Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:30 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 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 52 52 14 3388 3388 478 Max 53 53 15 3393 3393 484 Sum 3773 3773 1029 244101 244101 34583 bravais-lattice index = 14 lattice parameter (alat) = 10.7273 a.u. unit-cell volume = 1727.9146 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.727346 celldm(2)= 1.000000 celldm(3)= 1.399783 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.008358 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.008358 0.999965 0.000000 ) a(3) = ( 0.000000 0.000000 1.399783 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.008358 -0.000000 ) b(2) = ( 0.000000 1.000035 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714397 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 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 [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 ) ( -0.6998913 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6998913 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 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 0.2381322), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500087 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500087 0.2381322), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000175 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000175 0.2381322), wk = 0.0416667 k( 7) = ( 0.2500000 0.0020896 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0020896 0.2381322), wk = 0.0833333 k( 9) = ( 0.2500000 0.2520983 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2520983 0.2381322), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4979279 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4979279 0.2381322), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2479191 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2479191 0.2381322), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0041792 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0041792 0.2381322), wk = 0.0416667 k( 17) = ( -0.5000000 0.2458295 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2458295 0.2381322), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5041967 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5041967 0.2381322), wk = 0.0416667 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 = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 244101 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 874, 86) NL pseudopotentials 1.23 Mb ( 437, 184) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3390) G-vector shells 0.01 Mb ( 1674) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.59 Mb ( 874, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.48 Mb ( 184, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 71.98139, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 21.9 secs total energy = -318.00567430 Ry Harris-Foulkes estimate = -319.39853777 Ry estimated scf accuracy < 2.00302618 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.5 total cpu time spent up to now is 37.7 secs total energy = -318.48225763 Ry Harris-Foulkes estimate = -319.24864054 Ry estimated scf accuracy < 1.49402772 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.5 total cpu time spent up to now is 50.2 secs total energy = -318.75179625 Ry Harris-Foulkes estimate = -318.76021767 Ry estimated scf accuracy < 0.02513537 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 7.1 total cpu time spent up to now is 68.6 secs total energy = -318.81692039 Ry Harris-Foulkes estimate = -318.82660496 Ry estimated scf accuracy < 0.02842259 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -318.81327227 Ry Harris-Foulkes estimate = -318.81785110 Ry estimated scf accuracy < 0.00914770 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.3 total cpu time spent up to now is 91.4 secs total energy = -318.81767863 Ry Harris-Foulkes estimate = -318.81826923 Ry estimated scf accuracy < 0.00172655 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 3.8 total cpu time spent up to now is 102.9 secs total energy = -318.81745812 Ry Harris-Foulkes estimate = -318.81773864 Ry estimated scf accuracy < 0.00063016 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 116.0 secs total energy = -318.81774189 Ry Harris-Foulkes estimate = -318.81776903 Ry estimated scf accuracy < 0.00005161 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 3.8 total cpu time spent up to now is 128.6 secs total energy = -318.81775217 Ry Harris-Foulkes estimate = -318.81775224 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 4.2 total cpu time spent up to now is 146.0 secs total energy = -318.81775415 Ry Harris-Foulkes estimate = -318.81775474 Ry estimated scf accuracy < 0.00000210 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 159.3 secs total energy = -318.81775403 Ry Harris-Foulkes estimate = -318.81775425 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.5 total cpu time spent up to now is 172.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30541 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2216 -20.2216 -20.2117 -20.2117 -20.1881 -20.1881 -20.1831 -20.1831 -11.5837 -11.5837 -11.4971 -11.4971 -11.3587 -11.3587 -11.2235 -11.2235 -8.1229 -8.1229 -8.0719 -8.0719 -7.9329 -7.9329 -7.9031 -7.9031 -4.0373 -4.0373 -3.9245 -3.9245 -3.9195 -3.9195 -3.7864 -3.7864 -2.1375 -2.1375 -1.9611 -1.9611 -1.9533 -1.9533 -1.9417 -1.9417 -0.7119 -0.7119 -0.6249 -0.6249 -0.2633 -0.2633 -0.2522 -0.2522 -0.1297 -0.1297 0.0809 0.0809 0.6121 0.6121 0.7723 0.7723 1.0826 1.0826 1.1292 1.1292 1.2615 1.2615 1.2675 1.2675 5.7407 5.7407 7.5592 7.5592 8.3383 8.3384 8.3863 8.3863 8.5803 8.5803 8.7938 8.7939 8.9367 8.9367 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 0.0000 0.0000 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 0.2381 ( 30528 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2216 -20.2216 -20.2172 -20.2172 -20.1838 -20.1838 -20.1819 -20.1819 -11.5624 -11.5624 -11.5191 -11.5191 -11.3257 -11.3257 -11.2581 -11.2581 -8.1109 -8.1109 -8.0854 -8.0854 -7.9251 -7.9251 -7.9102 -7.9102 -3.9849 -3.9849 -3.9332 -3.9332 -3.9224 -3.9224 -3.8485 -3.8485 -2.1238 -2.1238 -2.0567 -2.0567 -1.9251 -1.9251 -1.9134 -1.9134 -0.4877 -0.4877 -0.3577 -0.3577 -0.3072 -0.3072 -0.1553 -0.1553 -0.0127 -0.0127 0.1081 0.1081 0.3987 0.3987 0.7656 0.7656 0.7860 0.7860 0.8773 0.8773 1.1503 1.1503 1.1888 1.1888 6.3239 6.3239 7.2971 7.2971 8.2557 8.2557 8.5073 8.5073 8.9288 8.9288 8.9459 8.9459 8.9906 8.9906 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 0.0000 0.0000 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 0.2500-0.0000 ( 30527 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2188 -20.2188 -20.2100 -20.2100 -20.1900 -20.1900 -20.1845 -20.1845 -11.5686 -11.5686 -11.4572 -11.4572 -11.4068 -11.4068 -11.2601 -11.2601 -8.0725 -8.0725 -8.0539 -8.0539 -7.9399 -7.9399 -7.9336 -7.9336 -4.0339 -4.0339 -3.9334 -3.9334 -3.9127 -3.9127 -3.8105 -3.8105 -2.1567 -2.1567 -2.0534 -2.0534 -1.9704 -1.9704 -1.9112 -1.9112 -0.5451 -0.5451 -0.4364 -0.4364 -0.2182 -0.2182 -0.1103 -0.1103 0.0586 0.0586 0.1238 0.1238 0.3935 0.3935 0.6386 0.6386 0.8594 0.8594 1.0117 1.0117 1.1283 1.1283 1.2112 1.2112 6.3485 6.3485 7.9539 7.9539 8.3552 8.3552 8.4911 8.4911 8.6447 8.6447 8.7957 8.7957 8.8786 8.8786 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 0.0000 0.0000 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 0.2500 0.2381 ( 30506 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2193 -20.2193 -20.2155 -20.2155 -20.1853 -20.1853 -20.1831 -20.1831 -11.5414 -11.5414 -11.4857 -11.4857 -11.3713 -11.3713 -11.2979 -11.2979 -8.0676 -8.0676 -8.0580 -8.0580 -7.9382 -7.9382 -7.9350 -7.9350 -3.9913 -3.9913 -3.9358 -3.9358 -3.9192 -3.9192 -3.8601 -3.8601 -2.1435 -2.1435 -2.0968 -2.0968 -1.9290 -1.9290 -1.9040 -1.9040 -0.3651 -0.3651 -0.2485 -0.2485 -0.2168 -0.2168 -0.0139 -0.0139 0.0850 0.0850 0.1865 0.1865 0.3154 0.3154 0.6292 0.6292 0.6889 0.6889 0.8129 0.8129 0.9644 0.9644 1.0057 1.0057 6.8568 6.8568 7.6689 7.6689 8.3603 8.3603 8.5481 8.5481 9.0215 9.0216 9.1868 9.1868 9.2961 9.2962 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 30498 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2154 -20.2154 -20.2082 -20.2082 -20.1925 -20.1925 -20.1860 -20.1860 -11.5312 -11.5312 -11.4760 -11.4760 -11.3821 -11.3821 -11.3329 -11.3329 -8.0125 -8.0125 -7.9924 -7.9924 -7.9875 -7.9875 -7.9772 -7.9772 -4.0306 -4.0306 -3.9480 -3.9480 -3.8950 -3.8950 -3.8421 -3.8421 -2.1556 -2.1556 -2.1050 -2.1050 -1.9686 -1.9686 -1.9162 -1.9162 -0.3758 -0.3758 -0.2158 -0.2158 -0.0734 -0.0734 -0.0667 -0.0667 0.0478 0.0478 0.2188 0.2188 0.4598 0.4598 0.4599 0.4599 0.6640 0.6640 0.6749 0.6749 1.0687 1.0687 1.1530 1.1530 7.2236 7.2236 7.7865 7.7865 7.9703 7.9703 8.3228 8.3228 9.2390 9.2391 9.4419 9.4419 9.4459 9.4460 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 0.0000 0.0000 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 = 0.0000-0.5000 0.2381 ( 30504 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2167 -20.2167 -20.2138 -20.2138 -20.1870 -20.1870 -20.1845 -20.1845 -11.4952 -11.4952 -11.4415 -11.4415 -11.4205 -11.4205 -11.3698 -11.3698 -8.0042 -8.0042 -7.9913 -7.9913 -7.9889 -7.9889 -7.9818 -7.9818 -3.9985 -3.9985 -3.9334 -3.9334 -3.9208 -3.9208 -3.8706 -3.8706 -2.1553 -2.1553 -2.1359 -2.1359 -1.9286 -1.9286 -1.9094 -1.9094 -0.1959 -0.1959 -0.0961 -0.0961 -0.0162 -0.0162 0.0267 0.0267 0.1524 0.1524 0.2931 0.2931 0.4324 0.4324 0.4448 0.4448 0.5593 0.5593 0.5909 0.5909 0.7655 0.7655 0.7913 0.7913 7.7562 7.7562 8.1070 8.1070 8.1664 8.1664 8.4374 8.4374 9.3978 9.3979 9.5886 9.5886 9.6034 9.6035 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 0.0000 0.0000 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 0.0021-0.0000 ( 30527 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2188 -20.2188 -20.2100 -20.2100 -20.1900 -20.1900 -20.1845 -20.1845 -11.5686 -11.5686 -11.4572 -11.4572 -11.4068 -11.4068 -11.2601 -11.2601 -8.0725 -8.0725 -8.0539 -8.0539 -7.9399 -7.9399 -7.9336 -7.9336 -4.0339 -4.0339 -3.9334 -3.9334 -3.9127 -3.9127 -3.8105 -3.8105 -2.1567 -2.1567 -2.0534 -2.0534 -1.9704 -1.9704 -1.9112 -1.9112 -0.5451 -0.5451 -0.4364 -0.4364 -0.2182 -0.2182 -0.1103 -0.1103 0.0586 0.0586 0.1238 0.1238 0.3935 0.3935 0.6386 0.6386 0.8594 0.8594 1.0117 1.0117 1.1283 1.1283 1.2112 1.2112 6.3485 6.3485 7.9539 7.9539 8.3552 8.3552 8.4911 8.4911 8.6447 8.6447 8.7957 8.7957 8.8786 8.8786 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 0.0000 0.0000 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 0.0021 0.2381 ( 30506 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2193 -20.2193 -20.2155 -20.2155 -20.1853 -20.1853 -20.1831 -20.1831 -11.5414 -11.5414 -11.4857 -11.4857 -11.3713 -11.3713 -11.2979 -11.2979 -8.0676 -8.0676 -8.0580 -8.0580 -7.9382 -7.9382 -7.9350 -7.9350 -3.9913 -3.9913 -3.9358 -3.9358 -3.9192 -3.9192 -3.8601 -3.8601 -2.1435 -2.1435 -2.0968 -2.0968 -1.9290 -1.9290 -1.9040 -1.9040 -0.3651 -0.3651 -0.2485 -0.2485 -0.2168 -0.2168 -0.0139 -0.0139 0.0850 0.0850 0.1865 0.1865 0.3154 0.3154 0.6292 0.6292 0.6889 0.6889 0.8129 0.8129 0.9644 0.9644 1.0057 1.0057 6.8568 6.8568 7.6689 7.6689 8.3603 8.3603 8.5481 8.5481 9.0215 9.0216 9.1868 9.1868 9.2961 9.2961 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 0.0000 0.0000 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 0.2521-0.0000 ( 30508 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2208 -20.2208 -20.2127 -20.2127 -20.1870 -20.1870 -20.1814 -20.1814 -11.5425 -11.5425 -11.4670 -11.4670 -11.4237 -11.4237 -11.2878 -11.2878 -8.1081 -8.1081 -8.0469 -8.0469 -7.9137 -7.9137 -7.8881 -7.8881 -4.0695 -4.0695 -3.9365 -3.9365 -3.9305 -3.9305 -3.8008 -3.8008 -2.1888 -2.1888 -2.1408 -2.1408 -1.9939 -1.9939 -1.8741 -1.8741 -0.4205 -0.4205 -0.3676 -0.3676 -0.2525 -0.2525 -0.1199 -0.1199 0.0816 0.0816 0.3436 0.3436 0.4370 0.4370 0.5755 0.5755 0.7819 0.7819 1.0103 1.0103 1.1024 1.1024 1.1702 1.1702 6.8965 6.8965 7.7475 7.7475 8.1343 8.1343 8.1790 8.1790 8.4317 8.4317 8.6615 8.6615 8.7702 8.7702 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 0.0000 0.0000 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 0.2521 0.2381 ( 30507 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2211 -20.2211 -20.2175 -20.2175 -20.1828 -20.1828 -20.1805 -20.1805 -11.5135 -11.5135 -11.4541 -11.4541 -11.4241 -11.4241 -11.3345 -11.3345 -8.0905 -8.0905 -8.0600 -8.0600 -7.9076 -7.9076 -7.8948 -7.8948 -4.0183 -4.0183 -3.9465 -3.9465 -3.9265 -3.9265 -3.8621 -3.8621 -2.1776 -2.1776 -2.1337 -2.1337 -1.9536 -1.9536 -1.8863 -1.8863 -0.3671 -0.3671 -0.3420 -0.3420 -0.1108 -0.1108 0.0456 0.0456 0.0913 0.0913 0.3389 0.3389 0.4432 0.4432 0.5577 0.5577 0.6853 0.6853 0.7822 0.7822 0.9644 0.9644 0.9962 0.9962 7.1434 7.1434 7.4793 7.4793 8.4372 8.4372 8.5571 8.5571 8.7485 8.7485 8.8765 8.8765 8.9113 8.9113 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 0.0000 0.0000 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 = 0.2500-0.4979 0.0000 ( 30506 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2134 -20.2134 -20.2064 -20.2064 -20.1935 -20.1935 -20.1874 -20.1874 -11.5492 -11.5492 -11.4874 -11.4874 -11.3712 -11.3712 -11.3363 -11.3363 -8.0995 -8.0995 -7.9904 -7.9904 -7.9314 -7.9314 -7.9089 -7.9089 -4.0563 -4.0563 -3.9622 -3.9622 -3.9192 -3.9192 -3.8299 -3.8299 -2.1698 -2.1698 -2.1521 -2.1521 -2.0001 -2.0001 -1.8864 -1.8864 -0.5072 -0.5072 -0.3964 -0.3964 -0.3510 -0.3510 -0.0274 -0.0274 0.0392 0.0392 0.3238 0.3238 0.5870 0.5870 0.7252 0.7252 0.8867 0.8867 1.0151 1.0151 1.0753 1.0753 1.1567 1.1567 7.2347 7.2347 7.4412 7.4412 7.9708 7.9708 8.0261 8.0261 8.4842 8.4842 9.0133 9.0133 9.2587 9.2587 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 0.0000 0.0000 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 = 0.2500-0.4979 0.2381 ( 30500 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2150 -20.2150 -20.2125 -20.2125 -20.1877 -20.1877 -20.1855 -20.1855 -11.5055 -11.5055 -11.4520 -11.4520 -11.4160 -11.4160 -11.3770 -11.3770 -8.0697 -8.0697 -8.0152 -8.0152 -7.9257 -7.9257 -7.9142 -7.9142 -4.0096 -4.0096 -3.9429 -3.9429 -3.9337 -3.9337 -3.8819 -3.8819 -2.1897 -2.1897 -2.1583 -2.1583 -1.9592 -1.9592 -1.9014 -1.9014 -0.3914 -0.3914 -0.2781 -0.2781 -0.2208 -0.2208 -0.0437 -0.0437 0.0904 0.0904 0.3563 0.3563 0.5411 0.5411 0.5984 0.5984 0.7660 0.7660 0.8529 0.8529 0.9885 0.9885 1.0394 1.0394 7.5203 7.5203 7.8781 7.8781 8.0650 8.0650 8.2441 8.2441 8.5553 8.5553 8.9221 8.9221 9.1056 9.1056 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 0.0000 0.0000 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 = 0.2500-0.2479 0.0000 ( 30497 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2083 -20.2083 -20.2004 -20.2004 -20.1996 -20.1996 -20.1938 -20.1938 -11.5789 -11.5789 -11.4301 -11.4301 -11.4248 -11.4248 -11.2825 -11.2825 -8.0252 -8.0252 -8.0125 -8.0125 -7.9745 -7.9745 -7.9608 -7.9608 -3.9914 -3.9914 -3.9902 -3.9902 -3.8735 -3.8735 -3.8630 -3.8630 -2.1505 -2.1505 -2.0917 -2.0917 -1.9901 -1.9901 -1.9090 -1.9090 -0.5125 -0.5125 -0.4462 -0.4462 -0.2154 -0.2154 -0.1309 -0.1309 0.1476 0.1476 0.1764 0.1764 0.3518 0.3518 0.4482 0.4482 0.9427 0.9427 1.1221 1.1221 1.1918 1.1918 1.2518 1.2518 6.6053 6.6053 7.5666 7.5666 8.3721 8.3721 8.5150 8.5150 8.5802 8.5802 8.6024 8.6024 9.2846 9.2846 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 0.0000 0.0000 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 = 0.2500-0.2479 0.2381 ( 30504 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2117 -20.2117 -20.2099 -20.2099 -20.1906 -20.1906 -20.1898 -20.1898 -11.5430 -11.5430 -11.4687 -11.4687 -11.3902 -11.3902 -11.3191 -11.3191 -8.0106 -8.0106 -8.0002 -8.0002 -7.9861 -7.9861 -7.9736 -7.9736 -3.9658 -3.9658 -3.9587 -3.9587 -3.9053 -3.9053 -3.8916 -3.8916 -2.1508 -2.1508 -2.1288 -2.1288 -1.9396 -1.9396 -1.9094 -1.9094 -0.3722 -0.3722 -0.2566 -0.2566 -0.2093 -0.2093 -0.0773 -0.0773 0.1325 0.1325 0.2485 0.2485 0.2926 0.2926 0.4919 0.4919 0.6173 0.6173 0.8514 0.8514 1.1695 1.1695 1.1882 1.1882 7.1167 7.1167 7.8335 7.8335 7.8907 7.8907 8.4073 8.4073 9.0883 9.0883 9.1125 9.1125 9.4609 9.4609 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 0.0000 0.0000 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 =-0.5000-0.0042 0.0000 ( 30498 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2154 -20.2154 -20.2082 -20.2082 -20.1925 -20.1925 -20.1860 -20.1860 -11.5312 -11.5312 -11.4760 -11.4760 -11.3821 -11.3821 -11.3329 -11.3329 -8.0125 -8.0125 -7.9924 -7.9924 -7.9875 -7.9875 -7.9772 -7.9772 -4.0306 -4.0306 -3.9480 -3.9480 -3.8950 -3.8950 -3.8421 -3.8421 -2.1556 -2.1556 -2.1050 -2.1050 -1.9686 -1.9686 -1.9162 -1.9162 -0.3758 -0.3758 -0.2158 -0.2158 -0.0734 -0.0734 -0.0667 -0.0667 0.0478 0.0478 0.2188 0.2188 0.4598 0.4598 0.4599 0.4599 0.6640 0.6640 0.6749 0.6749 1.0687 1.0687 1.1530 1.1530 7.2236 7.2236 7.7865 7.7865 7.9703 7.9703 8.3228 8.3228 9.2390 9.2391 9.4419 9.4419 9.4459 9.4459 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 0.0000 0.0000 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 =-0.5000-0.0042 0.2381 ( 30504 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2167 -20.2167 -20.2138 -20.2138 -20.1870 -20.1870 -20.1845 -20.1845 -11.4952 -11.4952 -11.4415 -11.4415 -11.4205 -11.4205 -11.3698 -11.3698 -8.0042 -8.0042 -7.9913 -7.9913 -7.9889 -7.9889 -7.9818 -7.9818 -3.9985 -3.9985 -3.9334 -3.9334 -3.9208 -3.9208 -3.8706 -3.8706 -2.1553 -2.1553 -2.1359 -2.1359 -1.9286 -1.9286 -1.9094 -1.9094 -0.1959 -0.1959 -0.0961 -0.0961 -0.0162 -0.0162 0.0267 0.0267 0.1524 0.1524 0.2931 0.2931 0.4324 0.4324 0.4448 0.4448 0.5593 0.5593 0.5909 0.5909 0.7655 0.7655 0.7913 0.7913 7.7562 7.7562 8.1070 8.1070 8.1664 8.1664 8.4374 8.4374 9.3978 9.3978 9.5886 9.5887 9.6034 9.6034 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 0.0000 0.0000 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 =-0.5000 0.2458 0.0000 ( 30506 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2134 -20.2134 -20.2064 -20.2064 -20.1935 -20.1935 -20.1874 -20.1874 -11.5492 -11.5492 -11.4874 -11.4874 -11.3712 -11.3712 -11.3363 -11.3363 -8.0995 -8.0995 -7.9904 -7.9904 -7.9314 -7.9314 -7.9089 -7.9089 -4.0563 -4.0563 -3.9622 -3.9622 -3.9192 -3.9192 -3.8299 -3.8299 -2.1698 -2.1698 -2.1521 -2.1521 -2.0001 -2.0001 -1.8864 -1.8864 -0.5072 -0.5072 -0.3964 -0.3964 -0.3510 -0.3510 -0.0274 -0.0274 0.0392 0.0392 0.3238 0.3238 0.5870 0.5870 0.7252 0.7252 0.8867 0.8867 1.0151 1.0151 1.0753 1.0753 1.1567 1.1567 7.2347 7.2347 7.4412 7.4412 7.9708 7.9708 8.0261 8.0261 8.4842 8.4842 9.0133 9.0133 9.2587 9.2587 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 0.0000 0.0000 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 =-0.5000 0.2458 0.2381 ( 30500 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2150 -20.2150 -20.2125 -20.2125 -20.1877 -20.1877 -20.1855 -20.1855 -11.5055 -11.5055 -11.4520 -11.4520 -11.4160 -11.4160 -11.3770 -11.3770 -8.0697 -8.0697 -8.0152 -8.0152 -7.9257 -7.9257 -7.9142 -7.9142 -4.0096 -4.0096 -3.9429 -3.9429 -3.9337 -3.9337 -3.8819 -3.8819 -2.1897 -2.1897 -2.1583 -2.1583 -1.9592 -1.9592 -1.9014 -1.9014 -0.3914 -0.3914 -0.2781 -0.2781 -0.2208 -0.2208 -0.0437 -0.0437 0.0904 0.0904 0.3563 0.3563 0.5411 0.5411 0.5984 0.5984 0.7660 0.7660 0.8529 0.8529 0.9885 0.9885 1.0394 1.0394 7.5203 7.5203 7.8781 7.8781 8.0650 8.0650 8.2441 8.2441 8.5553 8.5553 8.9221 8.9221 9.1056 9.1056 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 0.0000 0.0000 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 =-0.5000-0.5042 0.0000 ( 30532 PWs) bands (ev): -42.6310 -42.6310 -42.6304 -42.6304 -42.6138 -42.6138 -42.6135 -42.6135 -20.2111 -20.2111 -20.2044 -20.2044 -20.1949 -20.1949 -20.1891 -20.1891 -11.5663 -11.5663 -11.4989 -11.4989 -11.3519 -11.3519 -11.3487 -11.3487 -8.1424 -8.1424 -7.9787 -7.9787 -7.8954 -7.8954 -7.8745 -7.8745 -4.0838 -4.0838 -3.9772 -3.9772 -3.9381 -3.9381 -3.8230 -3.8230 -2.1997 -2.1997 -2.1326 -2.1326 -2.0256 -2.0256 -1.8751 -1.8751 -0.7712 -0.7712 -0.6432 -0.6432 -0.3041 -0.3041 0.0368 0.0368 0.0918 0.0918 0.3743 0.3743 0.7100 0.7100 0.8828 0.8828 1.0466 1.0466 1.0826 1.0826 1.2409 1.2409 1.2955 1.2955 6.7872 6.7872 7.6218 7.6218 7.6915 7.6915 7.8968 7.8968 8.1611 8.1611 8.3964 8.3964 9.3919 9.4990 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 0.0000 0.0000 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 =-0.5000-0.5042 0.2381 ( 30478 PWs) bands (ev): -42.6308 -42.6308 -42.6306 -42.6306 -42.6137 -42.6137 -42.6136 -42.6136 -20.2132 -20.2132 -20.2110 -20.2110 -20.1885 -20.1885 -20.1867 -20.1867 -11.5156 -11.5156 -11.4625 -11.4625 -11.4086 -11.4086 -11.3874 -11.3874 -8.0982 -8.0982 -8.0169 -8.0169 -7.8895 -7.8895 -7.8788 -7.8788 -4.0241 -4.0241 -3.9578 -3.9578 -3.9363 -3.9363 -3.8941 -3.8941 -2.2253 -2.2253 -2.1823 -2.1823 -1.9751 -1.9751 -1.9083 -1.9083 -0.5820 -0.5820 -0.4272 -0.4272 -0.2716 -0.2716 -0.0353 -0.0353 0.0794 0.0794 0.4115 0.4115 0.5900 0.5900 0.6706 0.6706 0.9538 0.9538 0.9989 0.9989 1.2070 1.2070 1.2714 1.2714 7.2276 7.2276 7.7805 7.7805 7.9951 7.9951 8.0750 8.0750 8.2219 8.2219 8.3260 8.3260 8.6279 8.6279 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 0.0000 0.0000 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 3.0946 ev ! total energy = -318.81775410 Ry Harris-Foulkes estimate = -318.81775410 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.93895020 Ry hartree contribution = 90.25050236 Ry xc contribution = -86.01446540 Ry ewald contribution = -185.11484086 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file LiH2BrO.save init_run : 5.20s CPU 5.33s WALL ( 1 calls) electrons : 164.03s CPU 165.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.79s CPU 4.86s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 144.07s CPU 145.16s WALL ( 12 calls) sum_band : 19.39s CPU 19.56s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.11s WALL ( 13 calls) newd : 0.32s CPU 0.33s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.41s WALL ( 500 calls) cegterg : 139.13s CPU 140.11s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.29s WALL ( 240 calls) addusdens : 0.28s CPU 0.28s WALL ( 12 calls) Called by *egterg: h_psi : 98.94s CPU 99.96s WALL ( 1150 calls) s_psi : 3.18s CPU 3.14s WALL ( 1150 calls) g_psi : 0.17s CPU 0.19s WALL ( 890 calls) cdiaghg : 22.49s CPU 22.59s WALL ( 1130 calls) cegterg:over : 6.57s CPU 6.54s WALL ( 890 calls) cegterg:upda : 5.88s CPU 5.87s WALL ( 890 calls) cegterg:last : 1.87s CPU 1.85s WALL ( 240 calls) cdiaghg:chol : 0.93s CPU 0.95s WALL ( 1130 calls) cdiaghg:inve : 0.57s CPU 0.64s WALL ( 1130 calls) cdiaghg:para : 1.28s CPU 1.42s WALL ( 2260 calls) Called by h_psi: h_psi:vloc : 91.22s CPU 92.26s WALL ( 1150 calls) h_psi:vnl : 7.46s CPU 7.39s WALL ( 1150 calls) add_vuspsi : 3.15s CPU 3.20s WALL ( 1150 calls) General routines calbec : 5.78s CPU 5.61s WALL ( 1390 calls) fft : 0.18s CPU 0.21s WALL ( 243 calls) fftw : 103.77s CPU 104.86s WALL ( 273032 calls) Parallel routines fft_scatter : 58.12s CPU 59.35s WALL ( 273275 calls) PWSCF : 2m59.91s CPU 3m 4.50s WALL This run was terminated on: 4:27:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=