Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:20: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 34 9 4237 1116 165 Max 83 35 10 4244 1136 172 Sum 5971 2479 685 305387 81211 12039 bravais-lattice index = 14 lattice parameter (alat) = 14.4474 a.u. unit-cell volume = 2132.3310 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 14.447406 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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) In 13.00 114.81800 In( 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 =( 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: 305387 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 81211 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 288, 148) NL pseudopotentials 1.05 Mb ( 144, 476) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4238) G-vector shells 0.01 Mb ( 1220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 288, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 123.98786, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 72.1 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.2 total cpu time spent up to now is 26.7 secs total energy = -927.52249082 Ry Harris-Foulkes estimate = -928.16560613 Ry estimated scf accuracy < 0.88709434 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 3.9 total cpu time spent up to now is 39.5 secs total energy = -927.72644725 Ry Harris-Foulkes estimate = -928.09707156 Ry estimated scf accuracy < 0.67988766 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.2 total cpu time spent up to now is 49.7 secs total energy = -927.88951816 Ry Harris-Foulkes estimate = -927.91285282 Ry estimated scf accuracy < 0.04728791 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 4.7 total cpu time spent up to now is 62.3 secs total energy = -927.90345999 Ry Harris-Foulkes estimate = -927.90459092 Ry estimated scf accuracy < 0.00334217 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 6.5 total cpu time spent up to now is 80.3 secs total energy = -927.90492204 Ry Harris-Foulkes estimate = -927.90504150 Ry estimated scf accuracy < 0.00022356 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 3.0 total cpu time spent up to now is 91.4 secs total energy = -927.90496649 Ry Harris-Foulkes estimate = -927.90496956 Ry estimated scf accuracy < 0.00001120 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-09, avg # of iterations = 5.0 total cpu time spent up to now is 104.8 secs total energy = -927.90497116 Ry Harris-Foulkes estimate = -927.90497101 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 5.0 total cpu time spent up to now is 118.8 secs total energy = -927.90497138 Ry Harris-Foulkes estimate = -927.90497140 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 2.8 total cpu time spent up to now is 129.4 secs total energy = -927.90497140 Ry Harris-Foulkes estimate = -927.90497141 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 4.0 total cpu time spent up to now is 140.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -7.4551 -7.4551 -7.4551 -7.4551 -7.4425 -7.4425 -7.2046 -7.2046 -7.1639 -7.1639 -7.1639 -7.1639 -7.1103 -7.1103 -7.1103 -7.1103 -6.5543 -6.5543 -6.5461 -6.5461 -6.5169 -6.5169 -6.5168 -6.5168 -6.3479 -6.3479 -6.3479 -6.3479 -6.2726 -6.2726 -6.2726 -6.2726 -6.2521 -6.2521 -6.2207 -6.2207 -6.1892 -6.1892 -6.1892 -6.1892 -6.0421 -6.0421 -5.2217 -5.2217 -4.8382 -4.8382 -4.8356 -4.8356 -4.8355 -4.8355 -3.7741 -3.7741 -3.7692 -3.7692 -3.7692 -3.7692 0.1164 0.1164 0.1164 0.1164 0.1666 0.1666 0.1666 0.1666 0.9870 0.9870 1.1989 1.1989 1.2886 1.2886 1.2886 1.2886 1.4651 1.4651 1.6844 1.6844 1.6844 1.6844 1.7208 1.7208 1.8629 1.8629 1.9479 1.9479 1.9479 1.9479 3.1896 3.1896 3.1896 3.1896 4.5664 4.5664 4.5838 4.5838 4.5838 4.5838 4.9452 4.9452 5.0440 5.0440 5.0440 5.0440 6.4528 6.4528 6.5816 6.5816 6.5816 6.5816 6.5895 6.5895 6.6405 6.6405 6.6405 6.6405 6.7094 6.7094 6.7094 6.7094 6.7181 6.7181 6.7570 6.7570 6.7570 6.7570 7.6236 7.6236 8.2070 8.2070 9.2060 9.2060 9.2681 9.2681 9.2682 9.2682 10.0292 10.0292 11.1174 11.1174 11.2736 11.2736 11.2736 11.2736 12.4226 12.4226 13.0993 13.0993 13.0994 13.0994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 10153 PWs) bands (ev): -7.4486 -7.4486 -7.4141 -7.4141 -7.4030 -7.4030 -7.2114 -7.2114 -7.1758 -7.1758 -7.1742 -7.1742 -7.1338 -7.1338 -7.1102 -7.1102 -6.5561 -6.5561 -6.5234 -6.5234 -6.5128 -6.5128 -6.5098 -6.5098 -6.3951 -6.3951 -6.3598 -6.3598 -6.3095 -6.3095 -6.2846 -6.2846 -6.2486 -6.2486 -6.2213 -6.2213 -6.2003 -6.2003 -6.1970 -6.1970 -5.9885 -5.9885 -5.3366 -5.3366 -4.9183 -4.9183 -4.6620 -4.6620 -4.6605 -4.6605 -3.9176 -3.9176 -3.9156 -3.9156 -3.7553 -3.7553 0.0119 0.0119 0.1084 0.1084 0.1108 0.1108 0.1611 0.1611 1.0916 1.0916 1.2593 1.2593 1.2624 1.2624 1.4226 1.4226 1.5834 1.5834 1.7287 1.7287 1.8539 1.8539 1.9199 1.9199 1.9716 1.9716 2.0813 2.0813 2.2621 2.2621 3.3135 3.3135 3.3194 3.3194 4.1690 4.1690 4.4834 4.4834 4.4952 4.4952 4.8584 4.8584 4.9541 4.9541 5.0915 5.0915 5.2406 5.2406 5.7049 5.7049 6.1350 6.1350 6.1622 6.1622 6.3179 6.3179 6.3906 6.3906 6.5932 6.5932 6.6010 6.6010 6.6877 6.6877 6.8177 6.8177 6.8514 6.8514 8.7319 8.7319 9.0746 9.0746 9.6171 9.6171 9.6923 9.6923 9.6964 9.6964 10.3652 10.3652 11.5063 11.5063 11.8529 11.8529 11.9233 11.9233 12.3664 12.3664 12.6445 12.6445 12.9316 12.9316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 10140 PWs) bands (ev): -7.4461 -7.4461 -7.3513 -7.3513 -7.3210 -7.3210 -7.2712 -7.2712 -7.2177 -7.2177 -7.1752 -7.1752 -7.1471 -7.1471 -7.1099 -7.1099 -6.5681 -6.5681 -6.5245 -6.5245 -6.4777 -6.4777 -6.4709 -6.4709 -6.4556 -6.4556 -6.4102 -6.4102 -6.3229 -6.3229 -6.2902 -6.2902 -6.2372 -6.2372 -6.2291 -6.2291 -6.2095 -6.2095 -6.2008 -6.2008 -5.8636 -5.8636 -5.5539 -5.5539 -4.9552 -4.9552 -4.3414 -4.3414 -4.3347 -4.3347 -4.2180 -4.2180 -4.2135 -4.2135 -3.7513 -3.7513 -0.0492 -0.0492 0.0578 0.0578 0.1177 0.1177 0.1422 0.1422 1.0942 1.0942 1.2575 1.2575 1.3153 1.3153 1.6543 1.6543 1.7448 1.7448 1.7973 1.7973 1.8526 1.8526 1.9654 1.9654 2.2167 2.2167 2.2714 2.2714 3.2175 3.2175 3.3088 3.3088 3.3116 3.3116 3.6725 3.6725 4.2302 4.2302 4.5212 4.5212 4.5831 4.5831 4.7821 4.7821 4.8405 4.8405 4.9020 4.9020 5.1821 5.1821 5.6674 5.6674 5.7550 5.7550 6.0400 6.0400 6.1147 6.1147 6.4354 6.4354 6.6097 6.6097 6.6975 6.6975 6.8623 6.8623 6.8806 6.8806 9.4081 9.4081 9.4285 9.4285 10.2004 10.2004 10.2376 10.2376 10.2482 10.2482 10.5042 10.5042 11.7687 11.7687 11.9398 11.9398 12.0933 12.0933 12.7096 12.7096 12.9535 12.9535 13.2518 13.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 10153 PWs) bands (ev): -7.4485 -7.4485 -7.4141 -7.4141 -7.4030 -7.4030 -7.2114 -7.2114 -7.1758 -7.1758 -7.1742 -7.1742 -7.1338 -7.1338 -7.1102 -7.1102 -6.5561 -6.5561 -6.5234 -6.5234 -6.5128 -6.5128 -6.5098 -6.5098 -6.3951 -6.3951 -6.3598 -6.3598 -6.3095 -6.3095 -6.2846 -6.2846 -6.2486 -6.2486 -6.2213 -6.2213 -6.2003 -6.2003 -6.1970 -6.1970 -5.9885 -5.9885 -5.3366 -5.3366 -4.9182 -4.9182 -4.6620 -4.6620 -4.6605 -4.6605 -3.9176 -3.9176 -3.9156 -3.9156 -3.7553 -3.7553 0.0119 0.0119 0.1084 0.1084 0.1108 0.1108 0.1611 0.1611 1.0916 1.0916 1.2593 1.2593 1.2624 1.2624 1.4227 1.4227 1.5834 1.5834 1.7287 1.7287 1.8539 1.8539 1.9199 1.9199 1.9716 1.9716 2.0813 2.0813 2.2621 2.2621 3.3135 3.3135 3.3194 3.3194 4.1690 4.1690 4.4834 4.4834 4.4952 4.4952 4.8585 4.8585 4.9541 4.9541 5.0915 5.0915 5.2406 5.2406 5.7049 5.7049 6.1350 6.1350 6.1622 6.1622 6.3179 6.3179 6.3906 6.3906 6.5931 6.5931 6.6010 6.6010 6.6877 6.6877 6.8178 6.8178 6.8514 6.8514 8.7319 8.7319 9.0746 9.0746 9.6171 9.6171 9.6923 9.6923 9.6964 9.6964 10.3652 10.3652 11.5063 11.5063 11.8529 11.8529 11.9233 11.9233 12.3664 12.3664 12.6445 12.6445 12.9316 12.9316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 10197 PWs) bands (ev): -7.4162 -7.4162 -7.4130 -7.4130 -7.4072 -7.4072 -7.2105 -7.2105 -7.1902 -7.1902 -7.1743 -7.1743 -7.1260 -7.1260 -7.1232 -7.1232 -6.5410 -6.5410 -6.5288 -6.5288 -6.5159 -6.5159 -6.5141 -6.5141 -6.3912 -6.3912 -6.3743 -6.3743 -6.3100 -6.3100 -6.3070 -6.3070 -6.2464 -6.2464 -6.2223 -6.2223 -6.2030 -6.2030 -6.2009 -6.2009 -5.9633 -5.9633 -5.3495 -5.3495 -4.7525 -4.7525 -4.7508 -4.7508 -4.7153 -4.7153 -4.0018 -4.0018 -3.8196 -3.8196 -3.8167 -3.8167 0.0295 0.0295 0.0345 0.0345 0.1060 0.1060 0.1691 0.1691 1.1168 1.1168 1.2834 1.2834 1.3313 1.3313 1.4250 1.4250 1.6552 1.6552 1.8290 1.8290 1.8537 1.8537 1.8963 1.8963 2.0774 2.0774 2.0871 2.0871 2.2835 2.2835 3.3395 3.3395 3.5394 3.5394 4.1587 4.1587 4.4105 4.4105 4.4299 4.4299 4.5836 4.5836 5.0618 5.0618 5.1285 5.1285 5.1560 5.1560 5.3573 5.3573 5.8981 5.8981 6.0291 6.0291 6.1085 6.1085 6.4487 6.4487 6.4890 6.4890 6.6305 6.6305 6.6804 6.6804 6.7137 6.7137 6.7590 6.7590 9.1707 9.1707 9.3721 9.3721 9.6690 9.6690 9.9056 9.9056 9.9342 9.9342 10.4598 10.4598 11.8023 11.8023 11.9159 11.9159 12.0827 12.0827 12.3760 12.3760 12.7665 12.7665 12.8668 12.8668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 10165 PWs) bands (ev): -7.4104 -7.4104 -7.3521 -7.3521 -7.3305 -7.3305 -7.2642 -7.2642 -7.2266 -7.2266 -7.1791 -7.1791 -7.1494 -7.1494 -7.1177 -7.1177 -6.5591 -6.5591 -6.5237 -6.5237 -6.4988 -6.4988 -6.4791 -6.4791 -6.4485 -6.4485 -6.3970 -6.3970 -6.3407 -6.3407 -6.3116 -6.3116 -6.2395 -6.2395 -6.2235 -6.2235 -6.2141 -6.2141 -6.2059 -6.2059 -5.8197 -5.8197 -5.5336 -5.5336 -4.8955 -4.8955 -4.5546 -4.5546 -4.4094 -4.4094 -4.1938 -4.1938 -3.9901 -3.9901 -3.8393 -3.8393 -0.0610 -0.0610 0.0509 0.0509 0.0994 0.0994 0.1442 0.1442 1.1533 1.1533 1.2512 1.2512 1.3687 1.3687 1.6007 1.6007 1.6952 1.6952 1.8357 1.8357 1.8841 1.8841 2.0809 2.0809 2.2889 2.2889 2.6306 2.6306 2.8837 2.8837 3.4961 3.4961 3.7111 3.7111 3.8191 3.8191 3.8952 3.8952 4.2251 4.2251 4.2889 4.2889 4.5712 4.5712 4.7887 4.7887 5.1183 5.1183 5.3454 5.3454 5.5533 5.5533 5.7699 5.7699 5.9292 5.9292 5.9827 5.9827 6.2532 6.2532 6.4281 6.4281 6.4504 6.4504 6.6510 6.6510 6.8917 6.8917 9.8399 9.8399 9.9163 9.9163 10.3655 10.3655 10.4718 10.4718 10.4846 10.4846 10.7291 10.7291 11.9852 11.9852 12.3885 12.3885 12.5562 12.5562 12.6725 12.6725 12.8481 12.8481 13.1590 13.1590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 10165 PWs) bands (ev): -7.4223 -7.4223 -7.3845 -7.3845 -7.3365 -7.3365 -7.2511 -7.2511 -7.2097 -7.2097 -7.1657 -7.1657 -7.1555 -7.1555 -7.1140 -7.1140 -6.5619 -6.5619 -6.5246 -6.5246 -6.5016 -6.5016 -6.4755 -6.4755 -6.4464 -6.4464 -6.3802 -6.3802 -6.3356 -6.3356 -6.3039 -6.3039 -6.2436 -6.2436 -6.2217 -6.2217 -6.2109 -6.2109 -6.2038 -6.2038 -5.8830 -5.8830 -5.4633 -5.4633 -4.9459 -4.9459 -4.6063 -4.6063 -4.3373 -4.3373 -4.2163 -4.2163 -3.9154 -3.9154 -3.8504 -3.8504 -0.0518 -0.0518 0.0670 0.0670 0.1112 0.1112 0.1470 0.1470 1.1642 1.1642 1.2453 1.2453 1.2698 1.2698 1.5522 1.5522 1.7404 1.7404 1.7858 1.7858 1.8538 1.8538 1.9701 1.9701 2.4157 2.4157 2.4498 2.4498 2.6012 2.6012 3.4786 3.4786 3.5089 3.5089 3.7641 3.7641 4.2366 4.2366 4.3078 4.3078 4.5725 4.5725 4.6596 4.6596 4.7030 4.7030 5.2754 5.2754 5.3768 5.3768 5.6270 5.6270 5.9896 5.9896 6.1660 6.1660 6.2517 6.2517 6.2695 6.2695 6.3261 6.3261 6.3640 6.3640 6.6065 6.6065 6.9483 6.9483 9.4988 9.4988 9.7757 9.7757 10.1643 10.1643 10.2067 10.2067 10.2991 10.2991 10.6471 10.6471 11.9951 11.9951 12.2090 12.2090 12.3867 12.3867 12.6024 12.6024 12.7793 12.7793 12.9013 12.9013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 10140 PWs) bands (ev): -7.4460 -7.4460 -7.3513 -7.3513 -7.3210 -7.3210 -7.2712 -7.2712 -7.2177 -7.2177 -7.1752 -7.1752 -7.1470 -7.1470 -7.1099 -7.1099 -6.5681 -6.5681 -6.5245 -6.5245 -6.4777 -6.4777 -6.4709 -6.4709 -6.4556 -6.4556 -6.4102 -6.4102 -6.3229 -6.3229 -6.2902 -6.2902 -6.2372 -6.2372 -6.2291 -6.2291 -6.2095 -6.2095 -6.2008 -6.2008 -5.8636 -5.8636 -5.5539 -5.5539 -4.9551 -4.9551 -4.3414 -4.3414 -4.3347 -4.3347 -4.2180 -4.2180 -4.2135 -4.2135 -3.7512 -3.7512 -0.0492 -0.0492 0.0578 0.0578 0.1177 0.1177 0.1422 0.1422 1.0942 1.0942 1.2575 1.2575 1.3153 1.3153 1.6543 1.6543 1.7448 1.7448 1.7973 1.7973 1.8526 1.8526 1.9654 1.9654 2.2168 2.2168 2.2714 2.2714 3.2175 3.2175 3.3089 3.3089 3.3116 3.3116 3.6725 3.6725 4.2303 4.2303 4.5212 4.5212 4.5831 4.5831 4.7821 4.7821 4.8405 4.8405 4.9020 4.9020 5.1821 5.1821 5.6674 5.6674 5.7550 5.7550 6.0400 6.0400 6.1147 6.1147 6.4354 6.4354 6.6097 6.6097 6.6975 6.6975 6.8624 6.8624 6.8806 6.8806 9.4081 9.4081 9.4285 9.4285 10.2004 10.2004 10.2376 10.2376 10.2482 10.2482 10.5042 10.5042 11.7687 11.7687 11.9398 11.9398 12.0933 12.0933 12.7096 12.7096 12.9535 12.9535 13.2518 13.2518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 10165 PWs) bands (ev): -7.4104 -7.4104 -7.3521 -7.3521 -7.3305 -7.3305 -7.2642 -7.2642 -7.2266 -7.2266 -7.1791 -7.1791 -7.1494 -7.1494 -7.1177 -7.1177 -6.5591 -6.5591 -6.5236 -6.5236 -6.4988 -6.4988 -6.4791 -6.4791 -6.4485 -6.4485 -6.3970 -6.3970 -6.3407 -6.3407 -6.3116 -6.3116 -6.2394 -6.2394 -6.2235 -6.2235 -6.2140 -6.2140 -6.2059 -6.2059 -5.8197 -5.8197 -5.5336 -5.5336 -4.8954 -4.8954 -4.5546 -4.5546 -4.4094 -4.4094 -4.1939 -4.1939 -3.9901 -3.9901 -3.8393 -3.8393 -0.0610 -0.0610 0.0509 0.0509 0.0994 0.0994 0.1442 0.1442 1.1533 1.1533 1.2513 1.2513 1.3687 1.3687 1.6007 1.6007 1.6952 1.6952 1.8357 1.8357 1.8841 1.8841 2.0809 2.0809 2.2889 2.2889 2.6306 2.6306 2.8837 2.8837 3.4961 3.4961 3.7111 3.7111 3.8191 3.8191 3.8952 3.8952 4.2251 4.2251 4.2889 4.2889 4.5712 4.5712 4.7887 4.7887 5.1183 5.1183 5.3454 5.3454 5.5533 5.5533 5.7699 5.7699 5.9292 5.9292 5.9827 5.9827 6.2532 6.2532 6.4281 6.4281 6.4504 6.4504 6.6510 6.6510 6.8917 6.8917 9.8399 9.8399 9.9163 9.9163 10.3655 10.3655 10.4718 10.4718 10.4846 10.4846 10.7291 10.7291 11.9852 11.9852 12.3885 12.3885 12.5562 12.5562 12.6725 12.6725 12.8481 12.8481 13.1590 13.1590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 10190 PWs) bands (ev): -7.3595 -7.3595 -7.3595 -7.3595 -7.3053 -7.3053 -7.3053 -7.3053 -7.2130 -7.2130 -7.2130 -7.2130 -7.1330 -7.1330 -7.1330 -7.1330 -6.5279 -6.5279 -6.5279 -6.5279 -6.5099 -6.5099 -6.5098 -6.5098 -6.4219 -6.4219 -6.4219 -6.4219 -6.3377 -6.3377 -6.3377 -6.3377 -6.2282 -6.2282 -6.2282 -6.2282 -6.2128 -6.2128 -6.2128 -6.2128 -5.6735 -5.6735 -5.6735 -5.6735 -4.6634 -4.6634 -4.6634 -4.6634 -4.4152 -4.4152 -4.4151 -4.4151 -3.8724 -3.8724 -3.8724 -3.8724 -0.0279 -0.0279 -0.0279 -0.0279 0.1202 0.1202 0.1202 0.1202 1.2112 1.2112 1.2112 1.2112 1.5516 1.5516 1.5516 1.5516 1.7882 1.7882 1.7882 1.7882 2.1209 2.1209 2.1209 2.1209 2.3358 2.3358 2.3358 2.3358 3.3615 3.3615 3.3615 3.3615 3.8470 3.8470 3.8470 3.8470 4.0674 4.0674 4.0674 4.0674 4.4859 4.4859 4.4859 4.4859 4.6291 4.6291 4.6291 4.6291 5.2998 5.2998 5.2998 5.2998 5.4332 5.4332 5.4333 5.4333 6.0784 6.0784 6.0784 6.0784 6.6444 6.6444 6.6444 6.6444 6.7743 6.7743 6.7743 6.7743 10.1159 10.1159 10.1159 10.1159 10.6771 10.6771 10.6771 10.6771 10.7754 10.7754 10.7754 10.7754 12.2112 12.2112 12.2112 12.2112 12.6380 12.6380 12.6380 12.6380 13.6927 13.6927 13.6927 13.6927 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 10165 PWs) bands (ev): -7.4104 -7.4104 -7.3521 -7.3521 -7.3305 -7.3305 -7.2642 -7.2642 -7.2266 -7.2266 -7.1791 -7.1791 -7.1494 -7.1494 -7.1177 -7.1177 -6.5591 -6.5591 -6.5236 -6.5236 -6.4988 -6.4988 -6.4791 -6.4791 -6.4485 -6.4485 -6.3970 -6.3970 -6.3407 -6.3407 -6.3116 -6.3116 -6.2394 -6.2394 -6.2235 -6.2235 -6.2140 -6.2140 -6.2059 -6.2059 -5.8197 -5.8197 -5.5336 -5.5336 -4.8954 -4.8954 -4.5546 -4.5546 -4.4094 -4.4094 -4.1939 -4.1939 -3.9902 -3.9902 -3.8393 -3.8393 -0.0610 -0.0610 0.0509 0.0509 0.0994 0.0994 0.1442 0.1442 1.1533 1.1533 1.2512 1.2512 1.3687 1.3687 1.6007 1.6007 1.6952 1.6952 1.8357 1.8357 1.8841 1.8841 2.0809 2.0809 2.2889 2.2889 2.6306 2.6306 2.8837 2.8837 3.4962 3.4962 3.7111 3.7111 3.8191 3.8191 3.8952 3.8952 4.2251 4.2251 4.2889 4.2889 4.5712 4.5712 4.7887 4.7887 5.1183 5.1183 5.3454 5.3454 5.5533 5.5533 5.7699 5.7699 5.9292 5.9292 5.9827 5.9827 6.2532 6.2532 6.4281 6.4281 6.4504 6.4504 6.6510 6.6510 6.8918 6.8918 9.8399 9.8399 9.9163 9.9163 10.3655 10.3655 10.4718 10.4718 10.4846 10.4846 10.7291 10.7291 11.9852 11.9852 12.3885 12.3885 12.5562 12.5562 12.6725 12.6725 12.8481 12.8481 13.1590 13.1590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 10165 PWs) bands (ev): -7.4223 -7.4223 -7.3845 -7.3845 -7.3365 -7.3365 -7.2512 -7.2512 -7.2097 -7.2097 -7.1657 -7.1657 -7.1554 -7.1554 -7.1140 -7.1140 -6.5619 -6.5619 -6.5246 -6.5246 -6.5016 -6.5016 -6.4755 -6.4755 -6.4464 -6.4464 -6.3802 -6.3802 -6.3356 -6.3356 -6.3039 -6.3039 -6.2436 -6.2436 -6.2217 -6.2217 -6.2109 -6.2109 -6.2038 -6.2038 -5.8830 -5.8830 -5.4633 -5.4633 -4.9459 -4.9459 -4.6063 -4.6063 -4.3373 -4.3373 -4.2164 -4.2164 -3.9154 -3.9154 -3.8504 -3.8504 -0.0518 -0.0518 0.0670 0.0670 0.1112 0.1112 0.1470 0.1470 1.1642 1.1642 1.2453 1.2453 1.2698 1.2698 1.5522 1.5522 1.7404 1.7404 1.7858 1.7858 1.8538 1.8538 1.9701 1.9701 2.4157 2.4157 2.4498 2.4498 2.6012 2.6012 3.4787 3.4787 3.5089 3.5089 3.7641 3.7641 4.2366 4.2366 4.3078 4.3078 4.5724 4.5724 4.6596 4.6596 4.7030 4.7030 5.2754 5.2754 5.3768 5.3768 5.6270 5.6270 5.9897 5.9897 6.1660 6.1660 6.2517 6.2517 6.2695 6.2695 6.3261 6.3261 6.3640 6.3640 6.6065 6.6065 6.9483 6.9483 9.4988 9.4988 9.7757 9.7757 10.1643 10.1643 10.2067 10.2067 10.2991 10.2991 10.6471 10.6471 11.9951 11.9951 12.2090 12.2090 12.3867 12.3867 12.6024 12.6024 12.7793 12.7793 12.9013 12.9013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 10132 PWs) bands (ev): -7.3753 -7.3753 -7.3528 -7.3528 -7.2952 -7.2952 -7.2947 -7.2947 -7.2391 -7.2391 -7.1922 -7.1922 -7.1519 -7.1519 -7.1192 -7.1192 -6.5601 -6.5601 -6.5239 -6.5239 -6.4905 -6.4905 -6.4863 -6.4863 -6.4530 -6.4530 -6.4002 -6.4002 -6.3598 -6.3598 -6.3124 -6.3124 -6.2374 -6.2374 -6.2274 -6.2274 -6.2140 -6.2140 -6.2097 -6.2097 -5.6792 -5.6792 -5.6609 -5.6609 -4.7739 -4.7739 -4.7592 -4.7592 -4.2269 -4.2269 -4.2265 -4.2265 -3.9639 -3.9639 -3.9615 -3.9615 -0.0807 -0.0807 0.0618 0.0618 0.1074 0.1074 0.1171 0.1171 1.2082 1.2082 1.2233 1.2233 1.3946 1.3946 1.6563 1.6563 1.6796 1.6796 1.8021 1.8021 1.9151 1.9151 1.9710 1.9710 2.9161 2.9161 2.9836 2.9836 3.0403 3.0403 3.1346 3.1346 3.6987 3.6987 3.7348 3.7348 3.9783 3.9783 3.9998 3.9998 4.0881 4.0881 4.1367 4.1367 4.9683 4.9683 5.0270 5.0270 5.4643 5.4643 5.4922 5.4922 5.8246 5.8246 5.8456 5.8456 6.0204 6.0204 6.0362 6.0362 6.1851 6.1851 6.2519 6.2519 6.6963 6.6963 6.7594 6.7594 10.1572 10.1572 10.1803 10.1803 10.6875 10.6875 10.7122 10.7122 10.7567 10.7567 10.7612 10.7612 12.1121 12.1121 12.6226 12.6226 12.8496 12.8496 12.8946 12.8946 13.2968 13.2968 13.3967 13.3967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2599 ev ! total energy = -927.90497141 Ry Harris-Foulkes estimate = -927.90497141 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.36263187 Ry hartree contribution = 218.71701759 Ry xc contribution = -290.16987835 Ry ewald contribution = -594.08947877 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file In2HgS4.save init_run : 4.00s CPU 4.21s WALL ( 1 calls) electrons : 130.36s CPU 133.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.29s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 111.56s CPU 112.41s WALL ( 11 calls) sum_band : 15.90s CPU 17.18s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.16s CPU 0.17s WALL ( 11 calls) newd : 2.73s CPU 3.83s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 299 calls) cegterg : 108.02s CPU 108.79s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.43s CPU 2.43s WALL ( 143 calls) addusdens : 1.36s CPU 2.54s WALL ( 11 calls) Called by *egterg: h_psi : 62.67s CPU 63.47s WALL ( 719 calls) s_psi : 8.28s CPU 8.24s WALL ( 719 calls) g_psi : 0.06s CPU 0.07s WALL ( 563 calls) cdiaghg : 29.87s CPU 30.04s WALL ( 693 calls) cegterg:over : 4.20s CPU 4.15s WALL ( 563 calls) cegterg:upda : 2.69s CPU 2.66s WALL ( 563 calls) cegterg:last : 1.03s CPU 0.96s WALL ( 143 calls) cdiaghg:chol : 1.24s CPU 1.34s WALL ( 693 calls) cdiaghg:inve : 1.03s CPU 1.06s WALL ( 693 calls) cdiaghg:para : 2.20s CPU 2.24s WALL ( 1386 calls) Called by h_psi: h_psi:vloc : 49.28s CPU 50.08s WALL ( 719 calls) h_psi:vnl : 13.26s CPU 13.26s WALL ( 719 calls) add_vuspsi : 7.00s CPU 6.97s WALL ( 719 calls) General routines calbec : 8.40s CPU 8.44s WALL ( 862 calls) fft : 0.54s CPU 0.50s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 54.40s CPU 55.22s WALL ( 279544 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 35.12s CPU 35.66s WALL ( 279967 calls) PWSCF : 2m21.84s CPU 2m26.69s WALL This run was terminated on: 23:22:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=