Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 1 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 164 68 19 8411 2217 329 Max 165 69 20 8417 2244 333 Sum 5935 2455 685 302939 80347 11935 bravais-lattice index = 14 lattice parameter (alat) = 14.4046 a.u. unit-cell volume = 2113.4540 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.404646 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 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 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 302939 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 80347 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 566, 100) NL pseudopotentials 1.36 Mb ( 283, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 8417) G-vector shells 0.01 Mb ( 1373) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 566, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.96 Mb ( 316, 2, 100) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 83.99019, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 70.5 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -386.47167203 Ry Harris-Foulkes estimate = -386.87367205 Ry estimated scf accuracy < 0.57692332 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 4.5 total cpu time spent up to now is 27.9 secs total energy = -386.53398483 Ry Harris-Foulkes estimate = -386.93354236 Ry estimated scf accuracy < 0.80137688 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.3 secs total energy = -386.72426457 Ry Harris-Foulkes estimate = -386.74257501 Ry estimated scf accuracy < 0.04231428 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 3.4 total cpu time spent up to now is 42.9 secs total energy = -386.73521094 Ry Harris-Foulkes estimate = -386.73614387 Ry estimated scf accuracy < 0.00244159 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 7.2 total cpu time spent up to now is 53.3 secs total energy = -386.73603595 Ry Harris-Foulkes estimate = -386.73609367 Ry estimated scf accuracy < 0.00014986 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs total energy = -386.73608750 Ry Harris-Foulkes estimate = -386.73608826 Ry estimated scf accuracy < 0.00000553 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 4.1 total cpu time spent up to now is 71.8 secs total energy = -386.73609233 Ry Harris-Foulkes estimate = -386.73609239 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.9 secs total energy = -386.73609241 Ry Harris-Foulkes estimate = -386.73609247 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.2 total cpu time spent up to now is 85.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -7.5458 -7.5458 -6.4395 -6.4395 -6.0271 -6.0271 -6.0196 -6.0196 -6.0195 -6.0195 -5.7350 -5.7350 -5.7290 -5.7290 -5.7290 -5.7290 -1.0565 -1.0565 -1.0565 -1.0565 -1.0366 -1.0366 -1.0366 -1.0366 -0.3288 -0.3288 0.2304 0.2304 0.2737 0.2737 0.3549 0.3549 0.3549 0.3549 0.4749 0.4749 0.4749 0.4749 0.5512 0.5512 0.6108 0.6108 0.7461 0.7461 0.7461 0.7461 2.1750 2.1750 2.1750 2.1750 3.7723 3.7723 3.7723 3.7723 3.7914 3.7914 4.1903 4.1903 4.3578 4.3578 4.3578 4.3578 5.4051 5.4051 5.4051 5.4051 5.4860 5.4860 5.6695 5.6695 5.7964 5.7964 5.7964 5.7964 5.9292 5.9292 5.9292 5.9292 6.1131 6.1131 6.5140 6.5140 6.5140 6.5140 7.0545 7.0545 7.4976 7.4976 8.2386 8.2386 8.3425 8.3425 8.3425 8.3425 8.5401 8.5401 10.2272 10.2272 10.2724 10.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 10027 PWs) bands (ev): -7.4235 -7.4235 -6.5601 -6.5601 -6.1234 -6.1234 -5.9900 -5.9900 -5.9854 -5.9854 -5.7793 -5.7793 -5.7746 -5.7746 -5.7239 -5.7239 -1.1739 -1.1739 -1.0927 -1.0927 -1.0678 -1.0678 -1.0335 -1.0335 -0.1136 -0.1136 0.2131 0.2131 0.2462 0.2462 0.2469 0.2469 0.5056 0.5056 0.5774 0.5774 0.6598 0.6598 0.7433 0.7433 0.8710 0.8710 0.8857 0.8857 1.2499 1.2499 2.2678 2.2678 2.2707 2.2707 3.2059 3.2059 3.5936 3.5936 3.6068 3.6068 4.0444 4.0444 4.1242 4.1242 4.3831 4.3831 4.5268 4.5268 4.8494 4.8494 5.1072 5.1072 5.1319 5.1319 5.4241 5.4241 5.5744 5.5744 5.6637 5.6637 5.7149 5.7149 5.9734 5.9734 6.1677 6.1677 6.4367 6.4367 8.1009 8.1009 8.4302 8.4302 8.7342 8.7342 8.7908 8.7908 8.8888 8.8888 9.2528 9.2528 10.5055 10.5055 10.9661 10.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 10002 PWs) bands (ev): -7.2180 -7.2180 -6.8020 -6.8020 -6.1592 -6.1592 -5.9237 -5.9237 -5.9209 -5.9209 -5.8571 -5.8571 -5.8504 -5.8504 -5.7417 -5.7417 -1.2403 -1.2403 -1.1411 -1.1411 -1.0668 -1.0668 -1.0433 -1.0433 -0.0221 -0.0221 0.1703 0.1703 0.2238 0.2238 0.5099 0.5099 0.6169 0.6169 0.6508 0.6508 0.6942 0.6942 0.8525 0.8525 1.0840 1.0840 1.2510 1.2510 2.1842 2.1842 2.2078 2.2078 2.3730 2.3730 2.8267 2.8267 3.3252 3.3252 3.6295 3.6295 3.6426 3.6426 3.6517 3.6517 3.7568 3.7568 3.7878 3.7878 4.4930 4.4930 4.8981 4.8981 4.9808 4.9808 5.0641 5.0641 5.2232 5.2232 5.4646 5.4646 5.9316 5.9316 5.9438 5.9438 6.1727 6.1727 6.2508 6.2508 8.7167 8.7167 8.7297 8.7297 9.2135 9.2135 9.3250 9.3250 9.3461 9.3461 9.6570 9.6570 10.6713 10.6713 10.7851 10.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 10027 PWs) bands (ev): -7.4235 -7.4235 -6.5601 -6.5601 -6.1234 -6.1234 -5.9900 -5.9900 -5.9854 -5.9854 -5.7793 -5.7793 -5.7746 -5.7746 -5.7238 -5.7238 -1.1739 -1.1739 -1.0927 -1.0927 -1.0678 -1.0678 -1.0335 -1.0335 -0.1136 -0.1136 0.2131 0.2131 0.2462 0.2462 0.2469 0.2469 0.5056 0.5056 0.5774 0.5774 0.6598 0.6598 0.7433 0.7433 0.8710 0.8710 0.8857 0.8857 1.2499 1.2499 2.2678 2.2678 2.2707 2.2707 3.2059 3.2059 3.5936 3.5936 3.6068 3.6068 4.0444 4.0444 4.1242 4.1242 4.3832 4.3832 4.5268 4.5268 4.8494 4.8494 5.1072 5.1072 5.1319 5.1319 5.4241 5.4241 5.5745 5.5745 5.6637 5.6637 5.7148 5.7148 5.9734 5.9734 6.1677 6.1677 6.4367 6.4367 8.1009 8.1009 8.4302 8.4302 8.7342 8.7342 8.7908 8.7908 8.8888 8.8888 9.2528 9.2528 10.5055 10.5055 10.9661 10.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 10021 PWs) bands (ev): -7.3800 -7.3800 -6.5745 -6.5745 -6.0640 -6.0640 -6.0592 -6.0592 -6.0516 -6.0516 -5.8763 -5.8763 -5.6983 -5.6983 -5.6949 -5.6949 -1.1558 -1.1558 -1.1519 -1.1519 -1.0837 -1.0837 -1.0325 -1.0325 -0.0528 -0.0528 0.1985 0.1985 0.2440 0.2440 0.2770 0.2770 0.6151 0.6151 0.6594 0.6594 0.6860 0.6860 0.6960 0.6960 0.9839 0.9839 1.0708 1.0708 1.2032 1.2032 2.3138 2.3138 2.4466 2.4466 3.1609 3.1609 3.4824 3.4824 3.5257 3.5257 3.6592 3.6592 4.3146 4.3146 4.3905 4.3905 4.4397 4.4397 4.4739 4.4739 4.8228 4.8228 5.0278 5.0278 5.1478 5.1478 5.6984 5.6984 5.7299 5.7299 5.8016 5.8016 5.8584 5.8584 6.0673 6.0673 6.0916 6.0916 8.6572 8.6572 8.7016 8.7016 8.9151 8.9151 9.0761 9.0761 9.1162 9.1162 9.4480 9.4480 10.9305 10.9309 10.9464 10.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 10069 PWs) bands (ev): -7.1561 -7.1561 -6.7914 -6.7914 -6.2425 -6.2425 -6.0368 -6.0368 -5.9766 -5.9766 -5.8519 -5.8519 -5.7327 -5.7327 -5.7226 -5.7226 -1.2540 -1.2540 -1.1402 -1.1402 -1.0872 -1.0872 -1.0482 -1.0482 0.0083 0.0083 0.1932 0.1932 0.3102 0.3102 0.4289 0.4289 0.5528 0.5528 0.6305 0.6305 0.7304 0.7304 1.0757 1.0757 1.2281 1.2281 1.5951 1.5951 2.0048 2.0048 2.4200 2.4200 2.5721 2.5721 2.7901 2.7901 2.9486 2.9486 3.2069 3.2069 3.3574 3.3574 3.6291 3.6291 3.7384 3.7384 4.1659 4.1659 4.5914 4.5914 4.7216 4.7216 4.7576 4.7576 4.9908 4.9908 5.2108 5.2108 5.3866 5.3866 5.5345 5.5345 5.7179 5.7179 5.8886 5.8886 6.1810 6.1810 9.2751 9.2751 9.3531 9.3531 9.6112 9.6112 9.7406 9.7406 9.8354 9.8354 9.9102 9.9102 10.9391 10.9391 11.4898 11.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 10069 PWs) bands (ev): -7.2461 -7.2461 -6.7094 -6.7094 -6.2601 -6.2601 -5.9792 -5.9792 -5.9217 -5.9217 -5.8543 -5.8543 -5.7826 -5.7826 -5.7196 -5.7196 -1.2448 -1.2448 -1.1237 -1.1237 -1.0746 -1.0746 -1.0466 -1.0466 -0.0103 -0.0103 0.2078 0.2078 0.2891 0.2891 0.3347 0.3347 0.5644 0.5644 0.6175 0.6175 0.6520 0.6520 0.9654 0.9654 1.1740 1.1740 1.5152 1.5152 1.6991 1.6991 2.4023 2.4023 2.4178 2.4178 2.6313 2.6313 3.3529 3.3529 3.5128 3.5128 3.6285 3.6285 3.6888 3.6888 3.7515 3.7515 4.4098 4.4098 4.4827 4.4827 4.7974 4.7974 5.1923 5.1923 5.2061 5.2061 5.3062 5.3062 5.4094 5.4094 5.4618 5.4618 5.5154 5.5154 5.7961 5.7961 6.3984 6.3984 8.8167 8.8167 9.3196 9.3196 9.4043 9.4043 9.4551 9.4551 9.5262 9.5262 9.7660 9.7660 11.0516 11.0516 11.2252 11.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 10002 PWs) bands (ev): -7.2180 -7.2180 -6.8021 -6.8021 -6.1591 -6.1591 -5.9237 -5.9237 -5.9209 -5.9209 -5.8571 -5.8571 -5.8505 -5.8505 -5.7417 -5.7417 -1.2403 -1.2403 -1.1411 -1.1411 -1.0668 -1.0668 -1.0433 -1.0433 -0.0220 -0.0220 0.1703 0.1703 0.2238 0.2238 0.5099 0.5099 0.6169 0.6169 0.6508 0.6508 0.6942 0.6942 0.8526 0.8526 1.0840 1.0840 1.2510 1.2510 2.1842 2.1842 2.2078 2.2078 2.3729 2.3729 2.8267 2.8267 3.3252 3.3252 3.6295 3.6295 3.6426 3.6426 3.6517 3.6517 3.7567 3.7567 3.7877 3.7877 4.4931 4.4931 4.8981 4.8981 4.9808 4.9808 5.0641 5.0641 5.2232 5.2232 5.4646 5.4646 5.9316 5.9316 5.9438 5.9438 6.1728 6.1728 6.2508 6.2508 8.7167 8.7167 8.7297 8.7297 9.2135 9.2135 9.3250 9.3250 9.3462 9.3462 9.6570 9.6570 10.6713 10.6713 10.7851 10.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 10069 PWs) bands (ev): -7.1561 -7.1561 -6.7914 -6.7914 -6.2425 -6.2425 -6.0368 -6.0368 -5.9766 -5.9766 -5.8519 -5.8519 -5.7327 -5.7327 -5.7226 -5.7226 -1.2540 -1.2540 -1.1402 -1.1402 -1.0872 -1.0872 -1.0482 -1.0482 0.0083 0.0083 0.1932 0.1932 0.3102 0.3102 0.4289 0.4289 0.5528 0.5528 0.6305 0.6305 0.7304 0.7304 1.0757 1.0757 1.2281 1.2281 1.5951 1.5951 2.0048 2.0048 2.4200 2.4200 2.5721 2.5721 2.7901 2.7901 2.9486 2.9486 3.2069 3.2069 3.3574 3.3574 3.6291 3.6291 3.7383 3.7383 4.1659 4.1659 4.5914 4.5914 4.7216 4.7216 4.7576 4.7576 4.9908 4.9908 5.2108 5.2108 5.3866 5.3866 5.5345 5.5345 5.7180 5.7180 5.8886 5.8886 6.1810 6.1810 9.2751 9.2751 9.3531 9.3531 9.6112 9.6112 9.7406 9.7406 9.8354 9.8354 9.9101 9.9101 10.9391 10.9391 11.4898 11.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 10086 PWs) bands (ev): -6.9665 -6.9665 -6.9664 -6.9664 -6.0938 -6.0938 -6.0938 -6.0938 -6.0454 -6.0454 -6.0454 -6.0454 -5.6690 -5.6690 -5.6690 -5.6690 -1.2173 -1.2173 -1.2173 -1.2173 -1.0716 -1.0716 -1.0716 -1.0716 0.0971 0.0971 0.0971 0.0971 0.4157 0.4157 0.4157 0.4157 0.5865 0.5865 0.5865 0.5865 1.1590 1.1590 1.1590 1.1590 1.3314 1.3314 1.3315 1.3315 2.3820 2.3820 2.3820 2.3820 2.7980 2.7980 2.7981 2.7981 3.0511 3.0511 3.0512 3.0512 3.4855 3.4855 3.4855 3.4855 3.5133 3.5133 3.5133 3.5133 4.1812 4.1812 4.1812 4.1812 4.7517 4.7517 4.7517 4.7517 5.4016 5.4016 5.4016 5.4016 5.8804 5.8804 5.8804 5.8804 5.9097 5.9097 5.9097 5.9097 9.6833 9.6833 9.6833 9.6833 9.8990 9.8990 9.8991 9.8991 10.0718 10.0718 10.0718 10.0718 11.0775 11.0775 11.0775 11.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 10069 PWs) bands (ev): -7.1561 -7.1561 -6.7914 -6.7914 -6.2425 -6.2425 -6.0368 -6.0368 -5.9766 -5.9766 -5.8519 -5.8519 -5.7328 -5.7328 -5.7226 -5.7226 -1.2540 -1.2540 -1.1402 -1.1402 -1.0872 -1.0872 -1.0482 -1.0482 0.0083 0.0083 0.1932 0.1932 0.3102 0.3102 0.4289 0.4289 0.5528 0.5528 0.6305 0.6305 0.7304 0.7304 1.0757 1.0757 1.2281 1.2281 1.5951 1.5951 2.0048 2.0048 2.4200 2.4200 2.5721 2.5721 2.7901 2.7901 2.9486 2.9486 3.2069 3.2069 3.3574 3.3574 3.6291 3.6291 3.7383 3.7383 4.1659 4.1659 4.5914 4.5914 4.7216 4.7216 4.7576 4.7576 4.9908 4.9908 5.2108 5.2108 5.3866 5.3866 5.5345 5.5345 5.7180 5.7180 5.8886 5.8886 6.1810 6.1810 9.2751 9.2751 9.3531 9.3531 9.6112 9.6112 9.7407 9.7407 9.8354 9.8354 9.9101 9.9101 10.9391 10.9391 11.4898 11.4898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 10069 PWs) bands (ev): -7.2461 -7.2461 -6.7094 -6.7094 -6.2601 -6.2601 -5.9792 -5.9792 -5.9217 -5.9217 -5.8543 -5.8543 -5.7826 -5.7826 -5.7196 -5.7196 -1.2448 -1.2448 -1.1237 -1.1237 -1.0746 -1.0746 -1.0466 -1.0466 -0.0103 -0.0103 0.2078 0.2078 0.2890 0.2890 0.3347 0.3347 0.5643 0.5643 0.6175 0.6175 0.6520 0.6520 0.9654 0.9654 1.1740 1.1740 1.5152 1.5152 1.6990 1.6990 2.4023 2.4023 2.4178 2.4178 2.6312 2.6312 3.3529 3.3529 3.5128 3.5128 3.6285 3.6285 3.6888 3.6888 3.7515 3.7515 4.4098 4.4098 4.4827 4.4827 4.7975 4.7975 5.1923 5.1923 5.2061 5.2061 5.3062 5.3062 5.4094 5.4094 5.4618 5.4618 5.5154 5.5154 5.7961 5.7961 6.3984 6.3984 8.8167 8.8167 9.3196 9.3196 9.4043 9.4043 9.4551 9.4551 9.5262 9.5262 9.7660 9.7660 11.0516 11.0516 11.2252 11.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 10096 PWs) bands (ev): -6.9600 -6.9600 -6.9551 -6.9551 -6.2305 -6.2305 -6.2283 -6.2283 -5.8302 -5.8302 -5.8299 -5.8299 -5.7579 -5.7579 -5.7556 -5.7556 -1.2755 -1.2755 -1.1317 -1.1317 -1.0768 -1.0768 -1.0736 -1.0736 0.0262 0.0262 0.1907 0.1907 0.4142 0.4142 0.4551 0.4551 0.4802 0.4802 0.6361 0.6361 0.8225 0.8225 0.8879 0.8879 1.9330 1.9330 1.9725 1.9725 2.1894 2.1894 2.2434 2.2434 2.5570 2.5570 2.6812 2.6812 2.9121 2.9121 2.9793 2.9793 2.9807 2.9807 3.0199 3.0199 4.0895 4.0895 4.1016 4.1016 4.6493 4.6493 4.7106 4.7106 4.8400 4.8400 4.8775 4.8775 5.0043 5.0043 5.0806 5.0806 5.4790 5.4790 5.5965 5.5965 5.8828 5.8828 5.9321 5.9321 9.6610 9.6610 9.7904 9.7904 10.0424 10.0424 10.1064 10.1064 10.1241 10.1241 10.1587 10.1587 11.0371 11.0371 11.5178 11.5178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 6.7842 ev ! total energy = -386.73609245 Ry Harris-Foulkes estimate = -386.73609245 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.01538898 Ry hartree contribution = 68.13603387 Ry xc contribution = -126.45640330 Ry ewald contribution = -290.40033404 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Al2HgSe4.save init_run : 3.06s CPU 3.31s WALL ( 1 calls) electrons : 76.14s CPU 79.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.31s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 62.96s CPU 63.48s WALL ( 10 calls) sum_band : 10.78s CPU 12.22s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.19s CPU 0.18s WALL ( 10 calls) newd : 2.20s CPU 3.64s WALL ( 10 calls) mix_rho : 0.10s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 273 calls) cegterg : 60.16s CPU 60.60s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.05s WALL ( 130 calls) addusdens : 1.69s CPU 3.06s WALL ( 10 calls) Called by *egterg: h_psi : 40.96s CPU 41.28s WALL ( 593 calls) s_psi : 3.23s CPU 3.23s WALL ( 593 calls) g_psi : 0.08s CPU 0.09s WALL ( 450 calls) cdiaghg : 10.47s CPU 10.60s WALL ( 567 calls) cegterg:over : 2.56s CPU 2.60s WALL ( 450 calls) cegterg:upda : 2.16s CPU 2.12s WALL ( 450 calls) cegterg:last : 0.82s CPU 0.83s WALL ( 136 calls) cdiaghg:chol : 0.66s CPU 0.65s WALL ( 567 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 567 calls) cdiaghg:para : 0.81s CPU 0.87s WALL ( 1134 calls) Called by h_psi: h_psi:vloc : 33.68s CPU 34.04s WALL ( 593 calls) h_psi:vnl : 7.10s CPU 7.10s WALL ( 593 calls) add_vuspsi : 3.63s CPU 3.61s WALL ( 593 calls) General routines calbec : 4.60s CPU 4.64s WALL ( 723 calls) fft : 0.38s CPU 0.38s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 35.28s CPU 35.95s WALL ( 179752 calls) interpolate : 0.13s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 11.22s CPU 11.39s WALL ( 180136 calls) PWSCF : 1m23.20s CPU 1m29.45s WALL This run was terminated on: 19:16:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=