Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 98 26 14987 4983 686 Max 206 99 27 14994 5009 691 Sum 7405 3563 957 539645 179905 24783 bravais-lattice index = 14 lattice parameter (alat) = 14.7833 a.u. unit-cell volume = 3766.6524 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 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)= 14.783326 celldm(2)= 1.024415 celldm(3)= 1.138054 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.024415 0.000000 ) a(3) = ( 0.000000 0.000000 1.138054 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.976167 -0.000000 ) b(3) = ( 0.000000 0.000000 0.878693 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5122076 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5690272 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5122076 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5690272 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5122076 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5690272 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5122076 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5690272 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2928975), wk = 0.0740741 k( 3) = ( 0.0000000 0.3253889 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3253889 0.2928975), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2928975), wk = 0.1481481 k( 7) = ( 0.3333333 0.3253889 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3253889 0.2928975), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 539645 G-vectors FFT dimensions: ( 96, 100, 120) Smooth grid: 179905 G-vectors FFT dimensions: ( 72, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.22 Mb ( 1258, 220) NL pseudopotentials 7.06 Mb ( 629, 736) Each V/rho on FFT grid 0.59 Mb ( 38400) Each G-vector array 0.11 Mb ( 14989) G-vector shells 0.06 Mb ( 7449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.89 Mb ( 1258, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 4.94 Mb ( 736, 2, 220) Arrays for rho mixing 4.69 Mb ( 38400, 8) Initial potential from superposition of free atoms starting charge 183.99736, renormalised to 184.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 3.4 total cpu time spent up to now is 55.5 secs total energy = -1084.94691131 Ry Harris-Foulkes estimate = -1085.78074619 Ry estimated scf accuracy < 1.14490769 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 4.2 total cpu time spent up to now is 86.5 secs total energy = -1085.23532216 Ry Harris-Foulkes estimate = -1085.76085031 Ry estimated scf accuracy < 0.96495705 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -1085.45303678 Ry Harris-Foulkes estimate = -1085.47005551 Ry estimated scf accuracy < 0.03253703 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 6.0 total cpu time spent up to now is 150.9 secs total energy = -1085.46897550 Ry Harris-Foulkes estimate = -1085.47413252 Ry estimated scf accuracy < 0.01148810 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 171.0 secs total energy = -1085.47102996 Ry Harris-Foulkes estimate = -1085.47137290 Ry estimated scf accuracy < 0.00068110 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 3.4 total cpu time spent up to now is 200.5 secs total energy = -1085.47127639 Ry Harris-Foulkes estimate = -1085.47129621 Ry estimated scf accuracy < 0.00003999 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 227.4 secs total energy = -1085.47129231 Ry Harris-Foulkes estimate = -1085.47130006 Ry estimated scf accuracy < 0.00001566 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 250.3 secs total energy = -1085.47129657 Ry Harris-Foulkes estimate = -1085.47129679 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 285.8 secs total energy = -1085.47129697 Ry Harris-Foulkes estimate = -1085.47129702 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 307.9 secs total energy = -1085.47129699 Ry Harris-Foulkes estimate = -1085.47129699 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-12, avg # of iterations = 4.0 total cpu time spent up to now is 341.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22491 PWs) bands (ev): -7.1936 -7.1936 -6.8428 -6.8428 -6.8045 -6.8045 -6.7988 -6.7988 -6.6278 -6.6278 -6.6240 -6.6240 -5.5964 -5.5964 -5.3413 -5.3413 -5.0736 -5.0736 -4.9987 -4.9987 -3.1603 -3.1603 -2.8675 -2.8675 -2.4852 -2.4852 -2.2298 -2.2298 -2.0906 -2.0906 -1.0050 -1.0050 -0.9968 -0.9968 -0.9350 -0.9350 -0.9192 -0.9192 -0.8179 -0.8179 -0.6849 -0.6849 -0.6640 -0.6640 -0.4819 -0.4819 -0.4335 -0.4335 -0.4182 -0.4182 -0.3920 -0.3920 -0.3810 -0.3810 -0.3675 -0.3675 -0.3153 -0.3153 -0.2972 -0.2972 -0.2360 -0.2360 0.0273 0.0273 0.3538 0.3538 0.3673 0.3673 0.5554 0.5554 0.5560 0.5560 0.7784 0.7784 0.8218 0.8218 0.9788 0.9788 1.0277 1.0277 1.0300 1.0300 1.0473 1.0473 1.1034 1.1034 1.2204 1.2204 1.2771 1.2771 1.3194 1.3194 1.3650 1.3650 1.4440 1.4440 1.4528 1.4528 1.5000 1.5000 1.5350 1.5350 1.5716 1.5716 1.6065 1.6065 1.6362 1.6362 1.6557 1.6557 1.8871 1.8871 1.9558 1.9558 2.1435 2.1435 2.1493 2.1493 2.2775 2.2775 2.3793 2.3793 2.4102 2.4102 2.6406 2.6406 2.8208 2.8208 2.8628 2.8628 3.4664 3.4664 3.5485 3.5485 3.8639 3.8639 4.1104 4.1104 4.1512 4.1512 4.2701 4.2701 4.3663 4.3663 4.4778 4.4778 4.6415 4.6415 4.7417 4.7417 4.7524 4.7524 4.9319 4.9319 5.0061 5.0061 5.1266 5.1266 5.2285 5.2285 5.3916 5.3916 5.5445 5.5445 5.5898 5.5898 5.6917 5.6917 5.8733 5.8733 5.9451 5.9451 5.9912 5.9912 6.2151 6.2151 6.3608 6.3608 6.4984 6.4984 6.7040 6.7040 6.9499 6.9499 8.1206 8.1206 8.6652 8.6652 8.6893 8.6893 9.0473 9.0473 9.2157 9.2157 9.5679 9.5679 9.5735 9.5735 9.6332 9.6332 9.7225 9.7225 9.7416 9.7416 10.0210 10.0210 10.2676 10.2676 10.5096 10.5096 10.6276 10.6276 10.8217 10.8217 11.0064 11.0064 11.2773 11.2773 11.4029 11.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2929 ( 22486 PWs) bands (ev): -7.1139 -7.1139 -6.9349 -6.9349 -6.8007 -6.8007 -6.7989 -6.7989 -6.6447 -6.6447 -6.6359 -6.6359 -5.5094 -5.5094 -5.3868 -5.3868 -5.0549 -5.0549 -5.0175 -5.0175 -3.0505 -3.0505 -2.7856 -2.7856 -2.7108 -2.7108 -2.5970 -2.5970 -1.5191 -1.5191 -1.0818 -1.0818 -0.9571 -0.9571 -0.9449 -0.9449 -0.8972 -0.8972 -0.8177 -0.8177 -0.7435 -0.7435 -0.6633 -0.6633 -0.4491 -0.4491 -0.4161 -0.4161 -0.4099 -0.4099 -0.3875 -0.3875 -0.3796 -0.3796 -0.3510 -0.3510 -0.3464 -0.3464 -0.3220 -0.3220 -0.1585 -0.1585 -0.0275 -0.0275 0.3209 0.3209 0.3580 0.3580 0.5415 0.5415 0.5680 0.5680 0.7079 0.7079 0.7713 0.7713 0.9438 0.9438 0.9826 0.9826 1.0517 1.0517 1.0886 1.0886 1.1278 1.1278 1.1908 1.1908 1.2061 1.2061 1.2661 1.2661 1.3924 1.3924 1.4280 1.4280 1.4637 1.4637 1.4772 1.4772 1.5051 1.5051 1.5241 1.5241 1.5937 1.5937 1.6045 1.6045 1.7577 1.7577 1.8871 1.8871 1.9775 1.9775 2.0169 2.0169 2.1736 2.1736 2.2787 2.2787 2.3266 2.3266 2.5573 2.5573 2.8856 2.8856 3.0342 3.0342 3.1510 3.1510 3.3432 3.3432 3.3879 3.3879 3.6338 3.6338 3.6599 3.6599 3.9460 3.9460 4.1553 4.1553 4.3599 4.3599 4.3741 4.3741 4.5981 4.5981 4.9570 4.9570 5.0168 5.0168 5.1624 5.1624 5.2510 5.2510 5.3899 5.3899 5.3917 5.3917 5.4462 5.4462 5.5443 5.5443 5.6250 5.6250 5.6855 5.6855 5.8907 5.8907 6.0065 6.0065 6.1037 6.1037 6.1517 6.1517 6.2253 6.2253 6.2931 6.2931 6.3695 6.3695 6.6839 6.6839 8.0711 8.0711 8.3068 8.3068 9.1366 9.1366 9.3013 9.3013 9.3817 9.3817 9.3935 9.3935 9.4867 9.4867 9.6759 9.6759 9.8778 9.8778 10.0278 10.0278 10.1690 10.1690 10.2826 10.2826 10.3987 10.3987 10.6180 10.6180 10.9472 10.9472 11.2156 11.2156 11.2521 11.2521 11.3430 11.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3254-0.0000 ( 22478 PWs) bands (ev): -7.0828 -7.0828 -6.8658 -6.8658 -6.7973 -6.7973 -6.7944 -6.7944 -6.7129 -6.7129 -6.6667 -6.6667 -5.5810 -5.5810 -5.4707 -5.4707 -5.0070 -5.0070 -4.9483 -4.9483 -3.1572 -3.1572 -2.8692 -2.8692 -2.4341 -2.4341 -2.0729 -2.0729 -1.8927 -1.8927 -1.5619 -1.5619 -1.0895 -1.0895 -1.0210 -1.0210 -0.9365 -0.9365 -0.8142 -0.8142 -0.5365 -0.5365 -0.4992 -0.4992 -0.4690 -0.4690 -0.4164 -0.4164 -0.4073 -0.4073 -0.3947 -0.3947 -0.3630 -0.3630 -0.3438 -0.3438 -0.3203 -0.3203 -0.2967 -0.2967 -0.1452 -0.1452 -0.0520 -0.0520 0.2415 0.2415 0.3407 0.3407 0.4556 0.4556 0.6389 0.6389 0.8531 0.8531 0.9777 0.9777 1.0285 1.0285 1.0417 1.0417 1.0701 1.0701 1.1207 1.1207 1.1570 1.1570 1.1932 1.1932 1.2260 1.2260 1.3105 1.3105 1.3208 1.3208 1.4026 1.4026 1.4613 1.4613 1.4817 1.4817 1.5308 1.5308 1.5609 1.5609 1.5760 1.5760 1.6118 1.6118 1.6620 1.6620 1.7206 1.7206 1.9011 1.9011 1.9898 1.9898 2.1623 2.1623 2.2225 2.2225 2.3261 2.3261 2.5874 2.5874 2.9014 2.9014 2.9229 2.9229 3.2025 3.2025 3.3883 3.3883 3.4944 3.4944 3.6373 3.6373 4.1327 4.1327 4.2048 4.2048 4.3948 4.3948 4.4370 4.4370 4.5124 4.5124 4.5309 4.5309 4.5708 4.5708 4.8262 4.8262 4.8710 4.8710 4.9829 4.9829 5.2246 5.2246 5.2312 5.2312 5.3849 5.3849 5.4325 5.4325 5.4919 5.4919 5.6285 5.6285 5.7659 5.7659 5.8646 5.8646 5.9581 5.9581 5.9953 5.9953 6.1885 6.1885 6.3590 6.3590 6.4256 6.4256 6.8566 6.8566 8.8871 8.8871 9.0050 9.0050 9.0589 9.0589 9.0667 9.0667 9.2089 9.2089 9.4688 9.4688 9.6450 9.6450 9.8775 9.8775 10.0288 10.0288 10.1916 10.1916 10.3072 10.3072 10.4460 10.4460 10.5825 10.5825 10.6136 10.6136 10.9393 10.9393 10.9695 10.9695 11.0233 11.0234 11.1244 11.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3254 0.2929 ( 22517 PWs) bands (ev): -7.0175 -7.0175 -6.8770 -6.8770 -6.8336 -6.8336 -6.8037 -6.8037 -6.7173 -6.7173 -6.6918 -6.6918 -5.5227 -5.5227 -5.4678 -5.4678 -5.0349 -5.0349 -5.0065 -5.0065 -2.9467 -2.9467 -2.7494 -2.7494 -2.5234 -2.5234 -2.4457 -2.4457 -1.7502 -1.7502 -1.6117 -1.6117 -1.1152 -1.1152 -0.9608 -0.9608 -0.9046 -0.9046 -0.7189 -0.7189 -0.5679 -0.5679 -0.4978 -0.4978 -0.4592 -0.4592 -0.4363 -0.4363 -0.4185 -0.4185 -0.4051 -0.4051 -0.3808 -0.3808 -0.3655 -0.3655 -0.3032 -0.3032 -0.2752 -0.2752 -0.1782 -0.1782 -0.0236 -0.0236 0.2752 0.2752 0.4004 0.4004 0.4385 0.4385 0.6573 0.6573 0.8668 0.8668 0.9310 0.9310 1.0004 1.0004 1.0380 1.0380 1.0970 1.0970 1.1280 1.1280 1.1553 1.1553 1.1824 1.1824 1.2255 1.2255 1.3000 1.3000 1.3609 1.3609 1.3930 1.3930 1.4554 1.4554 1.4878 1.4878 1.5263 1.5263 1.5491 1.5491 1.5685 1.5685 1.6206 1.6206 1.7059 1.7059 1.7889 1.7889 1.9482 1.9482 2.0308 2.0308 2.1328 2.1328 2.2309 2.2309 2.4522 2.4522 2.5007 2.5007 2.6908 2.6908 2.8631 2.8631 3.1244 3.1244 3.1618 3.1618 3.3523 3.3523 3.3728 3.3728 4.1410 4.1410 4.1901 4.1901 4.3255 4.3255 4.4459 4.4459 4.5410 4.5410 4.7008 4.7008 4.8513 4.8513 4.8930 4.8930 4.9500 4.9500 5.0288 5.0288 5.1127 5.1127 5.2015 5.2015 5.3667 5.3667 5.4934 5.4934 5.5874 5.5874 5.7070 5.7070 5.8305 5.8305 5.9113 5.9113 6.0448 6.0448 6.0974 6.0974 6.2063 6.2063 6.3455 6.3455 6.6271 6.6271 6.9027 6.9027 8.6548 8.6548 8.6909 8.6909 9.0188 9.0188 9.1194 9.1194 9.2647 9.2647 9.4335 9.4335 9.5893 9.5893 9.9369 9.9369 10.1580 10.1580 10.2267 10.2267 10.2595 10.2595 10.4340 10.4340 10.4691 10.4691 10.5936 10.5936 10.6829 10.6829 10.8299 10.8299 10.9302 10.9302 11.0171 11.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22485 PWs) bands (ev): -7.0609 -7.0609 -6.8622 -6.8622 -6.8301 -6.8301 -6.8085 -6.8085 -6.5369 -6.5369 -6.4699 -6.4699 -6.1094 -6.1094 -6.0318 -6.0318 -4.4772 -4.4772 -4.0261 -4.0261 -3.7293 -3.7293 -2.9897 -2.9897 -2.4212 -2.4212 -2.3448 -2.3448 -1.9150 -1.9150 -1.3154 -1.3154 -1.0541 -1.0541 -1.0115 -1.0115 -0.7997 -0.7997 -0.7882 -0.7882 -0.6986 -0.6986 -0.5472 -0.5472 -0.4730 -0.4730 -0.4345 -0.4345 -0.4011 -0.4011 -0.3902 -0.3902 -0.3807 -0.3807 -0.3719 -0.3719 -0.3264 -0.3264 -0.3146 -0.3146 -0.1915 -0.1915 -0.0313 -0.0313 0.2344 0.2344 0.3227 0.3227 0.5855 0.5855 0.6289 0.6289 0.6570 0.6570 0.9053 0.9053 0.9907 0.9907 1.0359 1.0359 1.0394 1.0394 1.1012 1.1012 1.1202 1.1202 1.1762 1.1762 1.2251 1.2251 1.2827 1.2827 1.3876 1.3876 1.4058 1.4058 1.4710 1.4710 1.5188 1.5188 1.5322 1.5322 1.5437 1.5437 1.5729 1.5729 1.6014 1.6014 1.6299 1.6299 1.7032 1.7032 1.9045 1.9045 2.1042 2.1042 2.2088 2.2088 2.3750 2.3750 2.6659 2.6659 2.8479 2.8479 2.9494 2.9494 2.9648 2.9648 3.0443 3.0443 3.2237 3.2237 3.5724 3.5724 3.8127 3.8127 3.9672 3.9672 4.1373 4.1373 4.2391 4.2391 4.3021 4.3021 4.3362 4.3362 4.5050 4.5050 4.6710 4.6710 4.7930 4.7930 4.8685 4.8685 5.0890 5.0890 5.0961 5.0961 5.1737 5.1737 5.2487 5.2487 5.4482 5.4482 5.5488 5.5488 5.6035 5.6035 5.6769 5.6769 5.7855 5.7855 6.1405 6.1405 6.2968 6.2968 6.3660 6.3660 6.4111 6.4111 6.6661 6.6661 7.0059 7.0059 8.3931 8.3931 8.6009 8.6009 9.0380 9.0380 9.3879 9.3879 9.5200 9.5200 9.6511 9.6511 9.6579 9.6579 9.7103 9.7103 9.8646 9.8646 9.9372 9.9372 10.1544 10.1544 10.3341 10.3341 10.3954 10.3954 10.4244 10.4244 10.4702 10.4702 10.7115 10.7115 11.0290 11.0290 11.0988 11.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2929 ( 22474 PWs) bands (ev): -6.9989 -6.9989 -6.8795 -6.8795 -6.8441 -6.8441 -6.8168 -6.8168 -6.5393 -6.5393 -6.5133 -6.5133 -6.0931 -6.0931 -6.0526 -6.0526 -4.3657 -4.3657 -4.1426 -4.1426 -3.5781 -3.5781 -3.2253 -3.2253 -2.4239 -2.4239 -2.1097 -2.1097 -1.9068 -1.9068 -1.4559 -1.4559 -1.0692 -1.0692 -0.9717 -0.9717 -0.8946 -0.8946 -0.8571 -0.8571 -0.6495 -0.6495 -0.4998 -0.4998 -0.4776 -0.4776 -0.4372 -0.4372 -0.4063 -0.4063 -0.3879 -0.3879 -0.3774 -0.3774 -0.3622 -0.3622 -0.3168 -0.3168 -0.2760 -0.2760 -0.1799 -0.1799 -0.0219 -0.0219 0.2156 0.2156 0.3862 0.3862 0.5360 0.5360 0.6104 0.6104 0.7864 0.7864 0.9095 0.9095 0.9787 0.9787 1.0413 1.0413 1.0801 1.0801 1.0967 1.0967 1.1093 1.1093 1.1745 1.1745 1.2183 1.2183 1.3365 1.3365 1.3997 1.3997 1.4332 1.4332 1.4729 1.4729 1.4986 1.4986 1.5086 1.5086 1.5515 1.5515 1.5700 1.5700 1.5801 1.5801 1.6112 1.6112 1.6802 1.6802 1.9496 1.9496 2.1026 2.1026 2.1376 2.1376 2.3003 2.3003 2.5710 2.5710 2.6195 2.6195 2.9387 2.9387 3.0558 3.0558 3.1859 3.1859 3.3393 3.3393 3.4954 3.4954 3.7421 3.7421 3.8367 3.8367 3.8913 3.8913 4.0120 4.0120 4.2245 4.2245 4.4116 4.4116 4.5309 4.5309 4.7465 4.7465 4.8941 4.8941 5.0036 5.0036 5.1210 5.1210 5.2557 5.2557 5.3677 5.3677 5.4440 5.4440 5.5593 5.5593 5.5779 5.5779 5.6847 5.6847 5.9123 5.9123 5.9822 5.9822 6.0772 6.0772 6.1658 6.1658 6.1944 6.1944 6.3441 6.3441 6.4057 6.4057 6.7559 6.7559 8.5910 8.5910 8.9138 8.9138 9.0160 9.0160 9.1420 9.1420 9.4137 9.4137 9.5024 9.5024 9.7018 9.7018 9.7843 9.7843 9.8552 9.8552 9.9488 9.9488 10.0498 10.0498 10.1181 10.1181 10.4272 10.4272 10.5267 10.5267 10.7841 10.7841 10.8730 10.8730 11.0360 11.0360 11.1155 11.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3254-0.0000 ( 22482 PWs) bands (ev): -6.9715 -6.9715 -6.8394 -6.8394 -6.8348 -6.8348 -6.8074 -6.8074 -6.5707 -6.5707 -6.5523 -6.5523 -6.1182 -6.1182 -6.0795 -6.0795 -4.3620 -4.3620 -4.1359 -4.1359 -3.5832 -3.5832 -3.2139 -3.2139 -2.2750 -2.2750 -2.1539 -2.1539 -1.9089 -1.9089 -1.6715 -1.6715 -1.0407 -1.0407 -1.0151 -1.0151 -0.8557 -0.8557 -0.7600 -0.7600 -0.5747 -0.5747 -0.5246 -0.5246 -0.4785 -0.4785 -0.4490 -0.4490 -0.4111 -0.4111 -0.3845 -0.3845 -0.3626 -0.3626 -0.3507 -0.3507 -0.3157 -0.3157 -0.2682 -0.2682 -0.1656 -0.1656 -0.0449 -0.0449 0.2711 0.2711 0.3733 0.3733 0.5087 0.5087 0.6871 0.6871 0.7697 0.7697 0.9177 0.9177 0.9384 0.9384 1.0426 1.0426 1.0697 1.0697 1.1451 1.1451 1.1793 1.1793 1.1981 1.1981 1.2519 1.2519 1.3010 1.3010 1.3473 1.3473 1.4013 1.4013 1.4653 1.4653 1.5121 1.5121 1.5354 1.5354 1.5505 1.5505 1.5732 1.5732 1.5990 1.5990 1.6278 1.6278 1.6747 1.6747 1.9117 1.9117 2.0277 2.0277 2.2582 2.2582 2.2961 2.2961 2.4780 2.4780 2.7609 2.7609 2.8115 2.8115 2.9026 2.9026 3.1292 3.1292 3.2218 3.2218 3.5612 3.5612 3.6966 3.6966 3.8449 3.8449 3.8768 3.8768 4.1253 4.1253 4.2926 4.2926 4.3753 4.3753 4.7509 4.7509 4.8085 4.8085 4.9660 4.9660 5.0046 5.0046 5.0387 5.0387 5.1348 5.1348 5.2765 5.2765 5.3633 5.3633 5.5200 5.5200 5.5580 5.5580 5.6620 5.6620 5.7024 5.7024 5.8561 5.8561 6.0042 6.0042 6.0650 6.0650 6.1331 6.1331 6.4782 6.4782 6.5502 6.5502 6.7537 6.7537 8.8374 8.8374 9.0141 9.0141 9.0966 9.0966 9.2393 9.2393 9.2854 9.2854 9.5935 9.5935 9.7436 9.7436 9.7974 9.7974 9.8751 9.8751 10.0215 10.0215 10.0818 10.0818 10.2947 10.2947 10.4480 10.4480 10.5825 10.5825 10.6630 10.6630 10.8761 10.8761 11.0755 11.0755 11.3934 11.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3254 0.2929 ( 22488 PWs) bands (ev): -6.9244 -6.9244 -6.8483 -6.8483 -6.8263 -6.8263 -6.8172 -6.8172 -6.5914 -6.5914 -6.5787 -6.5787 -6.1125 -6.1125 -6.0894 -6.0894 -4.3209 -4.3209 -4.2095 -4.2095 -3.4704 -3.4704 -3.2782 -3.2782 -2.2702 -2.2702 -2.1065 -2.1065 -1.9512 -1.9512 -1.6852 -1.6852 -1.0706 -1.0706 -0.9735 -0.9735 -0.8523 -0.8523 -0.7570 -0.7570 -0.5512 -0.5512 -0.5067 -0.5067 -0.4675 -0.4675 -0.4391 -0.4391 -0.4143 -0.4143 -0.3905 -0.3905 -0.3786 -0.3786 -0.3584 -0.3584 -0.3069 -0.3069 -0.2546 -0.2546 -0.1766 -0.1766 -0.0391 -0.0391 0.2955 0.2955 0.3647 0.3647 0.5225 0.5225 0.6333 0.6333 0.7880 0.7880 0.8923 0.8923 0.9957 0.9957 1.0372 1.0372 1.0919 1.0919 1.1281 1.1281 1.1561 1.1561 1.1955 1.1955 1.2486 1.2486 1.3246 1.3246 1.3662 1.3662 1.4193 1.4193 1.4475 1.4475 1.4827 1.4827 1.5119 1.5119 1.5438 1.5438 1.5689 1.5689 1.5965 1.5965 1.6152 1.6152 1.6779 1.6779 1.9526 1.9526 2.0680 2.0680 2.1885 2.1885 2.3545 2.3545 2.4218 2.4218 2.6129 2.6129 2.7715 2.7715 2.8465 2.8465 3.1634 3.1634 3.3530 3.3530 3.4144 3.4144 3.4945 3.4945 3.8546 3.8546 4.0218 4.0218 4.1356 4.1356 4.2814 4.2814 4.4338 4.4338 4.5278 4.5278 4.7356 4.7356 4.8252 4.8252 4.9183 4.9183 4.9949 4.9949 5.1685 5.1685 5.2894 5.2894 5.4755 5.4755 5.6732 5.6732 5.7446 5.7446 5.8213 5.8213 5.9081 5.9081 5.9993 5.9993 6.0939 6.0939 6.1803 6.1803 6.2907 6.2907 6.3956 6.3956 6.5257 6.5257 6.7407 6.7407 8.7362 8.7362 8.9263 8.9263 8.9954 8.9954 9.1598 9.1598 9.2982 9.2982 9.4135 9.4135 9.5445 9.5445 9.8160 9.8160 9.8464 9.8464 10.0758 10.0758 10.1656 10.1656 10.3288 10.3288 10.4143 10.4143 10.5838 10.5838 10.6895 10.6895 10.8090 10.8090 11.1211 11.1212 11.1776 11.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3502 ev ! total energy = -1085.47129699 Ry Harris-Foulkes estimate = -1085.47129699 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.37068861 Ry hartree contribution = 195.61728648 Ry xc contribution = -343.00025884 Ry ewald contribution = -794.71763602 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Hg2P3Br.save init_run : 13.09s CPU 9.84s WALL ( 1 calls) electrons : 421.61s CPU 329.47s WALL ( 1 calls) Called by init_run: wfcinit : 9.14s CPU 6.95s WALL ( 1 calls) potinit : 0.52s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 314.18s CPU 268.66s WALL ( 12 calls) sum_band : 89.74s CPU 48.77s WALL ( 12 calls) v_of_rho : 0.77s CPU 0.40s WALL ( 12 calls) v_h : 0.06s CPU 0.04s WALL ( 12 calls) v_xc : 0.70s CPU 0.36s WALL ( 12 calls) newd : 16.99s CPU 11.65s WALL ( 12 calls) mix_rho : 0.50s CPU 0.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.94s CPU 1.06s WALL ( 200 calls) cegterg : 288.72s CPU 255.49s WALL ( 96 calls) Called by sum_band: sum_band:bec : 8.60s CPU 4.38s WALL ( 96 calls) addusdens : 13.29s CPU 8.93s WALL ( 12 calls) Called by *egterg: h_psi : 166.71s CPU 133.16s WALL ( 419 calls) s_psi : 29.29s CPU 29.21s WALL ( 419 calls) g_psi : 0.46s CPU 0.50s WALL ( 315 calls) cdiaghg : 52.19s CPU 53.08s WALL ( 403 calls) cegterg:over : 17.47s CPU 17.44s WALL ( 315 calls) cegterg:upda : 14.02s CPU 14.27s WALL ( 315 calls) cegterg:last : 5.33s CPU 5.33s WALL ( 96 calls) cdiaghg:chol : 3.58s CPU 3.65s WALL ( 403 calls) cdiaghg:inve : 2.76s CPU 2.79s WALL ( 403 calls) cdiaghg:para : 5.34s CPU 5.54s WALL ( 806 calls) Called by h_psi: h_psi:vloc : 118.30s CPU 84.75s WALL ( 419 calls) h_psi:vnl : 46.96s CPU 47.23s WALL ( 419 calls) add_vuspsi : 24.12s CPU 24.42s WALL ( 419 calls) General routines calbec : 44.32s CPU 33.71s WALL ( 515 calls) fft : 1.94s CPU 1.03s WALL ( 366 calls) ffts : 0.23s CPU 0.11s WALL ( 96 calls) fftw : 138.72s CPU 91.96s WALL ( 303984 calls) interpolate : 0.75s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 43.18s CPU 33.36s WALL ( 304446 calls) PWSCF : 7m22.60s CPU 5m50.82s WALL This run was terminated on: 0:31:19 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=