Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:25 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 62 30 8 5782 1920 270 Max 63 31 9 5797 1944 279 Sum 4507 2173 595 416905 138983 19615 bravais-lattice index = 14 lattice parameter (alat) = 12.5667 a.u. unit-cell volume = 2910.1061 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 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)= 12.566678 celldm(2)= 1.000000 celldm(3)= 1.693233 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.693233 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.590586 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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 ) ( 0.8466165 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1968620), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1968620), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1968620), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1968620), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 416905 G-vectors FFT dimensions: ( 81, 81, 144) Smooth grid: 138983 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 496, 172) NL pseudopotentials 1.45 Mb ( 248, 384) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5797) G-vector shells 0.02 Mb ( 2755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.21 Mb ( 496, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.02 Mb ( 384, 2, 172) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 143.99924, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 14.9 secs total energy = -996.95627855 Ry Harris-Foulkes estimate = -998.67497198 Ry estimated scf accuracy < 2.20895879 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.1 total cpu time spent up to now is 27.4 secs total energy = -997.53069956 Ry Harris-Foulkes estimate = -999.05713892 Ry estimated scf accuracy < 3.26730425 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.8 total cpu time spent up to now is 37.0 secs total energy = -998.18436064 Ry Harris-Foulkes estimate = -998.25448128 Ry estimated scf accuracy < 0.16084103 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 6.1 total cpu time spent up to now is 47.3 secs total energy = -998.22483486 Ry Harris-Foulkes estimate = -998.22694939 Ry estimated scf accuracy < 0.00701075 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 4.6 total cpu time spent up to now is 62.8 secs total energy = -998.23071585 Ry Harris-Foulkes estimate = -998.23163061 Ry estimated scf accuracy < 0.00157224 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.2 total cpu time spent up to now is 72.3 secs total energy = -998.23096187 Ry Harris-Foulkes estimate = -998.23099751 Ry estimated scf accuracy < 0.00007727 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 86.3 secs total energy = -998.23102463 Ry Harris-Foulkes estimate = -998.23104621 Ry estimated scf accuracy < 0.00004576 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.4 total cpu time spent up to now is 94.1 secs total energy = -998.23102946 Ry Harris-Foulkes estimate = -998.23103256 Ry estimated scf accuracy < 0.00000582 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 106.5 secs total energy = -998.23103215 Ry Harris-Foulkes estimate = -998.23103253 Ry estimated scf accuracy < 0.00000088 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -998.23103215 Ry Harris-Foulkes estimate = -998.23103223 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 125.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17369 PWs) bands (ev): -11.3904 -11.3904 -11.1123 -11.1123 -10.0670 -10.0670 -9.6049 -9.6049 -8.3487 -8.3487 -8.3172 -8.3172 -8.2258 -8.2258 -8.2140 -8.2140 -4.3585 -4.3585 -4.3377 -4.3377 -4.2452 -4.2452 -3.7557 -3.7557 -3.6038 -3.6038 -3.1354 -3.1354 -2.9781 -2.9781 -2.6724 -2.6724 -2.6342 -2.6342 -2.6182 -2.6182 -2.4683 -2.4683 -2.4516 -2.4516 -2.3325 -2.3325 -2.3043 -2.3043 -2.2021 -2.2021 -2.1490 -2.1490 -1.9293 -1.9293 -1.7662 -1.7662 -1.7631 -1.7631 -1.2970 -1.2970 -1.2562 -1.2562 -1.2456 -1.2456 -1.1532 -1.1532 -1.0742 -1.0742 -0.8426 -0.8426 -0.7974 -0.7974 -0.7538 -0.7538 -0.6498 -0.6498 -0.5983 -0.5983 -0.4961 -0.4961 -0.4443 -0.4443 -0.4239 -0.4239 -0.4058 -0.4058 -0.3181 -0.3181 -0.2771 -0.2771 -0.2540 -0.2540 -0.2038 -0.2038 -0.1337 -0.1337 -0.0288 -0.0288 0.0633 0.0633 0.6584 0.6584 0.7726 0.7726 0.9156 0.9156 1.2275 1.2275 1.6473 1.6473 1.6521 1.6521 1.8419 1.8419 1.8927 1.8927 2.1177 2.1177 2.1759 2.1759 2.1796 2.1796 2.4611 2.4611 2.8464 2.8464 3.1262 3.1262 3.1668 3.1668 3.2748 3.2748 3.5031 3.5031 3.5499 3.5499 3.7711 3.7711 3.8651 3.8651 3.8772 3.8772 4.0790 4.0790 4.1729 4.1729 4.4219 4.4219 5.5651 5.5651 7.3119 7.3119 7.4106 7.4106 8.7425 8.7425 9.2249 9.2249 9.2856 9.2856 9.4392 9.4392 9.5477 9.5477 9.7054 9.7054 9.7158 9.7158 9.8523 9.8523 9.9096 9.9096 9.9947 9.9947 10.2125 10.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1969 ( 17382 PWs) bands (ev): -11.3340 -11.3340 -11.1986 -11.1986 -9.9377 -9.9377 -9.7107 -9.7107 -8.3395 -8.3395 -8.3240 -8.3240 -8.2223 -8.2223 -8.2164 -8.2164 -4.3319 -4.3319 -4.2753 -4.2753 -4.2120 -4.2120 -3.9309 -3.9309 -3.5145 -3.5145 -3.2824 -3.2824 -2.8717 -2.8717 -2.7225 -2.7225 -2.6295 -2.6295 -2.6215 -2.6215 -2.4704 -2.4704 -2.4656 -2.4656 -2.3241 -2.3241 -2.3101 -2.3101 -2.1899 -2.1899 -2.1618 -2.1618 -1.9278 -1.9278 -1.8287 -1.8287 -1.5325 -1.5325 -1.3068 -1.3068 -1.2876 -1.2876 -1.2680 -1.2680 -1.0667 -1.0667 -1.0185 -1.0185 -0.9068 -0.9068 -0.8746 -0.8746 -0.7227 -0.7227 -0.6696 -0.6696 -0.5752 -0.5752 -0.4919 -0.4919 -0.4801 -0.4801 -0.4542 -0.4542 -0.3862 -0.3862 -0.3158 -0.3158 -0.3112 -0.3112 -0.2874 -0.2874 -0.1996 -0.1996 -0.1687 -0.1687 -0.0209 -0.0209 0.0134 0.0134 0.6849 0.6849 0.7449 0.7449 1.0920 1.0920 1.3681 1.3681 1.4060 1.4060 1.6423 1.6423 1.8354 1.8354 2.0274 2.0274 2.0426 2.0426 2.1686 2.1686 2.2779 2.2779 2.3848 2.3848 2.9906 2.9906 3.0989 3.0989 3.2778 3.2778 3.3091 3.3091 3.4603 3.4603 3.6374 3.6374 3.6537 3.6537 3.8526 3.8526 3.8693 3.8693 4.0299 4.0299 4.0618 4.0618 4.0973 4.0973 5.9775 5.9775 6.7287 6.7287 8.1813 8.1813 8.7381 8.7381 8.9253 8.9253 9.1389 9.1389 9.1955 9.1955 9.2556 9.2556 9.7941 9.7941 9.9686 9.9686 10.0077 10.0077 10.1380 10.1380 10.1452 10.1453 10.3615 10.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17348 PWs) bands (ev): -11.2495 -11.2495 -10.9581 -10.9581 -10.2730 -10.2730 -9.8520 -9.8520 -8.3391 -8.3391 -8.3184 -8.3184 -8.2163 -8.2163 -8.2111 -8.2111 -4.2771 -4.2771 -4.1038 -4.1038 -4.0865 -4.0865 -3.6858 -3.6858 -3.4007 -3.4007 -3.0880 -3.0880 -2.8267 -2.8267 -2.7728 -2.7728 -2.6233 -2.6233 -2.6158 -2.6158 -2.4731 -2.4731 -2.4466 -2.4466 -2.3384 -2.3384 -2.3277 -2.3277 -2.2487 -2.2487 -2.1952 -2.1952 -2.1706 -2.1706 -1.9511 -1.9511 -1.8385 -1.8385 -1.3741 -1.3741 -1.2609 -1.2609 -1.2145 -1.2145 -1.1816 -1.1816 -1.0966 -1.0966 -0.9161 -0.9161 -0.8368 -0.8368 -0.7455 -0.7455 -0.7297 -0.7297 -0.6510 -0.6510 -0.5776 -0.5776 -0.5489 -0.5489 -0.5028 -0.5028 -0.4460 -0.4460 -0.4253 -0.4253 -0.3940 -0.3940 -0.3156 -0.3156 -0.2610 -0.2610 -0.2250 -0.2250 -0.1697 -0.1697 -0.1330 -0.1330 0.8475 0.8475 0.9374 0.9374 1.0208 1.0208 1.2059 1.2059 1.4130 1.4130 1.5759 1.5759 1.6759 1.6759 1.8647 1.8647 1.9679 1.9679 2.1086 2.1086 2.5998 2.5998 2.8340 2.8340 3.1602 3.1602 3.3704 3.3704 3.4784 3.4784 3.5594 3.5594 3.6161 3.6161 3.7825 3.7825 3.8406 3.8406 3.9633 3.9633 3.9693 3.9693 4.0923 4.0923 4.1862 4.1862 4.3746 4.3746 6.2662 6.2662 7.3133 7.3133 7.6500 7.6500 8.6182 8.6182 8.9576 8.9576 9.0745 9.0745 9.2113 9.2113 9.3222 9.3222 9.5348 9.5348 9.5578 9.5578 9.6926 9.6926 9.8571 9.8571 10.0505 10.0505 10.1400 10.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1969 ( 17365 PWs) bands (ev): -11.1938 -11.1938 -11.0547 -11.0547 -10.1459 -10.1459 -9.9421 -9.9421 -8.3321 -8.3321 -8.3219 -8.3219 -8.2150 -8.2150 -8.2123 -8.2123 -4.2274 -4.2274 -4.1391 -4.1391 -4.0227 -4.0227 -3.8289 -3.8289 -3.3101 -3.3101 -3.1075 -3.1075 -2.8580 -2.8580 -2.7797 -2.7797 -2.6430 -2.6430 -2.6324 -2.6324 -2.4788 -2.4788 -2.4595 -2.4595 -2.3290 -2.3290 -2.3148 -2.3148 -2.2237 -2.2237 -2.2028 -2.2028 -2.1237 -2.1237 -2.0025 -2.0025 -1.7111 -1.7111 -1.4959 -1.4959 -1.2488 -1.2488 -1.2199 -1.2199 -1.0934 -1.0934 -1.0368 -1.0368 -0.9494 -0.9494 -0.9035 -0.9035 -0.7159 -0.7159 -0.7033 -0.7033 -0.6580 -0.6580 -0.6222 -0.6222 -0.5402 -0.5402 -0.5168 -0.5168 -0.4463 -0.4463 -0.4376 -0.4376 -0.3705 -0.3705 -0.3264 -0.3264 -0.2703 -0.2703 -0.2496 -0.2496 -0.1628 -0.1628 -0.1475 -0.1475 0.8860 0.8860 0.9338 0.9338 1.1029 1.1029 1.2269 1.2269 1.3322 1.3322 1.4582 1.4582 1.6783 1.6783 1.7791 1.7791 2.1694 2.1694 2.3605 2.3605 2.4725 2.4725 2.7052 2.7052 3.2776 3.2776 3.3970 3.3970 3.4727 3.4727 3.5640 3.5640 3.6367 3.6367 3.7855 3.7855 3.8202 3.8202 3.9186 3.9186 3.9868 3.9868 4.0492 4.0492 4.1036 4.1036 4.1706 4.1706 6.5632 6.5632 7.0824 7.0824 8.0472 8.0472 8.4668 8.4668 8.8204 8.8204 8.9579 8.9579 9.1950 9.1950 9.2635 9.2635 9.4235 9.4235 9.5146 9.5146 9.8281 9.8281 9.8915 9.8915 10.0608 10.0608 10.1423 10.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17374 PWs) bands (ev): -11.0082 -11.0082 -10.6918 -10.6918 -10.5763 -10.5763 -10.2050 -10.2050 -8.3264 -8.3264 -8.3227 -8.3227 -8.2086 -8.2086 -8.2071 -8.2071 -4.2010 -4.2010 -3.8856 -3.8856 -3.8185 -3.8185 -3.6941 -3.6941 -3.1185 -3.1185 -2.9519 -2.9519 -2.7851 -2.7851 -2.7361 -2.7361 -2.5988 -2.5988 -2.5844 -2.5844 -2.5659 -2.5659 -2.4328 -2.4328 -2.4075 -2.4075 -2.3656 -2.3656 -2.2724 -2.2724 -2.2593 -2.2593 -2.2359 -2.2359 -2.2240 -2.2240 -1.9823 -1.9823 -1.6715 -1.6715 -1.2580 -1.2580 -1.2084 -1.2084 -1.1778 -1.1778 -1.0061 -1.0061 -0.9926 -0.9926 -0.9763 -0.9763 -0.9153 -0.9153 -0.7342 -0.7342 -0.6934 -0.6934 -0.6788 -0.6788 -0.5894 -0.5894 -0.5659 -0.5659 -0.5587 -0.5587 -0.4764 -0.4764 -0.4057 -0.4057 -0.3103 -0.3103 -0.2975 -0.2975 -0.2820 -0.2820 -0.2500 -0.2500 -0.2138 -0.2138 0.8267 0.8267 1.0172 1.0172 1.0791 1.0791 1.1814 1.1814 1.2965 1.2965 1.3460 1.3460 1.5723 1.5723 1.9479 1.9479 2.0725 2.0725 2.2031 2.2031 2.8212 2.8212 3.0676 3.0676 3.3068 3.3068 3.4142 3.4142 3.7114 3.7114 3.7760 3.7760 3.8121 3.8121 3.8787 3.8787 4.0072 4.0072 4.0882 4.0882 4.1244 4.1244 4.2118 4.2118 4.3958 4.3958 4.6341 4.6341 6.9871 6.9871 7.0555 7.0555 8.1888 8.1888 8.3313 8.3313 8.4683 8.4683 8.8661 8.8661 8.9444 8.9444 9.0961 9.0961 9.3547 9.3547 9.4297 9.4297 9.6848 9.6849 9.7728 9.7728 9.8570 9.9053 9.9054 10.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1969 ( 17372 PWs) bands (ev): -10.9612 -10.9612 -10.8317 -10.8317 -10.4236 -10.4236 -10.2668 -10.2668 -8.3234 -8.3234 -8.3216 -8.3216 -8.2083 -8.2083 -8.2076 -8.2076 -4.1511 -4.1511 -4.0151 -4.0151 -3.7542 -3.7542 -3.7112 -3.7112 -3.0402 -3.0402 -2.9123 -2.9123 -2.8612 -2.8612 -2.7524 -2.7524 -2.6941 -2.6941 -2.6406 -2.6406 -2.4865 -2.4865 -2.4404 -2.4404 -2.3571 -2.3571 -2.3347 -2.3347 -2.2596 -2.2596 -2.2566 -2.2566 -2.2323 -2.2323 -2.1332 -2.1332 -2.0111 -2.0111 -1.8192 -1.8192 -1.1954 -1.1954 -1.1797 -1.1797 -1.1213 -1.1213 -1.0701 -1.0701 -1.0272 -1.0272 -0.9712 -0.9712 -0.8513 -0.8513 -0.7426 -0.7426 -0.7057 -0.7057 -0.6418 -0.6418 -0.6323 -0.6323 -0.5920 -0.5920 -0.5383 -0.5383 -0.4899 -0.4899 -0.4020 -0.4020 -0.3590 -0.3590 -0.2852 -0.2852 -0.2723 -0.2723 -0.2384 -0.2384 -0.2196 -0.2196 0.8738 0.8738 1.0006 1.0006 1.1274 1.1274 1.2326 1.2326 1.3053 1.3053 1.3682 1.3682 1.4422 1.4422 1.6529 1.6529 2.3802 2.3802 2.4819 2.4819 2.6917 2.6917 2.9040 2.9040 3.3709 3.3709 3.4276 3.4276 3.6602 3.6602 3.6915 3.6915 3.8416 3.8416 3.9124 3.9124 3.9682 3.9682 4.0197 4.0197 4.1581 4.1581 4.2050 4.2050 4.4223 4.4223 4.5331 4.5331 7.2419 7.2419 7.2660 7.2660 7.9972 7.9972 8.0407 8.0407 8.6092 8.6092 8.7476 8.7476 8.9621 8.9621 9.0985 9.0985 9.3558 9.3558 9.4302 9.4302 9.5177 9.5177 9.6611 9.6611 9.9610 9.9610 10.1073 10.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17410 PWs) bands (ev): -11.0084 -11.0084 -10.6920 -10.6920 -10.5760 -10.5760 -10.2045 -10.2045 -8.3281 -8.3281 -8.3208 -8.3208 -8.2093 -8.2093 -8.2079 -8.2079 -4.1747 -4.1747 -3.9029 -3.9029 -3.8393 -3.8393 -3.6657 -3.6657 -3.1562 -3.1562 -2.9162 -2.9162 -2.8518 -2.8518 -2.6483 -2.6483 -2.6345 -2.6345 -2.5608 -2.5608 -2.5560 -2.5560 -2.4652 -2.4652 -2.4282 -2.4282 -2.3628 -2.3628 -2.2856 -2.2856 -2.2560 -2.2560 -2.2359 -2.2359 -2.1881 -2.1881 -2.0605 -2.0605 -1.5636 -1.5636 -1.2914 -1.2914 -1.1831 -1.1831 -1.1303 -1.1303 -1.0910 -1.0910 -1.0637 -1.0637 -0.9452 -0.9452 -0.8511 -0.8511 -0.7467 -0.7467 -0.6807 -0.6807 -0.6288 -0.6288 -0.6223 -0.6223 -0.5725 -0.5725 -0.5208 -0.5208 -0.4576 -0.4576 -0.4307 -0.4307 -0.3501 -0.3501 -0.3219 -0.3219 -0.2872 -0.2872 -0.2310 -0.2310 -0.2165 -0.2165 0.8676 0.8676 0.9754 0.9754 1.0665 1.0665 1.1541 1.1541 1.2230 1.2230 1.3355 1.3355 1.6113 1.6113 1.8622 1.8622 2.1833 2.1833 2.3167 2.3167 2.8683 2.8683 2.9870 2.9870 3.2375 3.2375 3.5158 3.5158 3.7016 3.7016 3.7721 3.7721 3.8504 3.8504 3.8726 3.8726 4.0037 4.0037 4.1201 4.1201 4.1452 4.1452 4.2621 4.2621 4.3235 4.3235 4.5151 4.5151 6.8360 6.8360 7.1823 7.1823 8.0565 8.0565 8.4448 8.4448 8.5057 8.5057 8.7844 8.7844 8.9455 8.9455 9.2938 9.2938 9.3181 9.3181 9.4278 9.4278 9.5945 9.5945 9.9387 9.9388 9.9459 9.9459 10.1243 10.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1969 ( 17393 PWs) bands (ev): -10.9614 -10.9614 -10.8319 -10.8319 -10.4233 -10.4233 -10.2663 -10.2663 -8.3243 -8.3243 -8.3207 -8.3207 -8.2090 -8.2090 -8.2083 -8.2083 -4.1468 -4.1468 -3.9550 -3.9550 -3.8542 -3.8542 -3.6655 -3.6655 -3.0672 -3.0672 -2.9107 -2.9107 -2.8400 -2.8400 -2.7479 -2.7479 -2.6804 -2.6804 -2.6485 -2.6485 -2.4968 -2.4968 -2.4452 -2.4452 -2.3821 -2.3821 -2.3366 -2.3366 -2.2821 -2.2821 -2.2545 -2.2545 -2.2326 -2.2326 -2.1724 -2.1724 -1.9921 -1.9921 -1.6979 -1.6979 -1.2690 -1.2690 -1.1909 -1.1909 -1.1372 -1.1372 -1.0827 -1.0827 -1.0200 -1.0200 -0.9023 -0.9023 -0.8631 -0.8631 -0.7177 -0.7177 -0.6888 -0.6888 -0.6305 -0.6305 -0.6260 -0.6260 -0.6013 -0.6013 -0.5306 -0.5306 -0.4518 -0.4518 -0.4319 -0.4319 -0.3894 -0.3894 -0.3141 -0.3141 -0.2898 -0.2898 -0.2319 -0.2319 -0.2107 -0.2107 0.8588 0.8588 0.9877 0.9877 1.0968 1.0968 1.1987 1.1987 1.2864 1.2864 1.3420 1.3420 1.4997 1.4997 1.6657 1.6657 2.4213 2.4213 2.5133 2.5133 2.7729 2.7729 2.8698 2.8698 3.3158 3.3158 3.4778 3.4778 3.6523 3.6523 3.7178 3.7178 3.8442 3.8442 3.8817 3.8817 3.9586 3.9586 4.0468 4.0468 4.2036 4.2036 4.2559 4.2559 4.3370 4.3370 4.4500 4.4500 7.0970 7.0970 7.3504 7.3504 7.9074 7.9074 8.0799 8.0799 8.6576 8.6576 8.7817 8.7817 8.9640 8.9640 9.1595 9.1595 9.3831 9.3831 9.4841 9.4841 9.5228 9.5228 9.6841 9.6841 9.9926 9.9926 10.1218 10.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9371 ev ! total energy = -998.23103221 Ry Harris-Foulkes estimate = -998.23103221 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -416.03600385 Ry hartree contribution = 304.54583586 Ry xc contribution = -313.15537866 Ry ewald contribution = -573.58548555 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Hg2BrN.save init_run : 3.70s CPU 3.86s WALL ( 1 calls) electrons : 115.69s CPU 117.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.93s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 101.72s CPU 102.60s WALL ( 11 calls) sum_band : 11.89s CPU 12.59s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.14s WALL ( 12 calls) newd : 1.86s CPU 2.49s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 184 calls) cegterg : 99.24s CPU 100.05s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.05s WALL ( 88 calls) addusdens : 1.00s CPU 1.54s WALL ( 11 calls) Called by *egterg: h_psi : 56.70s CPU 57.43s WALL ( 441 calls) s_psi : 10.66s CPU 10.63s WALL ( 441 calls) g_psi : 0.10s CPU 0.10s WALL ( 345 calls) cdiaghg : 21.27s CPU 21.41s WALL ( 433 calls) cegterg:over : 5.02s CPU 5.06s WALL ( 345 calls) cegterg:upda : 3.66s CPU 3.62s WALL ( 345 calls) cegterg:last : 1.73s CPU 1.70s WALL ( 98 calls) cdiaghg:chol : 1.09s CPU 1.14s WALL ( 433 calls) cdiaghg:inve : 0.92s CPU 0.89s WALL ( 433 calls) cdiaghg:para : 1.57s CPU 1.72s WALL ( 866 calls) Called by h_psi: h_psi:vloc : 46.68s CPU 47.45s WALL ( 441 calls) h_psi:vnl : 9.87s CPU 9.83s WALL ( 441 calls) add_vuspsi : 5.01s CPU 4.99s WALL ( 441 calls) General routines calbec : 6.40s CPU 6.40s WALL ( 529 calls) fft : 0.42s CPU 0.42s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 51.83s CPU 52.48s WALL ( 215336 calls) interpolate : 0.14s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 27.20s CPU 28.18s WALL ( 215784 calls) PWSCF : 2m 5.07s CPU 2m11.87s WALL This run was terminated on: 4:26:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=