7.6041 -7.5970 -7.5970 -6.5004 -6.5004 -6.4910 -6.4910 -6.4605 -6.4605 -6.4493 -6.4493 2.5457 2.5457 2.5662 2.5662 2.5981 2.5981 2.6142 2.6142 2.6353 2.6353 2.6542 2.6542 2.6664 2.6664 2.6750 2.6750 2.6908 2.6908 2.7005 2.7005 2.7084 2.7084 2.7257 2.7257 3.9426 3.9426 4.1096 4.1096 4.1796 4.1796 4.2104 4.2104 4.2483 4.2483 4.2691 4.2691 4.3810 4.3810 4.4371 4.4371 4.4872 4.4872 4.5216 4.5216 4.6029 4.6029 4.6147 4.6147 4.6415 4.6415 4.7110 4.7110 4.8083 4.8083 4.8534 4.8534 4.9313 4.9313 5.0105 5.0105 5.0603 5.0603 5.8581 5.8581 6.7581 6.7581 7.5257 7.5257 7.5801 7.5801 8.3172 8.3172 9.6282 9.6282 10.3864 10.3864 10.7543 10.7543 11.3329 11.3329 11.5189 11.5189 11.6372 11.6372 13.9993 13.9993 14.1853 14.1853 14.3134 14.3134 14.9005 14.9005 15.2057 15.2069 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 0.7405 0.7405 0.0000 0.0000 0.0000 0.0000 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 ( 6750 PWs) bands (ev): -24.7311 -24.7311 -24.7298 -24.7298 -7.6035 -7.6035 -7.5934 -7.5934 -6.4916 -6.4916 -6.4819 -6.4819 -6.4675 -6.4675 -6.4481 -6.4481 2.5646 2.5646 2.5921 2.5921 2.6004 2.6004 2.6247 2.6247 2.6502 2.6502 2.6635 2.6635 2.6675 2.6675 2.6862 2.6862 2.6997 2.6997 2.7376 2.7376 2.7434 2.7434 2.7777 2.7777 3.6437 3.6437 4.0094 4.0094 4.1738 4.1738 4.1941 4.1941 4.3041 4.3041 4.3376 4.3376 4.3868 4.3868 4.4262 4.4262 4.4948 4.4948 4.4998 4.4998 4.5884 4.5884 4.6137 4.6137 4.6356 4.6356 4.6809 4.6809 4.7614 4.7614 4.8380 4.8380 4.8455 4.8455 4.8572 4.8572 4.9823 4.9823 5.0471 5.0471 6.5607 6.5607 6.7372 6.7372 9.5009 9.5009 9.5199 9.5199 10.3139 10.3139 11.0440 11.0440 11.0590 11.0590 11.7080 11.7080 12.0646 12.0646 12.2102 12.2102 12.8367 12.8367 13.7109 13.7109 14.2069 14.2069 14.5220 14.5220 15.0450 15.0455 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 0.2705 ( 6778 PWs) bands (ev): -24.7308 -24.7308 -24.7297 -24.7297 -7.6040 -7.6040 -7.5959 -7.5959 -6.4985 -6.4985 -6.4827 -6.4827 -6.4682 -6.4682 -6.4483 -6.4483 2.5770 2.5770 2.5876 2.5876 2.6093 2.6093 2.6237 2.6237 2.6456 2.6456 2.6485 2.6485 2.6558 2.6558 2.6943 2.6943 2.7069 2.7069 2.7380 2.7380 2.7652 2.7652 2.7705 2.7705 3.8082 3.8082 4.0796 4.0796 4.2041 4.2041 4.2344 4.2344 4.3253 4.3253 4.3438 4.3438 4.3709 4.3709 4.4108 4.4108 4.4758 4.4758 4.5186 4.5186 4.5568 4.5568 4.6051 4.6051 4.6638 4.6638 4.7342 4.7342 4.7513 4.7513 4.8448 4.8448 4.8928 4.8928 4.9416 4.9416 4.9752 4.9752 5.0093 5.0093 6.8172 6.8172 6.9201 6.9201 7.9013 7.9013 9.1412 9.1412 9.7211 9.7211 10.9754 10.9754 11.4430 11.4430 11.6398 11.6398 12.6372 12.6372 12.9678 12.9678 13.0633 13.0633 13.9042 13.9042 14.0730 14.0730 14.2392 14.2392 14.4669 14.4669 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 0.5410 ( 6770 PWs) bands (ev): -24.7302 -24.7302 -24.7298 -24.7298 -7.6040 -7.6040 -7.6009 -7.6009 -6.5038 -6.5038 -6.4974 -6.4974 -6.4587 -6.4587 -6.4513 -6.4513 2.5718 2.5718 2.5873 2.5873 2.6020 2.6020 2.6209 2.6209 2.6450 2.6450 2.6570 2.6570 2.6749 2.6749 2.6969 2.6969 2.7297 2.7297 2.7430 2.7430 2.7594 2.7594 2.7759 2.7759 4.1016 4.1016 4.1679 4.1679 4.2200 4.2200 4.2433 4.2433 4.3030 4.3030 4.3424 4.3424 4.3601 4.3601 4.4220 4.4220 4.5105 4.5105 4.5313 4.5313 4.5571 4.5571 4.5659 4.5659 4.6324 4.6324 4.6667 4.6667 4.7797 4.7797 4.8367 4.8367 4.8650 4.8650 4.9837 4.9837 5.2857 5.2857 5.7268 5.7268 6.3129 6.3129 6.7864 6.7864 7.3747 7.3747 8.2113 8.2113 9.1638 9.1638 10.2149 10.2149 11.7090 11.7090 11.8641 11.8641 12.8185 12.8185 13.1468 13.1468 13.5094 13.5094 13.6069 13.6069 13.8935 13.8935 14.0800 14.0800 14.8172 14.8173 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 ( 6784 PWs) bands (ev): -24.7311 -24.7311 -24.7298 -24.7298 -7.6036 -7.6036 -7.5933 -7.5933 -6.4932 -6.4932 -6.4805 -6.4805 -6.4655 -6.4655 -6.4498 -6.4498 2.5562 2.5562 2.6016 2.6016 2.6052 2.6052 2.6358 2.6358 2.6481 2.6481 2.6516 2.6516 2.6841 2.6841 2.6914 2.6914 2.6981 2.6981 2.7310 2.7310 2.7382 2.7382 2.7721 2.7721 3.5622 3.5622 4.0611 4.0611 4.1317 4.1317 4.2132 4.2132 4.3307 4.3307 4.3588 4.3588 4.3995 4.3995 4.4387 4.4387 4.4684 4.4684 4.5137 4.5137 4.5404 4.5404 4.5913 4.5913 4.6702 4.6702 4.6793 4.6793 4.7696 4.7696 4.8325 4.8325 4.8504 4.8504 4.9442 4.9442 5.0362 5.0362 5.2859 5.2859 5.5835 5.5835 7.7939 7.7939 8.5832 8.5832 9.8096 9.8096 10.3399 10.3399 10.8223 10.8223 11.7218 11.7218 11.8352 11.8352 12.0047 12.0047 12.2433 12.2433 12.6915 12.6915 13.4507 13.4507 14.1742 14.1742 14.5240 14.5240 14.7748 14.7748 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2705 ( 6780 PWs) bands (ev): -24.7308 -24.7308 -24.7297 -24.7297 -7.6041 -7.6041 -7.5958 -7.5958 -6.4991 -6.4991 -6.4820 -6.4820 -6.4673 -6.4673 -6.4492 -6.4492 2.5731 2.5731 2.5912 2.5912 2.6114 2.6114 2.6324 2.6324 2.6406 2.6406 2.6537 2.6537 2.6635 2.6635 2.6988 2.6988 2.7068 2.7068 2.7338 2.7338 2.7405 2.7405 2.7810 2.7810 3.7531 3.7531 4.0895 4.0895 4.1705 4.1705 4.2736 4.2736 4.3062 4.3062 4.3466 4.3466 4.3789 4.3789 4.4108 4.4108 4.4622 4.4622 4.5077 4.5077 4.5673 4.5673 4.6311 4.6311 4.6711 4.6711 4.7127 4.7127 4.7425 4.7425 4.7975 4.7975 4.8978 4.8978 4.9295 4.9295 4.9809 4.9809 5.4816 5.4816 5.8518 5.8518 7.6425 7.6425 8.1843 8.1843 8.4703 8.4703 10.3433 10.3433 10.4892 10.4892 11.5676 11.5676 12.0615 12.0615 12.1945 12.1945 12.9049 12.9049 13.1264 13.1264 13.6830 13.6830 13.9125 13.9125 14.1631 14.1631 14.6690 14.6690 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 0.5410 ( 6759 PWs) bands (ev): -24.7302 -24.7302 -24.7298 -24.7298 -7.6041 -7.6041 -7.6009 -7.6009 -6.5064 -6.5064 -6.4933 -6.4933 -6.4622 -6.4622 -6.4492 -6.4492 2.5702 2.5702 2.5892 2.5892 2.5998 2.5998 2.6275 2.6275 2.6390 2.6390 2.6670 2.6670 2.6904 2.6904 2.7044 2.7044 2.7138 2.7138 2.7319 2.7319 2.7521 2.7521 2.7815 2.7815 4.0703 4.0703 4.1825 4.1825 4.2151 4.2151 4.2471 4.2471 4.2965 4.2965 4.3247 4.3247 4.3864 4.3864 4.4176 4.4176 4.4529 4.4529 4.5290 4.5290 4.5651 4.5651 4.5959 4.5959 4.6530 4.6530 4.6866 4.6866 4.7772 4.7772 4.8162 4.8162 4.8853 4.8853 4.9490 4.9490 5.2248 5.2248 6.1529 6.1529 6.2734 6.2734 6.5539 6.5539 7.3525 7.3525 7.6810 7.6810 10.1876 10.1876 10.5827 10.5827 11.1990 11.1990 11.5026 11.5026 12.2209 12.2209 12.8168 12.8168 13.2512 13.2512 13.7754 13.7754 14.3374 14.3374 14.4905 14.4905 14.9890 14.9890 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 the Fermi energy is 10.7685 ev ! total energy = -738.67745874 Ry Harris-Foulkes estimate = -738.67745875 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.23912477 Ry hartree contribution = 114.33657920 Ry xc contribution = -228.64446355 Ry ewald contribution = -544.13026377 Ry smearing contrib. (-TS) = -0.00018585 Ry convergence has been achieved in 10 iterations Writing output data file SrHg3.save init_run : 2.28s CPU 2.37s WALL ( 1 calls) electrons : 74.05s CPU 74.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.74s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.56s CPU 65.21s WALL ( 11 calls) sum_band : 7.97s CPU 8.08s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.08s WALL ( 11 calls) newd : 1.46s CPU 1.48s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 276 calls) cegterg : 63.46s CPU 64.05s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.26s WALL ( 132 calls) addusdens : 0.90s CPU 0.89s WALL ( 11 calls) Called by *egterg: h_psi : 35.30s CPU 35.80s WALL ( 718 calls) s_psi : 3.64s CPU 3.68s WALL ( 718 calls) g_psi : 0.02s CPU 0.04s WALL ( 574 calls) cdiaghg : 20.69s CPU 20.77s WALL ( 694 calls) cegterg:over : 2.40s CPU 2.40s WALL ( 574 calls) cegterg:upda : 1.29s CPU 1.33s WALL ( 574 calls) cegterg:last : 0.59s CPU 0.59s WALL ( 149 calls) cdiaghg:chol : 0.78s CPU 0.86s WALL ( 694 calls) cdiaghg:inve : 0.70s CPU 0.65s WALL ( 694 calls) cdiaghg:para : 1.41s CPU 1.43s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 29.90s CPU 30.40s WALL ( 718 calls) h_psi:vnl : 5.34s CPU 5.35s WALL ( 718 calls) add_vuspsi : 2.93s CPU 2.93s WALL ( 718 calls) General routines calbec : 3.16s CPU 3.19s WALL ( 850 calls) fft : 0.20s CPU 0.21s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 33.10s CPU 33.59s WALL ( 213656 calls) interpolate : 0.07s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 21.35s CPU 21.35s WALL ( 214079 calls) PWSCF : 1m20.96s CPU 1m22.86s WALL This run was terminated on: 22:55:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=