Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:55 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 150 62 17 7292 1940 288 Max 151 63 18 7295 1953 290 Sum 5413 2233 637 262531 70049 10417 bravais-lattice index = 14 lattice parameter (alat) = 13.7365 a.u. unit-cell volume = 1832.8033 (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)= 13.736527 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 S read from file: /users/gautes/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: /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. # 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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: 262531 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 498, 100) NL pseudopotentials 1.81 Mb ( 249, 476) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7293) G-vector shells 0.01 Mb ( 1236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 498, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.45 Mb ( 476, 2, 100) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 83.99053, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.0 secs total energy = -387.37996828 Ry Harris-Foulkes estimate = -387.98301657 Ry estimated scf accuracy < 0.84666752 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 total cpu time spent up to now is 31.2 secs total energy = -387.52689839 Ry Harris-Foulkes estimate = -387.99559733 Ry estimated scf accuracy < 0.88804549 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.2 total cpu time spent up to now is 38.5 secs total energy = -387.74424105 Ry Harris-Foulkes estimate = -387.77200483 Ry estimated scf accuracy < 0.06201221 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 46.9 secs total energy = -387.76225817 Ry Harris-Foulkes estimate = -387.76270374 Ry estimated scf accuracy < 0.00221138 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 9.8 total cpu time spent up to now is 61.1 secs total energy = -387.76342282 Ry Harris-Foulkes estimate = -387.76347565 Ry estimated scf accuracy < 0.00014927 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.7 total cpu time spent up to now is 69.4 secs total energy = -387.76345611 Ry Harris-Foulkes estimate = -387.76345970 Ry estimated scf accuracy < 0.00000882 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.2 total cpu time spent up to now is 79.8 secs total energy = -387.76346080 Ry Harris-Foulkes estimate = -387.76346153 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 87.3 secs total energy = -387.76346116 Ry Harris-Foulkes estimate = -387.76346117 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 4.8 total cpu time spent up to now is 98.6 secs total energy = -387.76346119 Ry Harris-Foulkes estimate = -387.76346120 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 105.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -7.1841 -7.1841 -5.9050 -5.9050 -5.5968 -5.5968 -5.5872 -5.5872 -5.5872 -5.5872 -5.2520 -5.2520 -5.2466 -5.2466 -5.2466 -5.2466 -0.8646 -0.8646 -0.8646 -0.8646 -0.8188 -0.8188 -0.8188 -0.8188 -0.3456 -0.3456 0.2446 0.2446 0.4786 0.4786 0.5658 0.5658 0.5658 0.5658 0.6639 0.6639 0.6639 0.6639 0.6644 0.6644 0.8205 0.8205 0.9246 0.9246 0.9246 0.9246 2.5484 2.5484 2.5484 2.5484 4.0200 4.0200 4.1294 4.1294 4.1294 4.1294 4.4536 4.4536 4.4920 4.4920 4.4920 4.4920 5.7043 5.7043 5.7043 5.7043 5.7653 5.7653 5.8076 5.8076 5.8523 5.8523 5.8523 5.8523 6.0009 6.0009 6.0009 6.0009 6.5646 6.5646 6.6467 6.6467 6.6467 6.6467 8.2212 8.2212 8.6543 8.6543 9.0032 9.0032 9.0115 9.0115 9.0115 9.0115 9.6102 9.6102 11.0735 11.0735 11.1131 11.1131 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 ( 8738 PWs) bands (ev): -7.0378 -7.0378 -6.0526 -6.0526 -5.6914 -5.6914 -5.5528 -5.5528 -5.5473 -5.5473 -5.3063 -5.3063 -5.3013 -5.3013 -5.2671 -5.2671 -1.0466 -1.0466 -0.9160 -0.9160 -0.8802 -0.8802 -0.8163 -0.8163 -0.0913 -0.0913 0.2780 0.2780 0.3915 0.3915 0.4110 0.4110 0.6173 0.6173 0.7516 0.7516 0.8266 0.8266 1.0208 1.0208 1.0693 1.0693 1.1794 1.1794 1.6108 1.6108 2.6083 2.6083 2.6328 2.6328 3.5124 3.5124 3.8513 3.8513 3.8804 3.8804 4.3280 4.3280 4.3872 4.3872 4.5751 4.5751 4.9683 4.9683 5.2321 5.2321 5.3262 5.3262 5.3518 5.3518 5.6118 5.6118 5.6750 5.6750 5.6918 5.6918 5.9707 5.9707 6.0659 6.0659 6.4914 6.4914 6.5445 6.5445 8.9613 8.9613 9.4332 9.4332 9.4728 9.4728 9.4782 9.4782 9.7204 9.7204 10.2329 10.2329 11.3535 11.3535 11.7316 11.7316 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 ( 8754 PWs) bands (ev): -6.7719 -6.7719 -6.3822 -6.3822 -5.6969 -5.6969 -5.4717 -5.4717 -5.4705 -5.4705 -5.4025 -5.4025 -5.3928 -5.3928 -5.3157 -5.3157 -1.1392 -1.1392 -0.9903 -0.9903 -0.8806 -0.8806 -0.8310 -0.8310 0.0165 0.0165 0.2310 0.2310 0.3819 0.3819 0.6303 0.6303 0.7868 0.7868 0.7992 0.7992 0.8590 0.8590 1.0398 1.0398 1.5122 1.5122 1.7085 1.7085 2.3749 2.3749 2.3946 2.3946 2.8145 2.8145 3.4366 3.4366 3.7269 3.7269 3.7971 3.7971 3.9436 3.9436 3.9592 3.9592 4.0879 4.0879 4.0895 4.0895 4.7053 4.7053 5.1396 5.1396 5.2106 5.2106 5.2526 5.2526 5.2719 5.2719 5.4786 5.4786 6.1862 6.1862 6.2791 6.2791 6.2855 6.2855 6.3030 6.3030 9.5656 9.5656 9.6009 9.6009 10.0196 10.0196 10.0255 10.0255 10.2881 10.2881 10.5533 10.5533 11.4584 11.4584 11.5448 11.5448 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 ( 8738 PWs) bands (ev): -7.0378 -7.0378 -6.0526 -6.0526 -5.6914 -5.6914 -5.5528 -5.5528 -5.5473 -5.5473 -5.3063 -5.3063 -5.3013 -5.3013 -5.2671 -5.2671 -1.0466 -1.0466 -0.9160 -0.9160 -0.8802 -0.8802 -0.8163 -0.8163 -0.0913 -0.0913 0.2780 0.2780 0.3915 0.3915 0.4110 0.4110 0.6173 0.6173 0.7516 0.7516 0.8266 0.8266 1.0208 1.0208 1.0693 1.0693 1.1795 1.1795 1.6107 1.6107 2.6083 2.6083 2.6328 2.6328 3.5124 3.5124 3.8513 3.8513 3.8804 3.8804 4.3280 4.3280 4.3872 4.3872 4.5751 4.5751 4.9683 4.9683 5.2321 5.2321 5.3262 5.3262 5.3518 5.3518 5.6118 5.6118 5.6750 5.6750 5.6918 5.6918 5.9707 5.9707 6.0659 6.0659 6.4914 6.4914 6.5445 6.5445 8.9613 8.9613 9.4332 9.4332 9.4728 9.4728 9.4782 9.4782 9.7204 9.7204 10.2329 10.2329 11.3535 11.3535 11.7316 11.7316 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 ( 8740 PWs) bands (ev): -6.9873 -6.9873 -6.0401 -6.0401 -5.6419 -5.6419 -5.6315 -5.6315 -5.6276 -5.6276 -5.4486 -5.4486 -5.2169 -5.2169 -5.2137 -5.2137 -1.0214 -1.0214 -1.0127 -1.0127 -0.8960 -0.8960 -0.8165 -0.8165 -0.0158 -0.0158 0.2719 0.2719 0.3798 0.3798 0.4018 0.4018 0.7609 0.7609 0.8156 0.8156 0.8364 0.8364 0.9696 0.9696 1.3180 1.3180 1.4474 1.4474 1.4537 1.4537 2.6584 2.6584 2.8352 2.8352 3.4848 3.4848 3.7572 3.7572 3.7796 3.7796 3.8878 3.8878 4.5953 4.5953 4.6032 4.6032 4.7991 4.7991 4.8354 4.8354 5.1473 5.1473 5.2202 5.2202 5.3373 5.3373 5.9005 5.9005 5.9183 5.9183 5.9673 5.9673 5.9926 5.9926 6.2129 6.2129 6.2640 6.2640 9.4544 9.4544 9.5715 9.5715 9.7803 9.7803 9.8007 9.8007 9.8717 9.8717 10.4021 10.4021 11.7628 11.7628 11.7631 11.7632 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 ( 8707 PWs) bands (ev): -6.7101 -6.7101 -6.3057 -6.3057 -5.8565 -5.8565 -5.6001 -5.6001 -5.5647 -5.5647 -5.3957 -5.3957 -5.2617 -5.2617 -5.2598 -5.2598 -1.1616 -1.1616 -0.9938 -0.9938 -0.9027 -0.9027 -0.8408 -0.8408 0.0397 0.0397 0.3002 0.3002 0.4396 0.4396 0.5661 0.5661 0.7188 0.7188 0.7757 0.7757 0.9295 0.9295 1.2840 1.2840 1.6922 1.6922 1.9130 1.9130 2.4486 2.4486 2.6477 2.6477 2.9115 2.9115 3.0732 3.0732 3.3881 3.3881 3.4857 3.4857 3.8272 3.8272 3.9417 3.9417 4.0668 4.0668 4.4620 4.4620 4.7990 4.7990 4.8882 4.8882 4.9423 4.9423 5.1248 5.1248 5.4665 5.4665 5.5508 5.5508 5.5979 5.5979 5.9873 5.9873 6.0444 6.0444 6.3216 6.3216 10.0819 10.0819 10.1038 10.1038 10.3988 10.3988 10.5211 10.5211 10.7110 10.7110 10.7671 10.7671 11.7187 11.7187 12.2444 12.2444 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 ( 8716 PWs) bands (ev): -6.8215 -6.8215 -6.2067 -6.2067 -5.8870 -5.8870 -5.5244 -5.5244 -5.4678 -5.4678 -5.4009 -5.4009 -5.3542 -5.3542 -5.2421 -5.2421 -1.1494 -1.1494 -0.9631 -0.9631 -0.8903 -0.8903 -0.8370 -0.8370 0.0113 0.0113 0.3319 0.3319 0.4287 0.4287 0.4822 0.4822 0.6952 0.6952 0.7764 0.7764 0.8030 0.8030 1.3184 1.3184 1.3555 1.3555 1.9252 1.9252 2.1852 2.1852 2.7016 2.7016 2.7145 2.7145 2.8150 2.8150 3.7884 3.7884 3.9192 3.9192 3.9795 3.9795 4.0447 4.0447 4.1033 4.1033 4.5772 4.5772 4.6789 4.6789 5.0568 5.0568 5.2980 5.2980 5.4249 5.4249 5.4636 5.4636 5.5274 5.5274 5.6807 5.6807 5.7290 5.7290 5.9614 5.9614 6.5745 6.5745 9.5906 9.5906 10.0823 10.0823 10.2075 10.2075 10.2733 10.2733 10.3887 10.3887 10.6541 10.6541 11.7796 11.7796 12.0898 12.0899 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 ( 8754 PWs) bands (ev): -6.7718 -6.7718 -6.3822 -6.3822 -5.6969 -5.6969 -5.4717 -5.4717 -5.4705 -5.4705 -5.4025 -5.4025 -5.3928 -5.3928 -5.3157 -5.3157 -1.1392 -1.1392 -0.9903 -0.9903 -0.8806 -0.8806 -0.8310 -0.8310 0.0165 0.0165 0.2310 0.2310 0.3819 0.3819 0.6303 0.6303 0.7868 0.7868 0.7992 0.7992 0.8590 0.8590 1.0398 1.0398 1.5122 1.5122 1.7085 1.7085 2.3749 2.3749 2.3946 2.3946 2.8145 2.8145 3.4366 3.4366 3.7269 3.7269 3.7971 3.7971 3.9436 3.9436 3.9592 3.9592 4.0879 4.0879 4.0895 4.0895 4.7053 4.7053 5.1396 5.1396 5.2106 5.2106 5.2526 5.2526 5.2719 5.2719 5.4786 5.4786 6.1862 6.1862 6.2791 6.2791 6.2855 6.2855 6.3030 6.3030 9.5656 9.5656 9.6009 9.6009 10.0196 10.0196 10.0255 10.0255 10.2881 10.2881 10.5533 10.5533 11.4584 11.4584 11.5448 11.5448 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 ( 8707 PWs) bands (ev): -6.7101 -6.7101 -6.3057 -6.3057 -5.8565 -5.8565 -5.6001 -5.6001 -5.5647 -5.5647 -5.3957 -5.3957 -5.2617 -5.2617 -5.2598 -5.2598 -1.1616 -1.1616 -0.9938 -0.9938 -0.9027 -0.9027 -0.8408 -0.8408 0.0397 0.0397 0.3002 0.3002 0.4396 0.4396 0.5661 0.5661 0.7188 0.7188 0.7757 0.7757 0.9295 0.9295 1.2840 1.2840 1.6922 1.6922 1.9130 1.9130 2.4486 2.4486 2.6477 2.6477 2.9115 2.9115 3.0732 3.0732 3.3881 3.3881 3.4857 3.4857 3.8272 3.8272 3.9417 3.9417 4.0668 4.0668 4.4620 4.4620 4.7990 4.7990 4.8882 4.8882 4.9423 4.9423 5.1248 5.1248 5.4665 5.4665 5.5508 5.5508 5.5979 5.5979 5.9873 5.9873 6.0444 6.0444 6.3216 6.3216 10.0819 10.0819 10.1038 10.1038 10.3988 10.3988 10.5211 10.5211 10.7110 10.7110 10.7671 10.7671 11.7187 11.7187 12.2444 12.2444 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 ( 8744 PWs) bands (ev): -6.4913 -6.4913 -6.4913 -6.4913 -5.6634 -5.6634 -5.6634 -5.6634 -5.6586 -5.6586 -5.6586 -5.6586 -5.1894 -5.1894 -5.1894 -5.1894 -1.1075 -1.1075 -1.1075 -1.1075 -0.8791 -0.8791 -0.8791 -0.8791 0.1635 0.1635 0.1635 0.1635 0.5490 0.5490 0.5490 0.5490 0.7322 0.7322 0.7322 0.7322 1.3563 1.3563 1.3563 1.3563 1.8563 1.8563 1.8563 1.8563 2.6404 2.6404 2.6404 2.6404 3.0957 3.0957 3.0957 3.0957 3.5126 3.5126 3.5126 3.5126 3.7661 3.7661 3.7661 3.7661 3.9896 3.9896 3.9896 3.9896 4.1680 4.1680 4.1681 4.1681 5.0220 5.0220 5.0220 5.0220 5.6509 5.6509 5.6509 5.6509 5.9726 5.9726 5.9726 5.9726 6.0309 6.0309 6.0309 6.0309 10.4708 10.4708 10.4708 10.4708 10.6935 10.6935 10.6935 10.6935 10.9297 10.9297 10.9297 10.9297 11.8144 11.8144 11.8144 11.8144 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 ( 8707 PWs) bands (ev): -6.7101 -6.7101 -6.3057 -6.3057 -5.8565 -5.8565 -5.6001 -5.6001 -5.5647 -5.5647 -5.3957 -5.3957 -5.2617 -5.2617 -5.2598 -5.2598 -1.1616 -1.1616 -0.9938 -0.9938 -0.9027 -0.9027 -0.8408 -0.8408 0.0397 0.0397 0.3002 0.3002 0.4396 0.4396 0.5661 0.5661 0.7188 0.7188 0.7757 0.7757 0.9295 0.9295 1.2840 1.2840 1.6922 1.6922 1.9130 1.9130 2.4486 2.4486 2.6477 2.6477 2.9115 2.9115 3.0732 3.0732 3.3881 3.3881 3.4857 3.4857 3.8272 3.8272 3.9417 3.9417 4.0668 4.0668 4.4620 4.4620 4.7990 4.7990 4.8882 4.8882 4.9423 4.9423 5.1248 5.1248 5.4665 5.4665 5.5508 5.5508 5.5979 5.5979 5.9873 5.9873 6.0444 6.0444 6.3216 6.3216 10.0819 10.0819 10.1038 10.1038 10.3988 10.3988 10.5211 10.5211 10.7110 10.7110 10.7671 10.7671 11.7187 11.7187 12.2444 12.2444 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 ( 8716 PWs) bands (ev): -6.8215 -6.8215 -6.2067 -6.2067 -5.8870 -5.8870 -5.5244 -5.5244 -5.4678 -5.4678 -5.4009 -5.4009 -5.3543 -5.3543 -5.2421 -5.2421 -1.1494 -1.1494 -0.9631 -0.9631 -0.8903 -0.8903 -0.8370 -0.8370 0.0113 0.0113 0.3319 0.3319 0.4287 0.4287 0.4822 0.4822 0.6952 0.6952 0.7764 0.7764 0.8030 0.8030 1.3184 1.3184 1.3555 1.3555 1.9252 1.9252 2.1852 2.1852 2.7016 2.7016 2.7145 2.7145 2.8150 2.8150 3.7884 3.7884 3.9192 3.9192 3.9795 3.9795 4.0447 4.0447 4.1033 4.1033 4.5772 4.5772 4.6789 4.6789 5.0568 5.0568 5.2980 5.2980 5.4249 5.4249 5.4636 5.4636 5.5274 5.5274 5.6807 5.6807 5.7290 5.7290 5.9614 5.9614 6.5745 6.5745 9.5906 9.5906 10.0823 10.0823 10.2075 10.2075 10.2733 10.2733 10.3887 10.3887 10.6541 10.6541 11.7796 11.7796 12.0898 12.0899 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 ( 8728 PWs) bands (ev): -6.4762 -6.4762 -6.4682 -6.4682 -5.8665 -5.8665 -5.8627 -5.8627 -5.3606 -5.3606 -5.3599 -5.3599 -5.3054 -5.3054 -5.3034 -5.3034 -1.1924 -1.1924 -0.9871 -0.9871 -0.8847 -0.8847 -0.8747 -0.8747 0.0544 0.0544 0.3015 0.3015 0.5844 0.5844 0.5939 0.5939 0.6032 0.6032 0.7683 0.7683 1.1090 1.1090 1.1328 1.1328 2.2816 2.2816 2.2995 2.2995 2.5745 2.5745 2.5985 2.5985 2.9867 2.9867 3.1784 3.1784 3.1809 3.1809 3.2318 3.2318 3.3097 3.3097 3.3458 3.3458 4.4799 4.4799 4.5157 4.5157 4.8124 4.8124 4.8176 4.8176 4.9991 4.9991 5.0616 5.0616 5.1677 5.1677 5.2125 5.2125 5.6705 5.6705 5.7434 5.7434 6.0380 6.0380 6.1516 6.1516 10.4193 10.4193 10.4411 10.4411 10.8789 10.8789 10.9193 10.9193 11.0180 11.0180 11.0204 11.0204 11.7200 11.7200 12.1790 12.1790 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 7.4009 ev ! total energy = -387.76346119 Ry Harris-Foulkes estimate = -387.76346119 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.55647904 Ry hartree contribution = 71.11994174 Ry xc contribution = -115.65599462 Ry ewald contribution = -302.67092927 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Al2HgS4.save init_run : 3.12s CPU 3.38s WALL ( 1 calls) electrons : 93.27s CPU 98.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.36s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 76.38s CPU 77.27s WALL ( 11 calls) sum_band : 13.19s CPU 15.18s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.17s CPU 0.18s WALL ( 11 calls) newd : 3.54s CPU 5.57s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 299 calls) cegterg : 70.89s CPU 71.67s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.33s WALL ( 143 calls) addusdens : 2.38s CPU 4.29s WALL ( 11 calls) Called by *egterg: h_psi : 45.20s CPU 45.62s WALL ( 713 calls) s_psi : 5.64s CPU 5.63s WALL ( 713 calls) g_psi : 0.12s CPU 0.09s WALL ( 557 calls) cdiaghg : 14.78s CPU 14.96s WALL ( 687 calls) cegterg:over : 2.77s CPU 2.83s WALL ( 557 calls) cegterg:upda : 2.32s CPU 2.33s WALL ( 557 calls) cegterg:last : 0.71s CPU 0.72s WALL ( 143 calls) cdiaghg:chol : 0.94s CPU 0.93s WALL ( 687 calls) cdiaghg:inve : 0.64s CPU 0.68s WALL ( 687 calls) cdiaghg:para : 1.23s CPU 1.27s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 33.56s CPU 33.90s WALL ( 713 calls) h_psi:vnl : 11.55s CPU 11.61s WALL ( 713 calls) add_vuspsi : 6.30s CPU 6.32s WALL ( 713 calls) General routines calbec : 6.94s CPU 7.01s WALL ( 856 calls) fft : 0.44s CPU 0.41s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 35.46s CPU 35.88s WALL ( 200576 calls) interpolate : 0.12s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 12.22s CPU 12.30s WALL ( 200999 calls) PWSCF : 1m40.77s CPU 1m48.43s WALL This run was terminated on: 19:16:44 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=