Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:37 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 86 66 17 7558 5081 691 Max 87 67 18 7567 5111 701 Sum 6227 4779 1265 544427 367113 50047 bravais-lattice index = 14 lattice parameter (alat) = 11.9091 a.u. unit-cell volume = 3799.3019 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 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)= 11.909053 celldm(2)= 1.326246 celldm(3)= 1.772453 celldm(4)= 0.290368 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 1.326246 0.000000 ) a(3) = ( 0.000000 0.514664 1.696087 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.754008 -0.228798 ) b(3) = ( 0.000000 0.000000 0.589592 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.1965308), wk = 0.0740741 k( 3) = ( 0.0000000 0.2513360 -0.0762659), wk = 0.0740741 k( 4) = ( 0.0000000 0.2513360 0.1202649), wk = 0.0740741 k( 5) = ( 0.0000000 0.2513360 -0.2727967), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.1965308), wk = 0.1481481 k( 8) = ( 0.3333333 0.2513360 -0.0762659), wk = 0.1481481 k( 9) = ( 0.3333333 0.2513360 0.1202649), wk = 0.1481481 k( 10) = ( 0.3333333 0.2513360 -0.2727967), wk = 0.1481481 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 544427 G-vectors FFT dimensions: ( 80, 108, 144) Smooth grid: 367113 G-vectors FFT dimensions: ( 72, 90, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.25 Mb ( 1300, 164) NL pseudopotentials 3.97 Mb ( 650, 400) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7563) G-vector shells 0.06 Mb ( 7347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.01 Mb ( 1300, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.00 Mb ( 400, 2, 164) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 135.92306, renormalised to 136.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 147.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 3.9 total cpu time spent up to now is 44.4 secs total energy = -776.40778516 Ry Harris-Foulkes estimate = -777.00371607 Ry estimated scf accuracy < 0.77038640 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 5.0 total cpu time spent up to now is 67.0 secs total energy = -776.56654714 Ry Harris-Foulkes estimate = -776.96157894 Ry estimated scf accuracy < 0.73650649 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 3.4 total cpu time spent up to now is 85.0 secs total energy = -776.75002835 Ry Harris-Foulkes estimate = -776.77019010 Ry estimated scf accuracy < 0.03920059 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 8.8 total cpu time spent up to now is 110.0 secs total energy = -776.76194108 Ry Harris-Foulkes estimate = -776.76345247 Ry estimated scf accuracy < 0.00340670 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 6.3 total cpu time spent up to now is 135.6 secs total energy = -776.76337438 Ry Harris-Foulkes estimate = -776.76358595 Ry estimated scf accuracy < 0.00043227 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 2.8 total cpu time spent up to now is 154.2 secs total energy = -776.76349315 Ry Harris-Foulkes estimate = -776.76354262 Ry estimated scf accuracy < 0.00010271 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 172.6 secs total energy = -776.76352594 Ry Harris-Foulkes estimate = -776.76353721 Ry estimated scf accuracy < 0.00002790 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.2 total cpu time spent up to now is 190.9 secs total energy = -776.76353433 Ry Harris-Foulkes estimate = -776.76353488 Ry estimated scf accuracy < 0.00000145 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.1 total cpu time spent up to now is 218.4 secs total energy = -776.76353555 Ry Harris-Foulkes estimate = -776.76353561 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.2 total cpu time spent up to now is 237.1 secs total energy = -776.76353559 Ry Harris-Foulkes estimate = -776.76353560 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 258.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45867 PWs) bands (ev): -15.5694 -15.5694 -15.5662 -15.5662 -11.1569 -11.1569 -11.0542 -11.0542 -10.6877 -10.6877 -10.6645 -10.6645 -10.5925 -10.5925 -10.5103 -10.5103 -10.4055 -10.4055 -10.3430 -10.3430 -10.3259 -10.3259 -10.2709 -10.2709 -4.3853 -4.3853 -4.3541 -4.3541 -4.2025 -4.2025 -4.1983 -4.1983 -3.6526 -3.6526 -3.6451 -3.6451 -3.5638 -3.5638 -3.5509 -3.5509 -3.3808 -3.3808 -3.2580 -3.2580 -2.9893 -2.9893 -2.9419 -2.9419 -2.9360 -2.9360 -2.9215 -2.9215 -2.8093 -2.8093 -2.7319 -2.7319 -2.1694 -2.1694 -2.1610 -2.1610 -2.0893 -2.0893 -2.0749 -2.0749 -1.8922 -1.8922 -1.8633 -1.8633 -1.7001 -1.7001 -1.6314 -1.6314 -1.6049 -1.6049 -1.4631 -1.4631 -0.7532 -0.7532 -0.5902 -0.5902 -0.3550 -0.3550 -0.1985 -0.1985 0.3542 0.3542 0.6468 0.6468 0.7830 0.7830 0.8273 0.8273 0.8803 0.8803 0.9801 0.9801 1.0141 1.0141 1.1920 1.1920 1.2908 1.2908 1.4757 1.4757 1.6128 1.6128 1.8114 1.8114 1.8467 1.8467 1.8846 1.8846 1.9191 1.9191 2.0611 2.0611 2.0780 2.0780 2.2152 2.2152 2.2338 2.2338 2.3127 2.3127 2.3460 2.3460 2.5676 2.5676 2.5803 2.5803 2.7274 2.7274 2.8144 2.8144 3.0474 3.0474 5.1697 5.1697 5.5809 5.5809 6.0062 6.0062 6.0496 6.0496 8.0777 8.0777 8.3922 8.3922 8.7801 8.7801 8.8730 8.8730 8.9794 8.9794 9.2447 9.2447 9.2704 9.2704 9.4723 9.4723 9.6015 9.6015 9.6642 9.6644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1965 ( 45907 PWs) bands (ev): -15.5686 -15.5686 -15.5670 -15.5670 -11.1537 -11.1537 -11.0573 -11.0573 -10.6749 -10.6749 -10.6630 -10.6630 -10.6251 -10.6251 -10.4910 -10.4910 -10.4070 -10.4070 -10.3455 -10.3455 -10.3263 -10.3263 -10.2670 -10.2670 -4.3870 -4.3870 -4.3510 -4.3510 -4.2022 -4.2022 -4.1998 -4.1998 -3.6600 -3.6600 -3.6365 -3.6365 -3.5773 -3.5773 -3.5417 -3.5417 -3.3782 -3.3782 -3.2608 -3.2608 -2.9939 -2.9939 -2.9415 -2.9415 -2.9343 -2.9343 -2.9146 -2.9146 -2.8068 -2.8068 -2.7415 -2.7415 -2.1737 -2.1737 -2.1584 -2.1584 -2.0996 -2.0996 -2.0797 -2.0797 -1.8934 -1.8934 -1.8492 -1.8492 -1.6995 -1.6995 -1.6460 -1.6460 -1.5740 -1.5740 -1.4790 -1.4790 -0.7314 -0.7314 -0.5737 -0.5737 -0.4169 -0.4169 -0.1934 -0.1934 0.4071 0.4071 0.6175 0.6175 0.6745 0.6745 0.7240 0.7240 0.8552 0.8552 1.0944 1.0944 1.2155 1.2155 1.2732 1.2732 1.3911 1.3911 1.4746 1.4746 1.5787 1.5787 1.7760 1.7760 1.8452 1.8452 1.9117 1.9117 1.9350 1.9350 2.0960 2.0960 2.1245 2.1245 2.1738 2.1738 2.2330 2.2330 2.2837 2.2837 2.3631 2.3631 2.4562 2.4562 2.5243 2.5243 2.6249 2.6249 2.7096 2.7096 2.9856 2.9856 5.3829 5.3829 5.5805 5.5805 6.0620 6.0620 6.0992 6.0992 7.9246 7.9246 8.1836 8.1836 8.5224 8.5224 8.8067 8.8067 9.0567 9.0567 9.4311 9.4311 9.5085 9.5085 9.5607 9.5607 9.7628 9.7628 9.8273 9.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.0763 ( 45881 PWs) bands (ev): -15.5693 -15.5693 -15.5661 -15.5661 -11.0819 -11.0819 -11.0007 -11.0007 -10.7612 -10.7612 -10.7071 -10.7071 -10.6120 -10.6120 -10.5373 -10.5373 -10.3996 -10.3996 -10.3649 -10.3649 -10.3135 -10.3135 -10.2677 -10.2677 -4.3615 -4.3615 -4.3488 -4.3488 -4.1606 -4.1606 -4.1367 -4.1367 -3.6572 -3.6572 -3.6481 -3.6481 -3.5744 -3.5744 -3.5413 -3.5413 -3.3764 -3.3764 -3.2523 -3.2523 -2.9469 -2.9469 -2.9290 -2.9290 -2.9209 -2.9209 -2.9052 -2.9052 -2.7547 -2.7547 -2.6873 -2.6873 -2.1915 -2.1915 -2.1565 -2.1565 -2.1030 -2.1030 -2.0671 -2.0671 -1.8743 -1.8743 -1.8546 -1.8546 -1.7029 -1.7029 -1.6324 -1.6324 -1.6006 -1.6006 -1.4577 -1.4577 -0.6912 -0.6912 -0.5133 -0.5133 -0.2674 -0.2674 -0.1215 -0.1215 0.2377 0.2377 0.3500 0.3500 0.3913 0.3913 0.7729 0.7729 0.8844 0.8844 0.9669 0.9669 1.0076 1.0076 1.1633 1.1633 1.3932 1.3932 1.4405 1.4405 1.5116 1.5116 1.6415 1.6415 1.7213 1.7213 1.8694 1.8694 1.9635 1.9635 2.0522 2.0522 2.0924 2.0924 2.1451 2.1451 2.2274 2.2274 2.2639 2.2639 2.3783 2.3783 2.4078 2.4078 2.5197 2.5197 2.6084 2.6084 2.7227 2.7227 2.9140 2.9140 6.0052 6.0052 6.2936 6.2936 6.3950 6.3950 6.5549 6.5549 8.1803 8.1803 8.5154 8.5154 8.9163 8.9163 9.0001 9.0001 9.2406 9.2406 9.5270 9.5270 9.6240 9.6240 9.6797 9.6797 9.7027 9.7027 9.8427 9.8427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.1203 ( 45872 PWs) bands (ev): -15.5685 -15.5685 -15.5669 -15.5669 -11.0808 -11.0808 -11.0005 -11.0005 -10.7627 -10.7627 -10.7102 -10.7102 -10.6276 -10.6276 -10.5074 -10.5074 -10.4019 -10.4019 -10.3677 -10.3677 -10.3146 -10.3146 -10.2724 -10.2724 -4.3628 -4.3628 -4.3485 -4.3485 -4.1606 -4.1606 -4.1363 -4.1363 -3.6646 -3.6646 -3.6394 -3.6394 -3.5861 -3.5861 -3.5314 -3.5314 -3.3736 -3.3736 -3.2525 -3.2525 -2.9511 -2.9511 -2.9290 -2.9290 -2.9178 -2.9178 -2.9027 -2.9027 -2.7554 -2.7554 -2.6884 -2.6884 -2.1984 -2.1984 -2.1511 -2.1511 -2.1090 -2.1090 -2.0649 -2.0649 -1.8757 -1.8757 -1.8413 -1.8413 -1.7026 -1.7026 -1.6437 -1.6437 -1.5695 -1.5695 -1.4722 -1.4722 -0.6099 -0.6099 -0.5313 -0.5313 -0.3363 -0.3363 -0.1168 -0.1168 0.2169 0.2169 0.3873 0.3873 0.4466 0.4466 0.5761 0.5761 0.7523 0.7523 0.8881 0.8881 1.1029 1.1029 1.2706 1.2706 1.3891 1.3891 1.4837 1.4837 1.5728 1.5728 1.6731 1.6731 1.7224 1.7224 1.8475 1.8475 1.9658 1.9658 2.0093 2.0093 2.1019 2.1019 2.1409 2.1409 2.1849 2.1849 2.2990 2.2990 2.3374 2.3374 2.4527 2.4527 2.5584 2.5584 2.6413 2.6413 2.7980 2.7980 2.9083 2.9083 5.9689 5.9689 6.2141 6.2141 6.3989 6.3989 6.4719 6.4719 8.2539 8.2539 8.5471 8.5471 8.9075 8.9075 9.1030 9.1030 9.2411 9.2411 9.3067 9.3067 9.4446 9.4446 9.6725 9.6725 9.7554 9.7554 9.7872 9.7872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.2728 ( 45891 PWs) bands (ev): -15.5685 -15.5685 -15.5669 -15.5669 -11.0784 -11.0784 -11.0032 -11.0032 -10.7635 -10.7635 -10.7020 -10.7020 -10.6365 -10.6365 -10.5087 -10.5087 -10.4028 -10.4028 -10.3682 -10.3682 -10.3150 -10.3150 -10.2674 -10.2674 -4.3640 -4.3640 -4.3465 -4.3465 -4.1602 -4.1602 -4.1371 -4.1371 -3.6644 -3.6644 -3.6396 -3.6396 -3.5855 -3.5855 -3.5333 -3.5333 -3.3738 -3.3738 -3.2535 -3.2535 -2.9526 -2.9526 -2.9300 -2.9300 -2.9213 -2.9213 -2.8952 -2.8952 -2.7559 -2.7559 -2.6902 -2.6902 -2.1974 -2.1974 -2.1501 -2.1501 -2.1171 -2.1171 -2.0644 -2.0644 -1.8777 -1.8777 -1.8405 -1.8405 -1.7026 -1.7026 -1.6444 -1.6444 -1.5715 -1.5715 -1.4720 -1.4720 -0.6612 -0.6612 -0.4916 -0.4916 -0.3432 -0.3432 -0.0914 -0.0914 0.2472 0.2472 0.3295 0.3295 0.4557 0.4557 0.6640 0.6640 0.7154 0.7154 0.8890 0.8890 1.1744 1.1744 1.3079 1.3079 1.4190 1.4190 1.4595 1.4595 1.5656 1.5656 1.6776 1.6776 1.7173 1.7173 1.8645 1.8645 1.9231 1.9231 2.0051 2.0051 2.0956 2.0956 2.1424 2.1424 2.2039 2.2039 2.2670 2.2670 2.3609 2.3609 2.4336 2.4336 2.5253 2.5253 2.6066 2.6066 2.7139 2.7139 2.8514 2.8514 6.1504 6.1504 6.2751 6.2751 6.3602 6.3602 6.5207 6.5207 8.1243 8.1243 8.4053 8.4053 8.9047 8.9047 9.0087 9.0087 9.1475 9.1475 9.5593 9.5593 9.6361 9.6361 9.6981 9.6981 9.8338 9.8338 9.9356 9.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 45932 PWs) bands (ev): -15.5669 -15.5669 -15.5653 -15.5653 -11.1284 -11.1284 -11.0766 -11.0766 -10.6588 -10.6588 -10.6571 -10.6571 -10.5596 -10.5596 -10.4989 -10.4989 -10.4027 -10.4027 -10.3770 -10.3770 -10.3378 -10.3378 -10.2968 -10.2968 -4.4105 -4.4105 -4.3719 -4.3719 -4.2059 -4.2059 -4.1676 -4.1676 -3.6413 -3.6413 -3.6313 -3.6313 -3.5809 -3.5809 -3.5687 -3.5687 -3.3879 -3.3879 -3.3249 -3.3249 -3.0369 -3.0369 -3.0150 -3.0150 -2.9214 -2.9214 -2.9083 -2.9083 -2.7334 -2.7334 -2.7155 -2.7155 -2.1616 -2.1616 -2.1485 -2.1485 -2.1000 -2.1000 -2.0815 -2.0815 -1.8973 -1.8973 -1.8521 -1.8521 -1.7511 -1.7511 -1.6905 -1.6905 -1.6582 -1.6582 -1.5827 -1.5827 -0.9945 -0.9945 -0.9512 -0.9512 -0.7592 -0.7592 -0.6756 -0.6756 0.7308 0.7308 0.8108 0.8108 0.8302 0.8302 0.8584 0.8584 1.0067 1.0067 1.1475 1.1475 1.3384 1.3384 1.4163 1.4163 1.4589 1.4589 1.6163 1.6163 1.6632 1.6632 1.7291 1.7291 1.8554 1.8554 2.0405 2.0405 2.0705 2.0705 2.1478 2.1478 2.2345 2.2345 2.3406 2.3406 2.4149 2.4149 2.4859 2.4859 2.5539 2.5539 2.6038 2.6038 2.6534 2.6534 2.7714 2.7714 2.8584 2.8584 2.9806 2.9806 5.6320 5.6320 5.7528 5.7528 6.2416 6.2416 6.2663 6.2663 7.8247 7.8247 8.2193 8.2193 8.3362 8.3362 8.7415 8.7415 8.9370 8.9370 9.0220 9.0220 9.1061 9.1061 9.2316 9.2316 9.4044 9.4044 9.6064 9.6064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1965 ( 45941 PWs) bands (ev): -15.5665 -15.5665 -15.5657 -15.5657 -11.1264 -11.1264 -11.0776 -11.0776 -10.6555 -10.6555 -10.6477 -10.6477 -10.5872 -10.5872 -10.4971 -10.4971 -10.3985 -10.3985 -10.3710 -10.3710 -10.3379 -10.3379 -10.2943 -10.2943 -4.4098 -4.4098 -4.3698 -4.3698 -4.2075 -4.2075 -4.1692 -4.1692 -3.6468 -3.6468 -3.6258 -3.6258 -3.5911 -3.5911 -3.5617 -3.5617 -3.3869 -3.3869 -3.3254 -3.3254 -3.0314 -3.0314 -3.0088 -3.0088 -2.9312 -2.9312 -2.9155 -2.9155 -2.7343 -2.7343 -2.7143 -2.7143 -2.1613 -2.1613 -2.1409 -2.1409 -2.1131 -2.1131 -2.0934 -2.0934 -1.8932 -1.8932 -1.8400 -1.8400 -1.7490 -1.7490 -1.6855 -1.6855 -1.6456 -1.6456 -1.5951 -1.5951 -1.0214 -1.0214 -0.9148 -0.9148 -0.7660 -0.7660 -0.6930 -0.6930 0.6859 0.6859 0.7704 0.7704 0.8553 0.8553 0.9527 0.9527 1.0705 1.0705 1.1936 1.1936 1.3220 1.3220 1.3660 1.3660 1.4437 1.4437 1.6341 1.6341 1.7237 1.7237 1.8373 1.8373 1.9218 1.9218 2.0170 2.0170 2.0460 2.0460 2.1476 2.1476 2.2236 2.2236 2.2951 2.2951 2.3584 2.3584 2.4174 2.4174 2.5020 2.5020 2.5690 2.5690 2.6388 2.6388 2.7565 2.7565 2.8104 2.8104 2.9439 2.9439 5.7319 5.7319 5.7924 5.7924 6.2893 6.2893 6.3534 6.3534 7.7637 7.7637 8.1384 8.1384 8.2914 8.2914 8.5231 8.5231 8.9550 8.9550 9.0228 9.0228 9.2156 9.2156 9.3120 9.3120 9.3654 9.3654 9.6354 9.6354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.0763 ( 45905 PWs) bands (ev): -15.5669 -15.5669 -15.5653 -15.5653 -11.0540 -11.0540 -11.0126 -11.0126 -10.7478 -10.7478 -10.7194 -10.7194 -10.5603 -10.5603 -10.5190 -10.5190 -10.3941 -10.3941 -10.3647 -10.3647 -10.3546 -10.3546 -10.3033 -10.3033 -4.3682 -4.3682 -4.3522 -4.3522 -4.1577 -4.1577 -4.1376 -4.1376 -3.6450 -3.6450 -3.6323 -3.6323 -3.5914 -3.5914 -3.5641 -3.5641 -3.3836 -3.3836 -3.3206 -3.3206 -2.9980 -2.9980 -2.9461 -2.9461 -2.9158 -2.9158 -2.8979 -2.8979 -2.7087 -2.7087 -2.6955 -2.6955 -2.1778 -2.1778 -2.1522 -2.1522 -2.1082 -2.1082 -2.0749 -2.0749 -1.8779 -1.8779 -1.8385 -1.8385 -1.7469 -1.7469 -1.6892 -1.6892 -1.6600 -1.6600 -1.5784 -1.5784 -0.9639 -0.9639 -0.9202 -0.9202 -0.6692 -0.6692 -0.5788 -0.5788 0.2382 0.2382 0.3008 0.3008 0.8452 0.8452 0.9770 0.9770 1.0351 1.0351 1.1531 1.1531 1.2528 1.2528 1.3082 1.3082 1.5153 1.5153 1.6167 1.6167 1.6822 1.6822 1.7724 1.7724 1.8395 1.8395 1.8848 1.8848 1.9960 1.9960 2.1459 2.1459 2.2009 2.2009 2.3038 2.3038 2.3524 2.3524 2.4033 2.4033 2.4883 2.4883 2.5935 2.5935 2.6396 2.6396 2.7265 2.7265 2.8020 2.8020 2.9026 2.9026 6.3556 6.3556 6.4821 6.4821 6.6469 6.6469 6.6975 6.6975 7.9894 7.9894 8.3742 8.3742 8.5354 8.5354 8.8787 8.8787 9.0699 9.0699 9.1896 9.1896 9.3322 9.3322 9.4596 9.4596 9.4958 9.4958 9.6355 9.6355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.1203 ( 45913 PWs) bands (ev): -15.5665 -15.5665 -15.5657 -15.5657 -11.0535 -11.0535 -11.0123 -11.0123 -10.7505 -10.7505 -10.7237 -10.7237 -10.5656 -10.5656 -10.4966 -10.4966 -10.3962 -10.3962 -10.3653 -10.3653 -10.3565 -10.3565 -10.3095 -10.3095 -4.3689 -4.3689 -4.3525 -4.3525 -4.1578 -4.1578 -4.1375 -4.1375 -3.6526 -3.6526 -3.6260 -3.6260 -3.5986 -3.5986 -3.5545 -3.5545 -3.3828 -3.3828 -3.3209 -3.3209 -2.9906 -2.9906 -2.9457 -2.9457 -2.9218 -2.9218 -2.9014 -2.9014 -2.7106 -2.7106 -2.6929 -2.6929 -2.1816 -2.1816 -2.1401 -2.1401 -2.1177 -2.1177 -2.0816 -2.0816 -1.8733 -1.8733 -1.8274 -1.8274 -1.7435 -1.7435 -1.6866 -1.6866 -1.6435 -1.6435 -1.5895 -1.5895 -0.9601 -0.9601 -0.8799 -0.8799 -0.6741 -0.6741 -0.6112 -0.6112 0.2398 0.2398 0.3106 0.3106 0.6102 0.6102 0.8230 0.8230 1.1502 1.1502 1.1859 1.1859 1.3032 1.3032 1.4160 1.4160 1.5168 1.5168 1.6196 1.6196 1.6999 1.6999 1.7426 1.7426 1.8308 1.8308 1.8860 1.8860 2.0577 2.0577 2.1466 2.1466 2.2246 2.2246 2.2828 2.2828 2.3601 2.3601 2.4175 2.4175 2.4964 2.4964 2.5937 2.5937 2.6741 2.6741 2.7196 2.7196 2.8135 2.8135 2.9128 2.9128 6.3255 6.3255 6.4555 6.4555 6.5835 6.5835 6.6313 6.6313 7.9772 7.9772 8.3732 8.3732 8.5124 8.5124 8.7538 8.7538 9.1291 9.1291 9.2567 9.2567 9.3597 9.3597 9.4474 9.4474 9.6096 9.6096 9.6830 9.6830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.2728 ( 45924 PWs) bands (ev): -15.5664 -15.5664 -15.5657 -15.5657 -11.0520 -11.0520 -11.0133 -11.0133 -10.7501 -10.7501 -10.7188 -10.7188 -10.5755 -10.5755 -10.5028 -10.5028 -10.3895 -10.3895 -10.3685 -10.3685 -10.3541 -10.3541 -10.3050 -10.3050 -4.3686 -4.3686 -4.3514 -4.3514 -4.1577 -4.1577 -4.1386 -4.1386 -3.6511 -3.6511 -3.6267 -3.6267 -3.5994 -3.5994 -3.5567 -3.5567 -3.3826 -3.3826 -3.3209 -3.3209 -2.9849 -2.9849 -2.9447 -2.9447 -2.9292 -2.9292 -2.9023 -2.9023 -2.7082 -2.7082 -2.6959 -2.6959 -2.1791 -2.1791 -2.1399 -2.1399 -2.1277 -2.1277 -2.0786 -2.0786 -1.8746 -1.8746 -1.8259 -1.8259 -1.7459 -1.7459 -1.6867 -1.6867 -1.6455 -1.6455 -1.5894 -1.5894 -0.9793 -0.9793 -0.8855 -0.8855 -0.6837 -0.6837 -0.5818 -0.5818 0.2544 0.2544 0.2929 0.2929 0.7127 0.7127 0.9169 0.9169 1.0424 1.0424 1.2211 1.2211 1.3119 1.3119 1.3890 1.3890 1.5028 1.5028 1.5822 1.5822 1.7319 1.7319 1.7789 1.7789 1.8591 1.8591 1.8904 1.8904 2.0617 2.0617 2.1033 2.1033 2.1935 2.1935 2.2856 2.2856 2.3604 2.3604 2.4007 2.4007 2.4731 2.4731 2.5744 2.5744 2.6458 2.6458 2.7041 2.7041 2.7715 2.7715 2.8915 2.8915 6.4595 6.4595 6.5350 6.5350 6.5710 6.5710 6.6682 6.6682 7.9401 7.9401 8.3359 8.3359 8.4965 8.4965 8.7179 8.7179 9.1301 9.1301 9.2779 9.2779 9.3392 9.3392 9.3934 9.3934 9.5679 9.5679 9.7180 9.7181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5730 ev ! total energy = -776.76353560 Ry Harris-Foulkes estimate = -776.76353560 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.66527105 Ry hartree contribution = 183.58220125 Ry xc contribution = -227.61672497 Ry ewald contribution = -505.06374084 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsHg2Br5.save init_run : 6.24s CPU 6.47s WALL ( 1 calls) electrons : 243.23s CPU 249.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.95s CPU 5.04s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 213.58s CPU 218.26s WALL ( 12 calls) sum_band : 25.41s CPU 26.51s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.20s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.19s CPU 0.18s WALL ( 12 calls) newd : 3.96s CPU 4.83s WALL ( 12 calls) mix_rho : 0.20s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.73s WALL ( 250 calls) cegterg : 203.49s CPU 207.97s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.87s WALL ( 120 calls) addusdens : 1.56s CPU 2.46s WALL ( 12 calls) Called by *egterg: h_psi : 129.27s CPU 130.43s WALL ( 662 calls) s_psi : 10.33s CPU 10.35s WALL ( 662 calls) g_psi : 0.38s CPU 0.37s WALL ( 532 calls) cdiaghg : 30.78s CPU 30.88s WALL ( 642 calls) cegterg:over : 13.54s CPU 13.53s WALL ( 532 calls) cegterg:upda : 13.34s CPU 13.33s WALL ( 532 calls) cegterg:last : 4.34s CPU 4.35s WALL ( 125 calls) cdiaghg:chol : 1.63s CPU 1.58s WALL ( 642 calls) cdiaghg:inve : 1.22s CPU 1.24s WALL ( 642 calls) cdiaghg:para : 2.48s CPU 2.52s WALL ( 1284 calls) Called by h_psi: h_psi:vloc : 105.24s CPU 106.41s WALL ( 662 calls) h_psi:vnl : 23.07s CPU 23.07s WALL ( 662 calls) add_vuspsi : 11.72s CPU 11.72s WALL ( 662 calls) General routines calbec : 15.06s CPU 15.07s WALL ( 782 calls) fft : 0.48s CPU 0.51s WALL ( 366 calls) ffts : 0.10s CPU 0.10s WALL ( 96 calls) fftw : 117.47s CPU 118.30s WALL ( 270076 calls) interpolate : 0.24s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 57.98s CPU 57.83s WALL ( 270538 calls) PWSCF : 4m22.56s CPU 4m33.37s WALL This run was terminated on: 4:26:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=