Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:37:13 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 24 7 4721 1240 191 Max 60 25 11 4738 1268 199 Sum 1915 793 235 151313 40157 6239 bravais-lattice index = 14 lattice parameter (alat) = 8.1636 a.u. unit-cell volume = 1055.7716 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.163616 celldm(2)= 1.000000 celldm(3)= 2.240741 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.240741 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.446281 ) PseudoPot. # 1 for Hg read from file: /home/autes/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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) 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 ) ( -0.7469136 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7469136 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7469136 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7469136 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1487603), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1487603), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1487603), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1487603), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1487603), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1487603), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1487603), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1487603), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1487603), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1487603), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1487603), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1487603), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1487603), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1487603), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1487603), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 151313 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 40157 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 326, 64) NL pseudopotentials 0.36 Mb ( 163, 144) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4738) G-vector shells 0.02 Mb ( 2054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 326, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.28 Mb ( 144, 2, 64) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 53.99954, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 71.5 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.3 secs total energy = -361.52356704 Ry Harris-Foulkes estimate = -361.61577285 Ry estimated scf accuracy < 0.22300951 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.4 secs total energy = -361.54022953 Ry Harris-Foulkes estimate = -361.54873749 Ry estimated scf accuracy < 0.02548870 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 4.5 total cpu time spent up to now is 29.2 secs total energy = -361.54610872 Ry Harris-Foulkes estimate = -361.54760020 Ry estimated scf accuracy < 0.00589674 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 35.0 secs total energy = -361.54672348 Ry Harris-Foulkes estimate = -361.54713186 Ry estimated scf accuracy < 0.00171803 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 2.4 total cpu time spent up to now is 39.8 secs total energy = -361.54686462 Ry Harris-Foulkes estimate = -361.54688970 Ry estimated scf accuracy < 0.00005021 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 4.1 total cpu time spent up to now is 49.1 secs total energy = -361.54694454 Ry Harris-Foulkes estimate = -361.54694939 Ry estimated scf accuracy < 0.00001680 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -361.54694420 Ry Harris-Foulkes estimate = -361.54694753 Ry estimated scf accuracy < 0.00000772 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.6 total cpu time spent up to now is 59.9 secs total energy = -361.54694547 Ry Harris-Foulkes estimate = -361.54694548 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 68.7 secs total energy = -361.54694570 Ry Harris-Foulkes estimate = -361.54694584 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 1.9 total cpu time spent up to now is 73.4 secs total energy = -361.54694576 Ry Harris-Foulkes estimate = -361.54694573 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs total energy = -361.54694580 Ry Harris-Foulkes estimate = -361.54694578 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 86.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5073 PWs) bands (ev): -6.2233 -6.2233 -5.4232 -5.4232 -5.4137 -5.4137 -0.6700 -0.6700 -0.6312 -0.6312 -0.3888 -0.3888 -0.1786 -0.1786 -0.0994 -0.0994 -0.0786 -0.0786 0.6985 0.6985 0.7920 0.7920 1.2726 1.2726 1.3441 1.3441 1.4556 1.4556 1.5024 1.5024 1.7319 1.7319 1.7833 1.7833 1.8379 1.8379 2.9469 2.9469 3.0296 3.0296 5.3157 5.3157 5.5089 5.5089 5.8399 5.8399 5.9878 5.9878 7.0361 7.0361 7.1574 7.1574 7.2636 7.2636 7.9759 7.9759 9.9578 9.9578 9.9602 9.9602 11.3827 11.3827 11.4295 11.4295 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 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 0.1488 ( 5060 PWs) bands (ev): -6.1180 -6.1141 -5.8225 -5.8148 -5.1042 -5.0992 -0.8673 -0.8367 -0.5027 -0.4871 -0.4306 -0.4001 -0.1794 -0.1419 -0.1394 -0.1038 -0.0715 -0.0656 0.4901 0.5087 0.9711 1.1534 1.1698 1.3118 1.3617 1.3755 1.4221 1.4226 1.4944 1.5303 1.7207 1.7490 1.7842 1.8093 1.8247 1.8289 2.7958 2.8386 3.5036 3.5410 4.4597 4.4751 5.7242 5.7899 5.8619 5.9135 5.9491 5.9731 7.0643 7.0878 7.1912 7.2386 7.2843 7.3134 8.4572 8.4818 9.4113 9.4310 9.7924 9.8010 11.1676 11.2136 12.1532 12.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5039 PWs) bands (ev): -6.1537 -6.1523 -5.4127 -5.4094 -5.3927 -5.3896 -0.6682 -0.6643 -0.6420 -0.6191 -0.3752 -0.3239 -0.1700 -0.1630 -0.1031 -0.0977 -0.0735 -0.0638 0.6989 0.7108 0.7939 0.8433 1.2683 1.3276 1.3501 1.3798 1.4400 1.4692 1.5197 1.5308 1.7209 1.7237 1.7826 1.8037 1.8366 1.8550 2.9624 2.9760 3.0782 3.0865 4.5563 4.5650 5.0958 5.1780 5.8189 5.8754 6.1692 6.2178 6.6500 6.6995 6.9366 6.9527 7.1604 7.2000 8.2792 8.2909 10.1727 10.2203 10.3526 10.3797 10.9028 11.0129 11.2070 11.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1488 ( 5052 PWs) bands (ev): -6.0527 -6.0484 -5.7782 -5.7706 -5.1141 -5.1089 -0.8500 -0.8276 -0.4831 -0.4784 -0.4011 -0.3575 -0.1696 -0.1498 -0.1242 -0.0923 -0.0742 -0.0554 0.5297 0.5619 0.9599 1.1392 1.2002 1.3290 1.3626 1.4020 1.4242 1.4507 1.5067 1.5379 1.7166 1.7439 1.7707 1.8105 1.8407 1.8503 2.8356 2.8782 3.4383 3.4790 4.0908 4.1199 5.3106 5.4179 5.6992 5.7985 6.1263 6.1832 6.6986 6.7172 6.9313 6.9498 7.0387 7.1215 8.7775 8.8166 9.6065 9.6481 10.3509 10.4168 10.8091 10.8175 11.7837 11.9992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5009 PWs) bands (ev): -5.9702 -5.9673 -5.3997 -5.3948 -5.3295 -5.3242 -0.6554 -0.6478 -0.6343 -0.5982 -0.2995 -0.2407 -0.1546 -0.1296 -0.0894 -0.0837 -0.0483 -0.0188 0.6869 0.7211 0.8373 0.9109 1.3246 1.3785 1.4103 1.4268 1.4382 1.5013 1.5704 1.5826 1.7122 1.7153 1.7802 1.8393 1.8593 1.8977 2.8664 2.9112 3.1795 3.2035 3.6817 3.6932 4.7786 4.8381 5.4745 5.5272 5.6576 5.7015 5.9701 6.0529 6.6348 6.6644 6.9747 7.0146 9.0037 9.0528 9.8421 9.8936 10.2758 10.3076 10.6693 10.7457 12.0126 12.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1488 ( 5044 PWs) bands (ev): -5.8799 -5.8745 -5.6741 -5.6667 -5.1384 -5.1330 -0.8141 -0.8063 -0.4552 -0.4396 -0.3281 -0.2718 -0.1547 -0.1264 -0.1021 -0.0731 -0.0541 -0.0239 0.6011 0.6408 0.9572 1.1575 1.2069 1.3626 1.3862 1.4392 1.4671 1.5085 1.5433 1.5863 1.7151 1.7339 1.7716 1.8236 1.8690 1.9024 2.9492 2.9800 3.0621 3.1214 3.6272 3.6546 4.7683 4.8366 5.3460 5.5166 5.6622 5.8131 6.3221 6.3830 6.5862 6.6202 6.6988 6.7843 9.2082 9.2274 9.6529 9.6731 10.0011 10.0799 10.8841 10.9271 12.0005 12.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5035 PWs) bands (ev): -5.7520 -5.7480 -5.4074 -5.4023 -5.2628 -5.2590 -0.6367 -0.6316 -0.5919 -0.5695 -0.2585 -0.2212 -0.1470 -0.1140 -0.0746 -0.0709 0.0625 0.0865 0.6718 0.6961 0.8666 0.9302 1.3487 1.3957 1.4236 1.4428 1.5215 1.5601 1.6019 1.6150 1.7331 1.7652 1.8607 1.8968 1.9236 1.9626 2.6330 2.6988 2.8586 2.9329 3.5407 3.5666 4.5017 4.5468 4.8025 4.8659 5.3385 5.3553 5.8361 5.9029 6.4068 6.4440 6.6413 6.6651 8.9176 8.9455 9.5667 9.6706 9.9161 9.9361 10.4635 10.5037 12.2537 12.4784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1488 ( 5025 PWs) bands (ev): -5.6841 -5.6791 -5.5602 -5.5554 -5.1754 -5.1707 -0.7874 -0.7821 -0.4171 -0.4102 -0.2791 -0.2353 -0.1304 -0.0822 -0.0504 -0.0289 -0.0061 0.0294 0.5999 0.6751 0.9530 1.1691 1.2251 1.3867 1.4121 1.4336 1.5331 1.5821 1.6200 1.6489 1.7214 1.7402 1.8008 1.8462 1.8972 1.9415 2.5813 2.6277 2.9448 2.9524 3.5616 3.6063 4.4222 4.4420 5.0717 5.1585 5.3722 5.4730 5.6099 5.6445 6.2921 6.3543 6.5639 6.6527 8.9966 9.0312 9.5468 9.5645 10.1136 10.2182 10.6299 10.6362 11.8178 12.2066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5006 PWs) bands (ev): -5.6332 -5.6332 -5.4286 -5.4286 -5.2340 -5.2340 -0.6239 -0.6239 -0.5593 -0.5593 -0.2424 -0.2424 -0.1280 -0.1280 -0.0735 -0.0735 0.1425 0.1425 0.6721 0.6721 0.8897 0.8897 1.3478 1.3478 1.4383 1.4383 1.5576 1.5576 1.6127 1.6127 1.7621 1.7621 1.8974 1.8974 2.1494 2.1494 2.5762 2.5762 2.6914 2.6914 3.4237 3.4237 4.3502 4.3502 4.6940 4.6940 5.2115 5.2115 5.9833 5.9833 6.3499 6.3499 6.4738 6.4738 8.6350 8.6350 9.4999 9.4999 9.7749 9.7749 10.3503 10.3503 12.4293 12.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1488 ( 5002 PWs) bands (ev): -5.6209 -5.6206 -5.4574 -5.4564 -5.2174 -5.2166 -0.7808 -0.7724 -0.3957 -0.3908 -0.2832 -0.2406 -0.1112 -0.0840 -0.0502 -0.0289 0.0670 0.1043 0.5858 0.6537 0.9555 1.1746 1.2149 1.3776 1.4150 1.4253 1.5758 1.5910 1.6384 1.6621 1.7672 1.7865 1.8488 1.8917 1.9538 1.9791 2.4996 2.5051 2.7506 2.7715 3.6154 3.6592 4.0540 4.0658 5.1163 5.2266 5.2632 5.3656 5.4047 5.4710 6.2500 6.3061 6.4918 6.5474 8.7946 8.8504 9.2543 9.2806 10.1242 10.2118 10.4878 10.5938 11.8117 12.2329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5027 PWs) bands (ev): -6.0267 -6.0242 -5.3954 -5.3933 -5.3538 -5.3492 -0.6563 -0.6544 -0.6435 -0.6026 -0.3193 -0.2552 -0.1558 -0.1360 -0.1036 -0.0926 -0.0553 -0.0394 0.7010 0.7212 0.8254 0.8906 1.2955 1.3798 1.3812 1.4126 1.4341 1.4885 1.5546 1.5734 1.7084 1.7200 1.7935 1.8078 1.8556 1.8894 2.9348 2.9442 3.1764 3.1884 3.8705 3.8760 4.8042 4.8592 5.6871 5.7212 5.7893 5.8287 6.3156 6.3256 6.3949 6.4039 7.1389 7.1425 8.9916 9.0225 9.9765 10.0068 10.2103 10.2353 11.2051 11.2405 11.6771 11.7054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1488 ( 5042 PWs) bands (ev): -5.9384 -5.9340 -5.6941 -5.6866 -5.1365 -5.1305 -0.8243 -0.8114 -0.4635 -0.4479 -0.3499 -0.2947 -0.1598 -0.1359 -0.1021 -0.0792 -0.0655 -0.0344 0.5909 0.6353 0.9571 1.1264 1.2384 1.3362 1.3900 1.4264 1.4437 1.4758 1.5401 1.5681 1.7139 1.7394 1.7807 1.8054 1.8625 1.8923 2.8978 2.9533 3.2355 3.2861 3.6148 3.6644 5.0860 5.1492 5.4079 5.4925 5.9416 5.9649 6.2212 6.2898 6.6104 6.6438 6.8790 6.9306 9.1691 9.2414 9.6145 9.6725 10.4104 10.4556 11.1684 11.2302 11.5215 11.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5039 PWs) bands (ev): -5.8237 -5.8201 -5.3843 -5.3804 -5.2987 -5.2926 -0.6465 -0.6350 -0.6155 -0.5752 -0.2484 -0.2035 -0.1477 -0.1016 -0.0902 -0.0551 -0.0082 0.0260 0.6878 0.7263 0.8650 0.9291 1.3504 1.4035 1.4160 1.4290 1.4790 1.5302 1.6210 1.6351 1.7165 1.7360 1.8150 1.8527 1.8841 1.9381 2.7689 2.8162 3.0512 3.1061 3.4453 3.4604 4.5584 4.5770 5.0886 5.1301 5.4957 5.6051 5.7315 5.7742 6.0634 6.0910 6.8642 6.9107 9.2796 9.3054 9.8109 9.8440 10.1443 10.1944 10.9669 11.1059 11.6795 11.9863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1488 ( 5038 PWs) bands (ev): -5.7502 -5.7448 -5.5868 -5.5800 -5.1672 -5.1613 -0.7940 -0.7894 -0.4294 -0.4078 -0.2761 -0.2454 -0.1495 -0.1022 -0.0696 -0.0483 -0.0315 0.0154 0.6207 0.6862 0.9603 1.1626 1.2308 1.3602 1.4153 1.4420 1.4943 1.5248 1.5925 1.6279 1.7305 1.7518 1.7950 1.8253 1.9091 1.9562 2.7981 2.8427 3.0435 3.0922 3.3524 3.3584 4.5230 4.5507 5.0400 5.0920 5.6187 5.6590 5.7938 5.8516 6.2530 6.2735 6.6697 6.7180 9.1645 9.2088 9.8617 9.9519 10.0204 10.1086 11.0078 11.0685 11.7768 11.9022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5030 PWs) bands (ev): -5.6443 -5.6414 -5.4026 -5.3987 -5.2569 -5.2527 -0.6339 -0.6181 -0.5834 -0.5544 -0.2180 -0.1931 -0.1446 -0.1100 -0.0795 -0.0386 0.0931 0.1103 0.6723 0.7131 0.8821 0.9170 1.3532 1.3842 1.4264 1.4432 1.5526 1.5996 1.6044 1.6415 1.7509 1.7749 1.8671 1.8957 2.0285 2.0592 2.6250 2.6669 2.7666 2.8115 3.4753 3.4969 3.9754 3.9981 4.7343 4.7507 5.4826 5.5419 5.8183 5.8580 5.9825 6.0439 6.3935 6.4607 8.8379 8.8845 9.6058 9.6561 10.1019 10.1122 10.8368 10.9584 11.7500 11.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1488 ( 4996 PWs) bands (ev): -5.6039 -5.6016 -5.4887 -5.4857 -5.2086 -5.2045 -0.7776 -0.7731 -0.3969 -0.3805 -0.2545 -0.2275 -0.1212 -0.0926 -0.0270 -0.0057 0.0325 0.0473 0.6032 0.6905 0.9502 1.1760 1.2433 1.3830 1.4259 1.4457 1.5203 1.5781 1.6473 1.6594 1.7564 1.7872 1.8190 1.8870 1.9142 1.9485 2.5541 2.5978 2.8561 2.8967 3.4676 3.5022 4.3268 4.3483 4.8594 4.8860 5.0271 5.0957 5.4181 5.4557 6.1838 6.2089 6.5282 6.5766 9.0195 9.0483 9.5936 9.6457 10.3284 10.3855 10.7590 10.7837 11.8771 12.0487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5031 PWs) bands (ev): -5.6531 -5.6498 -5.3631 -5.3596 -5.2919 -5.2842 -0.6394 -0.6130 -0.6028 -0.5542 -0.1867 -0.1521 -0.1378 -0.1068 -0.0438 -0.0139 0.0309 0.0483 0.6843 0.7452 0.8982 0.9239 1.3869 1.3871 1.4210 1.4647 1.5223 1.5867 1.6379 1.6806 1.7545 1.7732 1.8722 1.8822 1.9289 1.9685 2.7630 2.8126 2.8622 2.9133 3.1955 3.2310 4.1413 4.1803 4.7687 4.7749 5.2151 5.2673 5.6477 5.6937 5.7918 5.8021 6.6819 6.7627 9.1667 9.2092 9.4077 9.4665 10.3568 10.3725 11.4986 11.5025 12.1753 12.2837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1488 ( 5021 PWs) bands (ev): -5.6108 -5.6069 -5.4793 -5.4734 -5.2167 -5.2106 -0.7784 -0.7723 -0.3915 -0.3657 -0.2231 -0.2073 -0.1310 -0.1202 -0.0537 -0.0304 0.0303 0.0551 0.6362 0.7119 0.9676 1.1629 1.2754 1.3755 1.4338 1.4464 1.5241 1.5574 1.6027 1.6299 1.7524 1.7725 1.8045 1.8593 1.9722 2.0061 2.7452 2.7884 2.8411 2.9148 3.3239 3.3700 4.2072 4.2701 4.5686 4.6272 5.1778 5.2334 5.4957 5.5399 5.9101 5.9665 6.6693 6.7545 9.1809 9.2591 9.7887 9.8160 10.0703 10.1090 11.4403 11.4953 11.8746 11.9869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5004 PWs) bands (ev): -5.5645 -5.5639 -5.3636 -5.3585 -5.2943 -5.2878 -0.6335 -0.6056 -0.5953 -0.5493 -0.1535 -0.1412 -0.1173 -0.0925 -0.0443 -0.0115 0.0567 0.0600 0.6811 0.7588 0.9018 0.9174 1.3777 1.3818 1.4645 1.4749 1.5653 1.6181 1.6281 1.6737 1.7941 1.8118 1.8498 1.8833 1.9632 1.9778 2.7763 2.7842 2.8753 2.9132 3.1958 3.2018 3.7605 3.7730 4.5423 4.5497 4.9587 4.9887 5.7579 5.7938 6.1786 6.2359 6.3788 6.3994 8.8961 8.9454 9.3388 9.4328 10.0970 10.1329 11.9142 11.9872 12.0508 12.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1488 ( 5020 PWs) bands (ev): -5.5372 -5.5354 -5.4368 -5.4344 -5.2441 -5.2416 -0.7704 -0.7678 -0.3689 -0.3550 -0.2000 -0.1883 -0.1147 -0.0960 -0.0371 -0.0085 0.0206 0.0463 0.6354 0.7184 0.9806 1.1559 1.3043 1.3741 1.4499 1.4628 1.5136 1.5823 1.6210 1.6395 1.7461 1.7850 1.8533 1.8763 1.9262 1.9397 2.6634 2.7188 2.9140 3.0121 3.2444 3.2879 4.1693 4.1812 4.5137 4.5527 5.0275 5.0721 5.3645 5.3791 5.5541 5.6097 6.6403 6.7260 9.3848 9.4448 9.5979 9.6714 10.2007 10.2714 11.5290 11.5993 11.9776 12.0944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1488 ( 5052 PWs) bands (ev): -6.0549 -6.0509 -5.7738 -5.7662 -5.1168 -5.1112 -0.8500 -0.8265 -0.4820 -0.4797 -0.3994 -0.3554 -0.1744 -0.1464 -0.1177 -0.0959 -0.0769 -0.0538 0.5310 0.5698 0.9588 1.1229 1.2243 1.3233 1.3659 1.3975 1.4104 1.4562 1.5024 1.5404 1.7147 1.7353 1.7860 1.8016 1.8389 1.8533 2.8209 2.8719 3.4068 3.4532 4.1174 4.1568 5.4487 5.5626 5.7502 5.8886 5.9487 6.0060 6.5148 6.5441 6.9368 6.9469 7.1815 7.2317 8.7687 8.8187 9.6880 9.7097 10.3738 10.3950 10.8303 10.8825 11.6655 11.8128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1488 ( 5044 PWs) bands (ev): -5.8961 -5.8926 -5.6433 -5.6360 -5.1546 -5.1476 -0.8160 -0.8049 -0.4527 -0.4370 -0.3310 -0.2787 -0.1637 -0.1238 -0.0787 -0.0719 -0.0615 -0.0120 0.6134 0.6628 0.9596 1.1066 1.2762 1.3496 1.3945 1.4300 1.4663 1.4933 1.5377 1.5818 1.7091 1.7446 1.7702 1.8265 1.8864 1.8903 2.8458 2.9272 3.0963 3.1608 3.5309 3.5586 4.9890 5.0820 5.4286 5.5129 5.6718 5.7364 6.0742 6.1288 6.6021 6.6179 6.9094 6.9763 8.8978 8.9926 9.6643 9.7056 10.3073 10.3292 10.8971 10.9403 11.8354 11.9476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1488 ( 5025 PWs) bands (ev): -5.7196 -5.7174 -5.4954 -5.4896 -5.2065 -5.1995 -0.7900 -0.7846 -0.4121 -0.3941 -0.2767 -0.2658 -0.1484 -0.1025 -0.0738 -0.0580 0.0412 0.0911 0.6108 0.6868 0.9497 1.1416 1.2684 1.3668 1.4111 1.4442 1.5280 1.5481 1.5959 1.6287 1.7382 1.7696 1.8363 1.8529 1.9645 2.0077 2.6031 2.6199 2.9648 2.9919 3.3765 3.3963 4.1166 4.1685 5.2851 5.3335 5.4193 5.4512 5.9602 6.0225 6.4237 6.4699 6.5347 6.5613 8.7302 8.8059 9.1553 9.1929 10.3163 10.3361 10.4729 10.5326 12.0457 12.2002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1488 ( 5038 PWs) bands (ev): -5.7674 -5.7637 -5.5553 -5.5484 -5.1824 -5.1752 -0.7956 -0.7898 -0.4259 -0.3997 -0.2860 -0.2538 -0.1535 -0.1218 -0.0711 -0.0596 -0.0034 0.0391 0.6306 0.6942 0.9625 1.1323 1.2713 1.3415 1.4196 1.4472 1.5134 1.5247 1.5679 1.6095 1.7328 1.7556 1.8159 1.8224 1.9275 1.9722 2.7859 2.8251 3.1005 3.1271 3.2333 3.2667 4.4975 4.5728 4.9627 5.0495 5.4655 5.5130 6.0913 6.1358 6.3316 6.3860 6.7176 6.7383 9.0524 9.1256 9.4226 9.4849 10.1387 10.1691 11.1628 11.2113 11.9743 12.1396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1488 ( 4996 PWs) bands (ev): -5.6263 -5.6242 -5.4485 -5.4448 -5.2274 -5.2228 -0.7796 -0.7732 -0.3907 -0.3727 -0.2551 -0.2314 -0.1338 -0.1039 -0.0575 -0.0397 0.0593 0.1011 0.6126 0.6881 0.9569 1.1588 1.2573 1.3669 1.4318 1.4397 1.5298 1.5782 1.6283 1.6383 1.7491 1.7688 1.8255 1.8666 2.0035 2.0383 2.5547 2.5999 2.8318 2.8896 3.5691 3.5942 3.9332 3.9643 4.8003 4.8240 5.1517 5.1998 5.7342 5.7528 6.1843 6.2108 6.5781 6.6323 8.9651 9.0146 9.3006 9.3592 10.1022 10.1421 10.8813 10.9430 12.0029 12.1947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6700 ev ! total energy = -361.54694581 Ry Harris-Foulkes estimate = -361.54694580 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.52252871 Ry hartree contribution = 66.57582743 Ry xc contribution = -115.25391495 Ry ewald contribution = -258.34632959 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file HgSe.save init_run : 2.37s CPU 2.85s WALL ( 1 calls) electrons : 74.79s CPU 81.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.99s WALL ( 1 calls) potinit : 0.09s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 62.07s CPU 67.93s WALL ( 13 calls) sum_band : 9.66s CPU 10.77s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.18s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.16s WALL ( 13 calls) newd : 2.94s CPU 2.94s WALL ( 13 calls) mix_rho : 0.10s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 675 calls) cegterg : 59.68s CPU 65.52s WALL ( 325 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.72s WALL ( 325 calls) addusdens : 1.36s CPU 1.36s WALL ( 13 calls) Called by *egterg: h_psi : 39.49s CPU 45.78s WALL ( 1290 calls) s_psi : 2.99s CPU 3.00s WALL ( 1290 calls) g_psi : 0.11s CPU 0.10s WALL ( 940 calls) cdiaghg : 12.32s CPU 12.20s WALL ( 1240 calls) cegterg:over : 2.34s CPU 2.13s WALL ( 940 calls) cegterg:upda : 0.60s CPU 0.85s WALL ( 940 calls) cegterg:last : 0.30s CPU 0.43s WALL ( 351 calls) Called by h_psi: h_psi:vloc : 35.65s CPU 41.83s WALL ( 1290 calls) h_psi:vnl : 3.81s CPU 3.89s WALL ( 1290 calls) add_vuspsi : 1.60s CPU 2.01s WALL ( 1290 calls) General routines calbec : 2.90s CPU 2.45s WALL ( 1615 calls) fft : 0.41s CPU 0.44s WALL ( 397 calls) ffts : 0.03s CPU 0.04s WALL ( 104 calls) fftw : 39.40s CPU 46.49s WALL ( 281880 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 23.75s CPU 30.03s WALL ( 282381 calls) PWSCF : 1m20.12s CPU 1m29.56s WALL This run was terminated on: 14:38:42 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=