Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:10:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 52 21 6 4070 1067 166 Max 54 22 7 4079 1100 177 Sum 1687 703 199 130393 34653 5447 bravais-lattice index = 14 lattice parameter (alat) = 7.6987 a.u. unit-cell volume = 911.3097 (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)= 7.698744 celldm(2)= 1.000000 celldm(3)= 2.306087 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 2.306087 ) 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 0.433635 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 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 ) ( -0.7686958 ) 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 ) ( 0.7686958 ) 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 ) ( -0.7686958 ) 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 ) ( 0.7686958 ) 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 0.1445450), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1445450), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1445450), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1445450), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1445450), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1445450), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1445450), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1445450), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1445450), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1445450), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1445450), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1445450), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1445450), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1445450), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1445450), 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: 130393 G-vectors FFT dimensions: ( 50, 50, 120) Smooth grid: 34653 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 282, 64) NL pseudopotentials 0.44 Mb ( 141, 204) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4071) G-vector shells 0.01 Mb ( 1872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 282, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 53.99966, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 3.7 total cpu time spent up to now is 18.4 secs total energy = -361.79946571 Ry Harris-Foulkes estimate = -361.95554093 Ry estimated scf accuracy < 0.36821273 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.5 secs total energy = -361.83045714 Ry Harris-Foulkes estimate = -361.84388295 Ry estimated scf accuracy < 0.03681591 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 4.9 total cpu time spent up to now is 32.2 secs total energy = -361.84103738 Ry Harris-Foulkes estimate = -361.84318024 Ry estimated scf accuracy < 0.00814916 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 37.9 secs total energy = -361.84192099 Ry Harris-Foulkes estimate = -361.84241703 Ry estimated scf accuracy < 0.00240107 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 2.6 total cpu time spent up to now is 42.9 secs total energy = -361.84204189 Ry Harris-Foulkes estimate = -361.84212663 Ry estimated scf accuracy < 0.00015434 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 4.0 total cpu time spent up to now is 52.2 secs total energy = -361.84218581 Ry Harris-Foulkes estimate = -361.84219765 Ry estimated scf accuracy < 0.00003701 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 57.3 secs total energy = -361.84218020 Ry Harris-Foulkes estimate = -361.84218979 Ry estimated scf accuracy < 0.00001716 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 3.6 total cpu time spent up to now is 64.2 secs total energy = -361.84218583 Ry Harris-Foulkes estimate = -361.84218571 Ry estimated scf accuracy < 0.00000100 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 72.2 secs total energy = -361.84218562 Ry Harris-Foulkes estimate = -361.84218652 Ry estimated scf accuracy < 0.00000166 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs total energy = -361.84218591 Ry Harris-Foulkes estimate = -361.84218587 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 4.0 total cpu time spent up to now is 86.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4297 PWs) bands (ev): -5.6794 -5.6794 -4.6413 -4.6413 -4.6313 -4.6313 -0.0541 -0.0541 -0.0419 -0.0419 0.3258 0.3258 0.5961 0.5961 0.7427 0.7427 0.7448 0.7448 1.2253 1.2253 1.3440 1.3440 2.0096 2.0096 2.0753 2.0753 2.1877 2.1877 2.2411 2.2411 2.5814 2.5814 2.6875 2.6875 2.7270 2.7270 3.7872 3.7872 3.8278 3.8278 5.9885 5.9885 6.4734 6.4734 6.4847 6.4847 6.6855 6.6855 7.6342 7.6342 8.0126 8.0126 8.0233 8.0233 9.6029 9.6029 11.3634 11.3634 11.3770 11.3770 12.9096 12.9096 13.0561 13.0561 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 0.1445 ( 4285 PWs) bands (ev): -5.5479 -5.5441 -5.1725 -5.1650 -4.1821 -4.1763 -0.4280 -0.4147 0.1477 0.2470 0.2512 0.3505 0.6112 0.6577 0.6820 0.7127 0.7641 0.7686 0.9759 1.0163 1.6116 1.8133 1.8540 2.0256 2.0943 2.1375 2.1551 2.1694 2.2364 2.2845 2.5925 2.6241 2.6400 2.6873 2.7217 2.7390 3.7356 3.7587 4.2270 4.2349 5.1994 5.2041 6.5103 6.5156 6.5521 6.5571 6.7058 6.7091 7.8499 7.9194 7.9198 7.9661 8.0655 8.0773 10.0319 10.0937 10.9209 10.9535 10.9864 11.0807 13.0259 13.0944 13.3859 13.5822 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 ( 4316 PWs) bands (ev): -5.5997 -5.5987 -4.6284 -4.6249 -4.6016 -4.5980 -0.0912 -0.0612 -0.0440 -0.0185 0.3638 0.4111 0.6101 0.6137 0.7333 0.7421 0.7569 0.7655 1.2287 1.2400 1.3339 1.4392 2.0280 2.0474 2.0765 2.1107 2.1706 2.2190 2.2595 2.2760 2.5713 2.5761 2.6571 2.7129 2.7361 2.7480 3.7899 3.8340 3.8767 3.9159 5.5000 5.5143 5.8165 5.8622 6.4419 6.4691 6.9925 7.0181 7.3827 7.4190 7.7067 7.7364 7.9080 7.9401 9.8580 9.8715 11.7233 11.7894 11.8148 11.8392 12.3482 12.4390 12.5778 12.7507 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 0.1445 ( 4314 PWs) bands (ev): -5.4748 -5.4710 -5.1149 -5.1073 -4.1977 -4.1916 -0.4070 -0.3966 0.1763 0.2447 0.3166 0.4000 0.6156 0.6552 0.7036 0.7249 0.7682 0.7746 1.0302 1.0789 1.5964 1.7733 1.9243 2.0290 2.1011 2.1456 2.1668 2.1911 2.2492 2.2933 2.5819 2.5966 2.6407 2.6996 2.7366 2.7557 3.7220 3.7694 4.2078 4.2396 4.9433 4.9574 6.2023 6.2332 6.5314 6.5566 6.6647 6.6916 7.3874 7.3933 7.5991 7.6455 8.0263 8.0746 10.3047 10.3525 11.2318 11.2871 11.6235 11.6653 12.3306 12.4650 12.9802 13.2639 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 ( 4312 PWs) bands (ev): -5.3940 -5.3920 -4.6074 -4.6022 -4.5142 -4.5088 -0.1005 -0.0707 -0.0297 0.0083 0.4781 0.5412 0.6223 0.6585 0.7372 0.7541 0.7944 0.8222 1.2175 1.2438 1.3968 1.5407 2.0927 2.1025 2.1301 2.1594 2.1662 2.2949 2.3347 2.3511 2.5559 2.5768 2.6481 2.7175 2.7707 2.8045 3.7473 3.8650 3.9589 4.0504 4.6409 4.6718 5.5245 5.5744 6.1586 6.2509 6.3395 6.4374 6.8278 6.8446 7.4407 7.4804 7.7488 7.7852 10.5426 10.5566 11.2239 11.2653 11.7710 11.7889 11.9710 12.0267 13.2044 13.3833 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 0.1445 ( 4338 PWs) bands (ev): -5.2923 -5.2890 -4.9650 -4.9578 -4.2346 -4.2281 -0.3690 -0.3557 0.2296 0.2783 0.4299 0.4925 0.6234 0.6719 0.7545 0.7606 0.7908 0.8188 1.1183 1.2066 1.5767 1.7576 1.9795 2.0584 2.1314 2.1849 2.2287 2.2341 2.3004 2.3478 2.5778 2.5955 2.6427 2.7221 2.7771 2.7950 3.7120 3.8402 3.9699 4.0670 4.4323 4.4361 5.7441 5.8847 6.1546 6.2918 6.3779 6.4263 6.8193 6.9054 7.2761 7.3044 7.8189 7.8705 10.4763 10.5478 11.0280 11.0546 11.8248 11.9014 12.0693 12.1400 13.0829 13.3227 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 ( 4354 PWs) bands (ev): -5.1671 -5.1649 -4.5895 -4.5853 -4.4214 -4.4176 -0.0730 -0.0596 0.0141 0.0405 0.5176 0.5675 0.6206 0.6716 0.7534 0.7640 0.9382 0.9610 1.1914 1.2102 1.4562 1.5529 2.0864 2.1230 2.1433 2.1613 2.3137 2.3901 2.3998 2.4505 2.6000 2.6237 2.7727 2.8006 2.8221 2.8593 3.5902 3.6853 3.8318 3.9081 4.3223 4.3561 5.2593 5.2895 5.5550 5.5870 5.9851 6.0073 6.6905 6.7344 7.3013 7.3176 7.4447 7.5176 10.1465 10.1777 10.9752 11.0862 11.2910 11.4188 11.5024 11.6540 13.3626 13.6827 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 0.1445 ( 4338 PWs) bands (ev): -5.0970 -5.0947 -4.8083 -4.8023 -4.2609 -4.2552 -0.3395 -0.3251 0.2780 0.3390 0.4666 0.5156 0.6419 0.7014 0.7608 0.7843 0.8910 0.9648 1.1066 1.2471 1.5660 1.8060 1.9894 2.0787 2.1443 2.1644 2.3159 2.3372 2.3865 2.4318 2.6065 2.6502 2.7385 2.7593 2.8860 2.9271 3.5873 3.5987 3.8716 3.8941 4.1957 4.2265 4.8132 4.8790 5.9969 6.0680 6.1444 6.1787 6.7858 6.8476 7.1959 7.2372 7.4370 7.4963 10.1947 10.2672 10.3300 10.3708 11.3869 11.4799 11.9555 12.0397 13.1324 13.3987 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 ( 4362 PWs) bands (ev): -5.0648 -5.0648 -4.5801 -4.5801 -4.3813 -4.3813 -0.0484 -0.0484 0.0501 0.0501 0.5256 0.5256 0.6394 0.6394 0.7634 0.7634 1.0308 1.0308 1.1832 1.1832 1.5009 1.5009 2.0750 2.0750 2.1612 2.1612 2.3722 2.3722 2.4511 2.4511 2.6361 2.6361 2.8140 2.8140 3.2094 3.2094 3.5367 3.5367 3.7270 3.7270 3.9528 3.9528 5.1148 5.1148 5.4952 5.4952 5.8332 5.8332 6.8416 6.8416 7.2412 7.2412 7.3470 7.3470 9.7143 9.7143 11.0283 11.0283 11.1009 11.1009 11.3660 11.3660 13.5121 13.5121 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 0.1445 ( 4354 PWs) bands (ev): -5.0044 -5.0019 -4.7581 -4.7530 -4.2574 -4.2543 -0.3243 -0.3137 0.2826 0.3635 0.4396 0.5383 0.6994 0.7460 0.7752 0.8108 0.9110 0.9945 1.0659 1.2170 1.5852 1.8328 1.9517 2.0957 2.1511 2.1622 2.3605 2.3965 2.4322 2.4753 2.6512 2.6653 2.7567 2.7878 2.8783 2.8970 3.4384 3.4588 3.8063 3.8208 4.3045 4.3316 4.7842 4.8189 5.8188 5.8987 6.0711 6.1298 6.2332 6.2887 7.1306 7.1471 7.3729 7.4215 10.2363 10.2456 10.4035 10.4460 11.1521 11.2423 11.8777 12.0333 12.7806 13.3381 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 ( 4312 PWs) bands (ev): -5.4563 -5.4546 -4.6055 -4.6033 -4.5465 -4.5422 -0.1009 -0.0670 -0.0446 0.0038 0.4514 0.5158 0.6272 0.6440 0.7357 0.7435 0.7792 0.7947 1.2256 1.2551 1.3737 1.5158 2.0649 2.0988 2.1078 2.1347 2.1660 2.2563 2.3125 2.3393 2.5590 2.5760 2.6529 2.7009 2.7673 2.7924 3.8016 3.8167 4.0147 4.0244 4.8461 4.8565 5.5209 5.5559 6.4172 6.4340 6.5122 6.5208 7.0470 7.0841 7.3093 7.3486 7.8067 7.8808 10.4887 10.4967 11.4262 11.4291 11.9253 11.9271 12.4561 12.4777 12.8542 12.8651 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 0.1445 ( 4337 PWs) bands (ev): -5.3425 -5.3383 -5.0190 -5.0113 -4.2193 -4.2131 -0.3782 -0.3671 0.2159 0.2702 0.3950 0.4777 0.6312 0.6573 0.7247 0.7531 0.7809 0.7897 1.1010 1.1661 1.5845 1.7749 1.9452 2.0451 2.1256 2.1619 2.1958 2.2339 2.2906 2.3311 2.5812 2.5964 2.6400 2.6989 2.7668 2.7935 3.7592 3.8386 4.0750 4.1418 4.5619 4.5978 5.8144 5.8820 6.1245 6.2549 6.6707 6.6950 6.9790 7.0624 7.2979 7.3572 7.7305 7.7965 10.6971 10.7468 11.1614 11.2497 11.9604 12.0408 12.3404 12.4145 12.7268 12.8672 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 ( 4352 PWs) bands (ev): -5.2364 -5.2341 -4.5781 -4.5740 -4.4680 -4.4622 -0.0857 -0.0616 -0.0230 0.0380 0.5412 0.5940 0.6371 0.6880 0.7463 0.7759 0.8464 0.8829 1.2019 1.2577 1.4362 1.5578 2.1050 2.1161 2.1392 2.1555 2.2446 2.3220 2.4238 2.4431 2.5653 2.5949 2.7007 2.7359 2.7944 2.8457 3.7073 3.7896 3.9292 3.9952 4.4014 4.4270 5.2477 5.2716 5.7644 5.8259 6.2248 6.3220 6.5679 6.6101 6.9351 6.9941 7.5903 7.6975 10.6460 10.6667 11.2370 11.2485 11.6644 11.7170 12.0672 12.1765 12.8425 13.1846 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 0.1445 ( 4344 PWs) bands (ev): -5.1501 -5.1468 -4.8639 -4.8568 -4.2536 -4.2473 -0.3459 -0.3301 0.2688 0.3226 0.4848 0.5239 0.6338 0.6828 0.7644 0.7735 0.8435 0.8897 1.1407 1.2531 1.5757 1.7889 1.9849 2.0578 2.1440 2.1747 2.2698 2.3116 2.3507 2.3971 2.5985 2.6167 2.7040 2.7099 2.8402 2.8848 3.7301 3.8063 3.9589 3.9912 4.1440 4.1858 5.2316 5.3377 5.7476 5.8575 6.1617 6.1847 6.8558 6.9133 7.1085 7.1686 7.5008 7.5746 10.4798 10.5346 10.7671 10.8382 11.7410 11.7584 12.2219 12.2527 13.2541 13.3661 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 ( 4349 PWs) bands (ev): -5.0653 -5.0640 -4.5621 -4.5589 -4.4082 -4.4041 -0.0572 -0.0489 0.0069 0.0668 0.5631 0.5934 0.6379 0.6694 0.7583 0.7973 0.9760 0.9941 1.1790 1.2431 1.4822 1.5269 2.0748 2.0935 2.1544 2.1843 2.3523 2.4003 2.4404 2.4831 2.6138 2.6425 2.7728 2.7966 3.0139 3.0490 3.5815 3.6186 3.8152 3.8463 4.1643 4.1819 4.8851 4.9034 5.2120 5.2457 6.2044 6.2742 6.6870 6.7380 6.8619 6.9621 7.1744 7.3207 10.0086 10.0277 11.0281 11.0730 11.5444 11.5668 11.8704 11.9631 12.8677 13.0158 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 0.1445 ( 4346 PWs) bands (ev): -5.0022 -4.9998 -4.7557 -4.7500 -4.2684 -4.2640 -0.3249 -0.3096 0.3029 0.3706 0.4881 0.5536 0.6616 0.7148 0.7713 0.8044 0.9131 0.9811 1.1106 1.2482 1.5813 1.8182 1.9908 2.0823 2.1506 2.1667 2.3151 2.3693 2.4201 2.4572 2.6110 2.6477 2.7185 2.7678 2.9773 3.0007 3.5010 3.5366 3.8524 3.8758 4.3816 4.4279 4.6223 4.6807 5.4972 5.5194 5.9104 5.9623 6.5633 6.5708 7.0343 7.0733 7.3734 7.4112 10.3029 10.3302 10.5071 10.5690 11.5762 11.6166 11.9335 12.0135 13.0823 13.3638 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 ( 4346 PWs) bands (ev): -5.0655 -5.0638 -4.5319 -4.5273 -4.4460 -4.4387 -0.0634 -0.0452 -0.0228 0.0682 0.5977 0.6473 0.6787 0.6915 0.7931 0.8226 0.8947 0.9263 1.1923 1.2889 1.4825 1.5378 2.0835 2.0958 2.1705 2.2012 2.3291 2.3804 2.4621 2.4949 2.6204 2.6465 2.7660 2.7699 2.8991 2.9194 3.6858 3.7432 3.8783 3.8947 4.1317 4.1636 4.8560 4.8614 5.4862 5.4904 5.8548 5.8926 6.4843 6.5261 6.6310 6.6941 7.4313 7.5489 10.5758 10.6209 10.7870 10.7938 11.5630 11.6074 12.6397 12.6413 13.3060 13.3890 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 0.1445 ( 4345 PWs) bands (ev): -4.9915 -4.9877 -4.7699 -4.7629 -4.2713 -4.2663 -0.3232 -0.3043 0.3086 0.3734 0.5531 0.5809 0.6601 0.6995 0.7821 0.8069 0.8795 0.9205 1.1509 1.2734 1.5900 1.8107 2.0025 2.0885 2.1513 2.1805 2.2824 2.3348 2.3971 2.4298 2.6264 2.6483 2.6925 2.7528 2.9204 2.9547 3.6872 3.7478 3.8429 3.8805 4.2314 4.2952 4.8941 5.0217 5.2653 5.3935 5.9380 5.9882 6.2562 6.3159 6.7325 6.7691 7.4558 7.4995 10.4867 10.5696 11.1388 11.2350 11.4422 11.4992 12.4369 12.4930 13.1375 13.2247 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 ( 4342 PWs) bands (ev): -4.9889 -4.9886 -4.5094 -4.5049 -4.4420 -4.4358 -0.0452 -0.0450 -0.0220 0.0789 0.6257 0.6484 0.7102 0.7272 0.7828 0.8313 0.9364 0.9381 1.1976 1.3051 1.5032 1.5114 2.0670 2.0729 2.2112 2.2353 2.3634 2.4174 2.4698 2.4991 2.6653 2.7018 2.7437 2.7728 2.9473 2.9658 3.7089 3.7176 3.9086 3.9473 4.1995 4.2146 4.4405 4.4584 5.1343 5.1563 5.6162 5.6470 6.5562 6.5814 7.0210 7.0508 7.1940 7.2285 10.3237 10.3310 10.6542 10.7043 11.2609 11.3048 12.9966 13.0605 13.2634 13.2713 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 0.1445 ( 4340 PWs) bands (ev): -4.9226 -4.9194 -4.7266 -4.7206 -4.2820 -4.2785 -0.3149 -0.2947 0.3284 0.3948 0.5834 0.5980 0.6826 0.7454 0.7784 0.8367 0.8716 0.9228 1.1524 1.2763 1.6041 1.7996 2.0242 2.0774 2.1859 2.1983 2.2882 2.3615 2.4025 2.4406 2.6294 2.6711 2.7369 2.7974 2.8762 2.8894 3.6478 3.6964 3.8866 3.9874 4.1587 4.2384 4.8992 4.9383 5.1651 5.2913 5.7140 5.7972 6.1525 6.1932 6.3698 6.4686 7.4284 7.4758 10.6039 10.7175 10.9595 11.0210 11.5333 11.5853 12.5664 12.6451 13.1553 13.2018 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 0.1443-0.1445 ( 4314 PWs) bands (ev): -5.4729 -5.4688 -5.1189 -5.1111 -4.1950 -4.1891 -0.4072 -0.3979 0.1768 0.2526 0.3043 0.3995 0.6224 0.6461 0.6982 0.7282 0.7675 0.7750 1.0295 1.0740 1.5968 1.7937 1.8953 2.0377 2.0994 2.1500 2.1685 2.1938 2.2577 2.2903 2.5860 2.6036 2.6354 2.6975 2.7442 2.7496 3.7510 3.7867 4.1940 4.2183 4.9540 4.9830 6.1155 6.1284 6.3605 6.4132 6.8760 6.9093 7.4560 7.5008 7.6513 7.6780 7.9112 7.9729 10.3203 10.3647 11.2022 11.2482 11.5381 11.5707 12.5054 12.5074 13.0551 13.2806 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 0.2887-0.1445 ( 4338 PWs) bands (ev): -5.2808 -5.2757 -4.9886 -4.9803 -4.2210 -4.2152 -0.3679 -0.3566 0.2263 0.2925 0.4089 0.5195 0.6405 0.6590 0.7223 0.7613 0.7898 0.8037 1.1131 1.1807 1.5795 1.8049 1.9144 2.0774 2.1255 2.1843 2.2017 2.2585 2.3191 2.3523 2.5732 2.6028 2.6386 2.7085 2.7697 2.8035 3.8086 3.8360 3.9525 3.9770 4.6268 4.6966 5.5705 5.5949 5.9682 6.0995 6.4043 6.4869 7.0362 7.1125 7.3756 7.3999 7.6174 7.6700 10.8013 10.8854 11.0403 11.0786 11.5028 11.5418 11.9513 12.0118 13.3018 13.5484 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 0.4330-0.1445 ( 4338 PWs) bands (ev): -5.0797 -5.0747 -4.8428 -4.8353 -4.2434 -4.2388 -0.3350 -0.3223 0.2641 0.3420 0.4518 0.5528 0.6942 0.7418 0.7650 0.7983 0.8584 0.8777 1.0973 1.2245 1.5728 1.8209 1.9394 2.1210 2.1398 2.1670 2.2882 2.3830 2.4062 2.4382 2.5774 2.6163 2.6740 2.7253 2.7943 2.8415 3.5024 3.5241 3.9806 4.0111 4.4536 4.5215 5.1441 5.1691 5.7059 5.7648 6.0552 6.0906 6.4993 6.5767 7.1014 7.1196 7.4931 7.5397 10.4399 10.5099 10.8477 10.9696 11.1634 11.2758 11.9080 11.9953 12.9610 13.1845 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 0.3608-0.1445 ( 4344 PWs) bands (ev): -5.1403 -5.1353 -4.8836 -4.8756 -4.2434 -4.2377 -0.3440 -0.3293 0.2614 0.3258 0.4769 0.5495 0.6523 0.7048 0.7618 0.7769 0.8133 0.8587 1.1326 1.2405 1.5782 1.8097 1.9453 2.0843 2.1390 2.1751 2.2438 2.3024 2.3642 2.4188 2.5931 2.6242 2.6705 2.7072 2.8140 2.8639 3.6705 3.7022 4.0486 4.0916 4.2774 4.3326 5.2474 5.2866 5.7040 5.8165 6.3018 6.3408 6.6682 6.7232 7.0008 7.0572 7.4571 7.5350 10.6017 10.6947 11.2374 11.3300 11.5375 11.5856 12.0761 12.1059 13.0280 13.1849 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 0.5052-0.1445 ( 4346 PWs) bands (ev): -4.9939 -4.9902 -4.7718 -4.7655 -4.2607 -4.2568 -0.3226 -0.3084 0.2925 0.3691 0.4828 0.5586 0.6936 0.7344 0.8019 0.8294 0.8867 0.9220 1.1008 1.2440 1.5804 1.8252 1.9697 2.0985 2.1585 2.1872 2.2812 2.3676 2.4304 2.4784 2.6262 2.6723 2.7075 2.7752 2.8402 2.8609 3.5145 3.5338 3.9077 3.9294 4.3012 4.3514 5.0075 5.0763 5.5042 5.5766 5.8423 5.9364 6.1803 6.2619 7.0213 7.0404 7.3209 7.3894 10.4005 10.4729 10.7952 10.9025 11.6161 11.6856 11.8974 11.9720 12.9823 13.1389 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 8.8557 ev ! total energy = -361.84218598 Ry Harris-Foulkes estimate = -361.84218594 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.47170185 Ry hartree contribution = 63.00947438 Ry xc contribution = -111.34811377 Ry ewald contribution = -270.03184474 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HgS.save init_run : 2.51s CPU 3.08s WALL ( 1 calls) electrons : 80.11s CPU 81.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.87s WALL ( 1 calls) potinit : 0.09s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 66.29s CPU 66.95s WALL ( 12 calls) sum_band : 9.93s CPU 10.02s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.20s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.16s WALL ( 12 calls) newd : 3.91s CPU 3.92s WALL ( 12 calls) mix_rho : 0.09s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 625 calls) cegterg : 63.51s CPU 64.14s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.93s CPU 1.04s WALL ( 300 calls) addusdens : 1.73s CPU 1.73s WALL ( 12 calls) Called by *egterg: h_psi : 39.87s CPU 40.82s WALL ( 1290 calls) s_psi : 4.93s CPU 4.95s WALL ( 1290 calls) g_psi : 0.08s CPU 0.07s WALL ( 965 calls) cdiaghg : 13.18s CPU 12.85s WALL ( 1240 calls) cegterg:over : 2.76s CPU 2.53s WALL ( 965 calls) cegterg:upda : 0.81s CPU 1.20s WALL ( 965 calls) cegterg:last : 0.59s CPU 0.76s WALL ( 350 calls) Called by h_psi: h_psi:vloc : 34.06s CPU 34.77s WALL ( 1290 calls) h_psi:vnl : 5.79s CPU 6.00s WALL ( 1290 calls) add_vuspsi : 2.94s CPU 3.40s WALL ( 1290 calls) General routines calbec : 3.73s CPU 3.37s WALL ( 1590 calls) fft : 0.32s CPU 0.42s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 38.26s CPU 38.24s WALL ( 270972 calls) interpolate : 0.11s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 28.25s CPU 24.38s WALL ( 271434 calls) PWSCF : 1m26.11s CPU 1m30.06s WALL This run was terminated on: 14:11:55 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=