Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:49 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sn.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 band group 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 64 29 9 2987 926 159 Max 65 30 10 2992 956 162 Sum 4627 2135 657 215219 67537 11567 bravais-lattice index = 14 lattice parameter (alat) = 12.5603 a.u. unit-cell volume = 1502.0030 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 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)= 12.560343 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.268267 celldm(5)= -0.268267 celldm(6)= -0.463465 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.463465 0.886115 0.000000 ) a(3) = ( -0.268267 -0.443058 0.855414 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.523031 0.584512 ) b(2) = ( 0.000000 1.128522 0.584512 ) b(3) = ( 0.000000 0.000000 1.169025 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 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. # 4 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 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 0.2922562), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5845125), wk = 0.0156250 k( 4) = ( 0.0000000 0.2821304 0.1461281), wk = 0.0625000 k( 5) = ( 0.0000000 0.2821304 0.4383844), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5642608 -0.2922562), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5642608 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1307576 0.1461281), wk = 0.0625000 k( 9) = ( 0.2500000 0.1307576 0.4383844), wk = 0.0625000 k( 10) = ( 0.2500000 0.4128880 0.2922562), wk = 0.0625000 k( 11) = ( 0.2500000 0.4128880 0.5845125), wk = 0.0312500 k( 12) = ( 0.2500000 0.4128880 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4335032 -0.1461281), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4335032 -0.7306406), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1513728 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1513728 0.2922562), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1513728 -0.5845125), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2615153 -0.2922562), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2615153 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0206151 -0.1461281), wk = 0.0625000 k( 21) = ( -0.5000000 0.0206151 -0.7306406), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8257761 -0.5845125), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8257761 -0.2922562), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8257761 -1.1690250), wk = 0.0156250 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 215219 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 67537 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 234, 92) NL pseudopotentials 0.34 Mb ( 117, 192) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2990) G-vector shells 0.01 Mb ( 1414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 234, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 75.99456, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 3.4 total cpu time spent up to now is 40.1 secs total energy = -578.88596501 Ry Harris-Foulkes estimate = -579.09303069 Ry estimated scf accuracy < 0.29329251 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 4.3 total cpu time spent up to now is 55.5 secs total energy = -578.96084358 Ry Harris-Foulkes estimate = -579.05772327 Ry estimated scf accuracy < 0.17190801 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -578.98842578 Ry Harris-Foulkes estimate = -579.00617070 Ry estimated scf accuracy < 0.28003075 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs total energy = -578.98715053 Ry Harris-Foulkes estimate = -579.01845891 Ry estimated scf accuracy < 1.57056676 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 93.7 secs total energy = -579.00330061 Ry Harris-Foulkes estimate = -579.00375935 Ry estimated scf accuracy < 0.00128366 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 7.0 total cpu time spent up to now is 112.7 secs total energy = -579.00326910 Ry Harris-Foulkes estimate = -579.00386537 Ry estimated scf accuracy < 0.02458645 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 124.5 secs total energy = -579.00359681 Ry Harris-Foulkes estimate = -579.00364131 Ry estimated scf accuracy < 0.00150408 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 1.7 total cpu time spent up to now is 135.4 secs total energy = -579.00361603 Ry Harris-Foulkes estimate = -579.00361679 Ry estimated scf accuracy < 0.00000447 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 152.2 secs total energy = -579.00360819 Ry Harris-Foulkes estimate = -579.00362854 Ry estimated scf accuracy < 0.00092901 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 166.3 secs total energy = -579.00361851 Ry Harris-Foulkes estimate = -579.00361936 Ry estimated scf accuracy < 0.00001767 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 178.0 secs total energy = -579.00361879 Ry Harris-Foulkes estimate = -579.00361887 Ry estimated scf accuracy < 0.00000211 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 189.2 secs total energy = -579.00361885 Ry Harris-Foulkes estimate = -579.00361886 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-11, avg # of iterations = 4.6 total cpu time spent up to now is 205.1 secs total energy = -579.00361887 Ry Harris-Foulkes estimate = -579.00361888 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.2 total cpu time spent up to now is 218.9 secs total energy = -579.00361887 Ry Harris-Foulkes estimate = -579.00361888 Ry estimated scf accuracy < 0.00000036 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 231.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8419 PWs) bands (ev): -15.1564 -15.1564 -15.1491 -15.1491 -14.1562 -14.1562 -14.1134 -14.1134 -14.1038 -14.1038 -6.3795 -6.3795 -5.3161 -5.3161 -5.1791 -5.1791 -5.1057 -5.1057 -4.8593 -4.8593 -4.7122 -4.7122 -4.6864 -4.6864 -4.6193 -4.6193 -2.7538 -2.7538 -2.6458 -2.6458 -2.5783 -2.5783 -2.5715 -2.5715 -2.5082 -2.5082 -2.4967 -2.4967 -0.5235 -0.5235 -0.2306 -0.2306 0.1991 0.1991 1.3281 1.3281 1.4950 1.4950 1.5391 1.5391 1.9041 1.9041 2.8658 2.8658 3.1806 3.1806 3.2513 3.2513 3.2843 3.2843 3.2934 3.2934 4.1060 4.1060 4.1772 4.1772 4.3345 4.3345 5.8303 5.8303 6.2522 6.2522 6.2602 6.2602 6.3303 6.3303 9.0349 9.0349 9.7955 9.7955 10.0004 10.0004 10.5447 10.5447 11.1940 11.1940 11.8801 11.8801 12.0788 12.0788 12.5510 12.5510 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 0.0000 0.0000 0.0000 0.0000 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 0.2923 ( 8430 PWs) bands (ev): -15.1564 -15.1564 -15.1490 -15.1490 -14.1561 -14.1560 -14.1134 -14.1134 -14.1037 -14.1037 -6.2747 -6.2737 -5.3335 -5.3305 -5.2326 -5.2250 -5.1170 -5.0904 -4.8594 -4.8592 -4.7569 -4.7413 -4.7022 -4.6973 -4.6583 -4.6300 -2.7538 -2.7536 -2.6712 -2.6651 -2.5765 -2.5755 -2.5687 -2.5680 -2.5128 -2.5127 -2.5093 -2.4985 -0.5791 -0.4434 -0.2527 -0.2489 0.0749 0.2714 1.2039 1.2138 1.3821 1.4548 1.4958 1.5214 1.6087 1.7322 2.6613 2.6988 2.7560 2.7683 3.0555 3.0674 3.6252 3.6416 3.8177 3.8215 4.6120 4.6493 4.8248 4.8322 5.0383 5.0758 5.4815 5.4889 5.9710 6.0274 6.4558 6.5299 6.6139 6.6384 8.6962 8.7328 9.1437 9.1721 9.4340 9.4633 10.6747 10.7861 11.0309 11.0810 11.0870 11.1973 11.5663 11.6048 12.1966 12.2344 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5845 ( 8464 PWs) bands (ev): -15.1563 -15.1563 -15.1489 -15.1489 -14.1560 -14.1560 -14.1134 -14.1134 -14.1037 -14.1037 -6.1368 -6.1368 -5.3822 -5.3822 -5.3127 -5.3127 -5.0706 -5.0706 -4.8592 -4.8592 -4.7837 -4.7837 -4.7002 -4.7002 -4.6816 -4.6816 -2.7535 -2.7535 -2.6833 -2.6833 -2.5813 -2.5813 -2.5662 -2.5662 -2.5166 -2.5166 -2.5096 -2.5096 -0.4899 -0.4899 -0.2751 -0.2751 0.1890 0.1890 0.9481 0.9481 1.3678 1.3678 1.4804 1.4804 1.6128 1.6128 2.4283 2.4283 2.4853 2.4853 3.3188 3.3188 3.8791 3.8791 4.5013 4.5013 4.6482 4.6482 5.1940 5.1940 5.5818 5.5818 5.9643 5.9643 6.1556 6.1556 6.3232 6.3232 6.5813 6.5813 8.4408 8.4408 8.7624 8.7624 8.9882 8.9882 10.1373 10.1373 10.2127 10.2127 10.6115 10.6115 12.1125 12.1125 12.2262 12.2262 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 0.0000 0.0000 0.0000 0.0000 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 0.2821 0.1461 ( 8430 PWs) bands (ev): -15.1563 -15.1562 -15.1490 -15.1490 -14.1561 -14.1560 -14.1132 -14.1131 -14.1037 -14.1037 -6.2294 -6.2285 -5.3789 -5.3715 -5.1977 -5.1885 -5.1635 -5.1419 -4.8411 -4.8399 -4.7508 -4.7417 -4.7039 -4.6866 -4.6814 -4.6560 -2.7257 -2.7252 -2.6444 -2.6390 -2.5882 -2.5848 -2.5657 -2.5644 -2.5451 -2.5413 -2.5378 -2.5297 -0.5019 -0.4297 -0.3059 -0.2827 0.1621 0.2741 1.0561 1.1969 1.3283 1.3879 1.5067 1.5632 1.8264 1.8627 2.2199 2.2705 2.6673 2.6982 3.3354 3.3684 3.3883 3.4380 3.8402 3.9231 4.7787 4.8191 4.8942 4.9621 5.4596 5.5364 5.6079 5.6546 5.9685 6.0392 6.0791 6.1316 6.5127 6.5430 8.9773 9.0021 9.3107 9.3552 9.6650 9.7452 10.3373 10.4931 10.6830 10.9233 11.1396 11.1859 11.4603 11.5142 12.0175 12.1554 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 0.0000 0.0000 0.0000 0.0000 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 0.2821 0.4384 ( 8444 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1560 -14.1559 -14.1131 -14.1131 -14.1037 -14.1037 -6.0892 -6.0880 -5.3965 -5.3907 -5.2931 -5.2836 -5.1498 -5.1352 -4.8383 -4.8364 -4.7730 -4.7646 -4.7404 -4.7225 -4.6995 -4.6748 -2.7243 -2.7236 -2.6653 -2.6588 -2.5817 -2.5780 -2.5705 -2.5688 -2.5558 -2.5509 -2.5391 -2.5318 -0.5037 -0.4384 -0.3262 -0.3093 0.1786 0.2919 0.9526 1.0701 1.3017 1.3334 1.4334 1.5078 1.6065 1.6937 2.0063 2.0367 2.4745 2.4915 3.6335 3.6817 4.0898 4.1340 4.2751 4.3356 4.9619 4.9927 5.1450 5.1827 5.5056 5.5458 5.7550 5.8130 5.9150 5.9465 6.2548 6.2838 6.6190 6.6396 8.3765 8.4014 9.0849 9.1859 9.7003 9.7334 9.9616 10.1575 10.4180 10.5744 11.0580 11.1614 11.3395 11.4560 11.6561 11.7714 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5643-0.2923 ( 8442 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0076 -6.0076 -5.5010 -5.5010 -5.2147 -5.2147 -5.2077 -5.2077 -4.7936 -4.7936 -4.7896 -4.7896 -4.7307 -4.7307 -4.7030 -4.7030 -2.6472 -2.6472 -2.6432 -2.6432 -2.6101 -2.6101 -2.6006 -2.6006 -2.5695 -2.5695 -2.5654 -2.5654 -0.4074 -0.4074 -0.3809 -0.3809 0.2920 0.2920 1.0422 1.0422 1.2698 1.2698 1.3656 1.3656 1.7420 1.7420 1.9074 1.9074 2.3255 2.3255 3.8173 3.8173 3.9132 3.9132 4.5206 4.5206 4.8936 4.8936 5.3287 5.3287 5.5818 5.5818 6.0049 6.0049 6.0708 6.0708 6.2676 6.2676 6.4348 6.4348 8.6523 8.6523 8.9962 8.9962 9.9713 9.9713 10.0783 10.0783 10.6814 10.6814 10.8728 10.8728 11.3592 11.3592 11.5278 11.5278 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5643 0.0000 ( 8438 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0143 -6.0124 -5.4832 -5.4761 -5.2383 -5.2252 -5.2091 -5.1980 -4.8053 -4.8045 -4.7756 -4.7725 -4.7471 -4.7279 -4.7185 -4.6897 -2.6513 -2.6494 -2.6407 -2.6385 -2.6175 -2.6099 -2.5953 -2.5942 -2.5815 -2.5775 -2.5594 -2.5581 -0.4217 -0.3983 -0.3868 -0.3751 0.2958 0.3055 1.0352 1.0871 1.1944 1.2821 1.3268 1.4797 1.6770 1.6885 1.9472 1.9524 2.3527 2.3795 3.6078 3.6098 3.8978 3.9575 4.5579 4.6205 4.9756 5.0528 5.3206 5.3733 5.6272 5.6790 5.7193 5.7764 6.1908 6.2406 6.2700 6.2836 6.4273 6.4485 8.4534 8.4883 9.1135 9.1354 9.7490 9.9011 10.2605 10.3517 10.6114 10.6503 10.9373 10.9411 11.2176 11.2545 11.5534 11.6449 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 0.0000 0.0000 0.0000 0.0000 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 0.1308 0.1461 ( 8430 PWs) bands (ev): -15.1563 -15.1562 -15.1490 -15.1490 -14.1561 -14.1560 -14.1132 -14.1131 -14.1037 -14.1037 -6.2294 -6.2285 -5.3789 -5.3715 -5.1977 -5.1885 -5.1635 -5.1419 -4.8411 -4.8399 -4.7508 -4.7417 -4.7039 -4.6866 -4.6814 -4.6560 -2.7257 -2.7252 -2.6444 -2.6390 -2.5882 -2.5848 -2.5657 -2.5644 -2.5451 -2.5413 -2.5378 -2.5297 -0.5019 -0.4297 -0.3059 -0.2827 0.1621 0.2741 1.0561 1.1969 1.3283 1.3879 1.5067 1.5632 1.8264 1.8627 2.2199 2.2705 2.6673 2.6982 3.3354 3.3684 3.3883 3.4380 3.8402 3.9231 4.7787 4.8191 4.8942 4.9621 5.4596 5.5364 5.6079 5.6546 5.9685 6.0392 6.0791 6.1316 6.5127 6.5430 8.9773 9.0021 9.3107 9.3552 9.6650 9.7452 10.3373 10.4931 10.6830 10.9233 11.1396 11.1859 11.4603 11.5142 12.0175 12.1554 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 0.0000 0.0000 0.0000 0.0000 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 0.1308 0.4384 ( 8444 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1560 -14.1559 -14.1131 -14.1131 -14.1037 -14.1037 -6.0892 -6.0880 -5.3965 -5.3907 -5.2931 -5.2836 -5.1498 -5.1352 -4.8383 -4.8364 -4.7730 -4.7646 -4.7404 -4.7225 -4.6995 -4.6748 -2.7243 -2.7236 -2.6653 -2.6588 -2.5817 -2.5780 -2.5705 -2.5688 -2.5558 -2.5509 -2.5391 -2.5318 -0.5037 -0.4384 -0.3262 -0.3093 0.1786 0.2919 0.9526 1.0701 1.3017 1.3334 1.4334 1.5078 1.6065 1.6937 2.0063 2.0367 2.4745 2.4915 3.6335 3.6817 4.0898 4.1340 4.2751 4.3356 4.9619 4.9927 5.1450 5.1827 5.5056 5.5458 5.7550 5.8130 5.9150 5.9465 6.2548 6.2838 6.6190 6.6396 8.3765 8.4014 9.0849 9.1859 9.7003 9.7334 9.9616 10.1575 10.4180 10.5744 11.0580 11.1614 11.3395 11.4560 11.6561 11.7714 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 0.0000 0.0000 0.0000 0.0000 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 0.4129 0.2923 ( 8438 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0143 -6.0124 -5.4831 -5.4761 -5.2383 -5.2252 -5.2091 -5.1980 -4.8053 -4.8045 -4.7756 -4.7725 -4.7471 -4.7279 -4.7185 -4.6897 -2.6513 -2.6494 -2.6407 -2.6385 -2.6175 -2.6099 -2.5953 -2.5942 -2.5815 -2.5775 -2.5594 -2.5581 -0.4217 -0.3983 -0.3868 -0.3751 0.2958 0.3055 1.0352 1.0871 1.1944 1.2821 1.3268 1.4797 1.6770 1.6885 1.9472 1.9524 2.3527 2.3795 3.6078 3.6098 3.8978 3.9575 4.5579 4.6205 4.9756 5.0528 5.3206 5.3733 5.6272 5.6790 5.7193 5.7764 6.1908 6.2406 6.2701 6.2836 6.4273 6.4485 8.4534 8.4883 9.1135 9.1354 9.7490 9.9011 10.2605 10.3517 10.6114 10.6503 10.9373 10.9411 11.2176 11.2545 11.5534 11.6450 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 0.0000 0.0000 0.0000 0.0000 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 0.4129 0.5845 ( 8384 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -5.9887 -5.9887 -5.4746 -5.4746 -5.2413 -5.2413 -5.2246 -5.2246 -4.8004 -4.8004 -4.7881 -4.7881 -4.7332 -4.7332 -4.7123 -4.7123 -2.6476 -2.6476 -2.6461 -2.6461 -2.6074 -2.6074 -2.5944 -2.5944 -2.5793 -2.5793 -2.5650 -2.5650 -0.4007 -0.4007 -0.3962 -0.3962 0.3319 0.3319 1.0974 1.0974 1.2256 1.2256 1.5945 1.5945 1.6037 1.6037 1.6893 1.6893 2.3715 2.3715 4.1909 4.1909 4.2748 4.2748 4.4061 4.4061 4.8344 4.8344 4.9295 4.9295 5.4710 5.4710 5.9820 5.9820 5.9821 5.9821 6.2348 6.2348 6.2501 6.2501 8.5808 8.5808 8.8805 8.8805 10.4410 10.4410 10.4741 10.4741 11.0976 11.0976 11.1624 11.1624 11.3669 11.3669 11.6277 11.6277 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 0.0000 0.0000 0.0000 0.0000 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 0.4129-0.0000 ( 8450 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0459 -6.0459 -5.4460 -5.4460 -5.2359 -5.2359 -5.1954 -5.1954 -4.8115 -4.8115 -4.7685 -4.7685 -4.7313 -4.7313 -4.7021 -4.7021 -2.6537 -2.6537 -2.6297 -2.6297 -2.6218 -2.6218 -2.6006 -2.6006 -2.5771 -2.5771 -2.5516 -2.5516 -0.4250 -0.4250 -0.3650 -0.3650 0.2801 0.2801 1.0673 1.0673 1.1552 1.1552 1.3920 1.3920 1.7321 1.7321 2.1385 2.1385 2.5633 2.5633 3.2226 3.2226 3.2793 3.2793 4.7680 4.7680 5.4027 5.4027 5.4567 5.4567 5.6040 5.6040 6.0646 6.0646 6.1945 6.1945 6.3029 6.3029 6.6269 6.6269 8.4647 8.4647 9.0939 9.0939 9.4689 9.4689 9.7324 9.7324 10.6372 10.6372 11.0467 11.0467 11.4696 11.4696 11.4902 11.4902 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4335-0.1461 ( 8444 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1560 -14.1559 -14.1131 -14.1131 -14.1037 -14.1037 -6.0892 -6.0880 -5.3965 -5.3907 -5.2931 -5.2836 -5.1498 -5.1352 -4.8383 -4.8364 -4.7730 -4.7646 -4.7404 -4.7225 -4.6995 -4.6748 -2.7243 -2.7236 -2.6653 -2.6588 -2.5817 -2.5780 -2.5705 -2.5688 -2.5558 -2.5509 -2.5391 -2.5318 -0.5037 -0.4384 -0.3262 -0.3093 0.1786 0.2919 0.9526 1.0701 1.3017 1.3334 1.4334 1.5078 1.6065 1.6937 2.0063 2.0367 2.4745 2.4915 3.6335 3.6817 4.0898 4.1340 4.2751 4.3356 4.9619 4.9927 5.1450 5.1827 5.5056 5.5458 5.7550 5.8130 5.9150 5.9465 6.2548 6.2838 6.6190 6.6396 8.3764 8.4014 9.0849 9.1859 9.7003 9.7334 9.9616 10.1575 10.4180 10.5744 11.0580 11.1614 11.3395 11.4560 11.6561 11.7714 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4335-0.7306 ( 8426 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1558 -14.1558 -14.1131 -14.1131 -14.1037 -14.1036 -5.9767 -5.9760 -5.3984 -5.3933 -5.2647 -5.2546 -5.2385 -5.2335 -4.8319 -4.8294 -4.7819 -4.7774 -4.7712 -4.7566 -4.7190 -4.6939 -2.7216 -2.7209 -2.6798 -2.6731 -2.5859 -2.5855 -2.5758 -2.5702 -2.5671 -2.5577 -2.5339 -2.5284 -0.5145 -0.4646 -0.3391 -0.3249 0.1412 0.2446 0.7417 0.8490 1.2195 1.3126 1.3735 1.3818 1.6228 1.7048 1.7452 1.8001 2.7540 2.7702 3.9042 3.9279 4.2580 4.2784 4.4428 4.4651 5.0915 5.1041 5.3159 5.3898 5.6083 5.7543 6.0026 6.0313 6.2068 6.2499 6.3152 6.4006 6.8566 6.8787 8.3668 8.4659 9.0999 9.2901 9.3191 9.3835 9.4771 9.6242 9.6617 9.8168 10.8656 10.9744 11.2455 11.3118 11.5369 11.6154 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1514 0.0000 ( 8430 PWs) bands (ev): -15.1564 -15.1564 -15.1490 -15.1490 -14.1561 -14.1560 -14.1134 -14.1134 -14.1037 -14.1037 -6.2747 -6.2737 -5.3335 -5.3305 -5.2326 -5.2250 -5.1170 -5.0904 -4.8594 -4.8592 -4.7569 -4.7413 -4.7022 -4.6973 -4.6583 -4.6300 -2.7538 -2.7536 -2.6712 -2.6651 -2.5765 -2.5755 -2.5687 -2.5680 -2.5128 -2.5127 -2.5093 -2.4985 -0.5791 -0.4434 -0.2527 -0.2489 0.0749 0.2714 1.2039 1.2138 1.3821 1.4548 1.4958 1.5214 1.6087 1.7322 2.6613 2.6988 2.7560 2.7683 3.0555 3.0674 3.6252 3.6416 3.8177 3.8215 4.6120 4.6493 4.8248 4.8321 5.0383 5.0758 5.4815 5.4889 5.9710 6.0274 6.4558 6.5299 6.6139 6.6384 8.6962 8.7328 9.1437 9.1721 9.4340 9.4633 10.6747 10.7861 11.0309 11.0810 11.0870 11.1973 11.5663 11.6048 12.1966 12.2344 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1514 0.2923 ( 8465 PWs) bands (ev): -15.1564 -15.1563 -15.1490 -15.1489 -14.1560 -14.1559 -14.1134 -14.1134 -14.1037 -14.1037 -6.1766 -6.1752 -5.3363 -5.3314 -5.2107 -5.2039 -5.1826 -5.1689 -4.8596 -4.8589 -4.7658 -4.7582 -4.7407 -4.7237 -4.6822 -4.6493 -2.7539 -2.7535 -2.6881 -2.6811 -2.5748 -2.5726 -2.5704 -2.5703 -2.5255 -2.5188 -2.5129 -2.5003 -0.5918 -0.4277 -0.2713 -0.2638 0.0014 0.2451 0.9545 1.0630 1.2848 1.3438 1.4021 1.4628 1.5771 1.6840 2.2191 2.2529 3.1703 3.1819 3.2136 3.2259 3.6422 3.6832 4.4129 4.4236 4.7233 4.7371 5.3635 5.3809 5.5491 5.5809 5.6725 5.6852 5.7654 5.9184 5.9961 6.1518 6.7222 6.7295 8.6147 8.6169 8.9670 9.0386 9.1579 9.1645 10.6151 10.6666 10.7890 10.8293 10.9363 11.1175 11.2727 11.3534 11.6606 11.6611 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1514-0.5845 ( 8428 PWs) bands (ev): -15.1563 -15.1563 -15.1489 -15.1489 -14.1559 -14.1558 -14.1134 -14.1133 -14.1036 -14.1036 -6.0492 -6.0480 -5.3454 -5.3398 -5.3112 -5.2976 -5.1547 -5.1545 -4.8595 -4.8586 -4.7837 -4.7808 -4.7545 -4.7410 -4.7070 -4.6837 -2.7540 -2.7535 -2.6986 -2.6945 -2.5805 -2.5776 -2.5710 -2.5700 -2.5340 -2.5256 -2.5132 -2.5052 -0.5360 -0.4608 -0.3013 -0.2868 0.0521 0.1602 0.6702 0.8039 1.2427 1.3071 1.3936 1.3942 1.6162 1.6522 1.9336 1.9744 3.1886 3.1942 3.4810 3.4995 4.4204 4.4686 4.4697 4.4986 4.9990 5.0191 5.1532 5.1745 5.6078 5.7088 5.9740 6.0333 6.0699 6.1899 6.1972 6.2268 6.8630 6.8784 7.9210 7.9301 8.8245 8.8481 9.4368 9.4632 10.1280 10.1375 10.2853 10.3324 10.5275 10.5292 11.3174 11.3274 11.4986 11.5292 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2615-0.2923 ( 8442 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0076 -6.0076 -5.5010 -5.5010 -5.2147 -5.2147 -5.2077 -5.2077 -4.7936 -4.7936 -4.7896 -4.7896 -4.7307 -4.7307 -4.7030 -4.7030 -2.6472 -2.6472 -2.6432 -2.6432 -2.6101 -2.6101 -2.6006 -2.6006 -2.5695 -2.5695 -2.5654 -2.5654 -0.4074 -0.4074 -0.3809 -0.3809 0.2920 0.2920 1.0422 1.0422 1.2698 1.2698 1.3656 1.3656 1.7420 1.7420 1.9074 1.9074 2.3255 2.3255 3.8173 3.8173 3.9132 3.9132 4.5206 4.5206 4.8936 4.8936 5.3287 5.3287 5.5818 5.5818 6.0048 6.0048 6.0708 6.0708 6.2676 6.2676 6.4348 6.4348 8.6523 8.6523 8.9962 8.9962 9.9713 9.9713 10.0783 10.0783 10.6814 10.6814 10.8728 10.8728 11.3592 11.3592 11.5278 11.5278 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2615 0.0000 ( 8438 PWs) bands (ev): -15.1561 -15.1561 -15.1489 -15.1489 -14.1559 -14.1559 -14.1129 -14.1129 -14.1037 -14.1037 -6.0143 -6.0124 -5.4832 -5.4761 -5.2383 -5.2252 -5.2091 -5.1980 -4.8053 -4.8045 -4.7756 -4.7725 -4.7471 -4.7279 -4.7185 -4.6897 -2.6513 -2.6494 -2.6407 -2.6385 -2.6175 -2.6099 -2.5953 -2.5942 -2.5815 -2.5775 -2.5594 -2.5581 -0.4217 -0.3983 -0.3868 -0.3751 0.2958 0.3055 1.0352 1.0871 1.1944 1.2821 1.3268 1.4797 1.6770 1.6885 1.9472 1.9524 2.3527 2.3795 3.6078 3.6098 3.8978 3.9575 4.5579 4.6205 4.9756 5.0528 5.3206 5.3733 5.6272 5.6790 5.7193 5.7764 6.1908 6.2406 6.2701 6.2836 6.4273 6.4485 8.4534 8.4883 9.1135 9.1354 9.7490 9.9011 10.2605 10.3517 10.6114 10.6503 10.9373 10.9411 11.2176 11.2545 11.5534 11.6449 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0206-0.1461 ( 8444 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1560 -14.1559 -14.1131 -14.1131 -14.1037 -14.1037 -6.0892 -6.0880 -5.3965 -5.3907 -5.2931 -5.2836 -5.1498 -5.1352 -4.8383 -4.8364 -4.7730 -4.7646 -4.7404 -4.7225 -4.6995 -4.6748 -2.7243 -2.7236 -2.6653 -2.6588 -2.5817 -2.5780 -2.5705 -2.5688 -2.5558 -2.5509 -2.5391 -2.5318 -0.5037 -0.4384 -0.3262 -0.3093 0.1786 0.2919 0.9526 1.0701 1.3017 1.3334 1.4334 1.5078 1.6065 1.6937 2.0063 2.0367 2.4745 2.4915 3.6335 3.6817 4.0898 4.1340 4.2751 4.3356 4.9619 4.9927 5.1450 5.1827 5.5056 5.5458 5.7550 5.8130 5.9150 5.9465 6.2548 6.2838 6.6190 6.6396 8.3764 8.4014 9.0849 9.1859 9.7003 9.7334 9.9616 10.1575 10.4180 10.5744 11.0580 11.1614 11.3395 11.4560 11.6561 11.7714 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0206-0.7306 ( 8426 PWs) bands (ev): -15.1562 -15.1562 -15.1489 -15.1489 -14.1558 -14.1558 -14.1131 -14.1131 -14.1037 -14.1036 -5.9767 -5.9760 -5.3984 -5.3933 -5.2647 -5.2546 -5.2385 -5.2335 -4.8319 -4.8294 -4.7819 -4.7774 -4.7712 -4.7566 -4.7190 -4.6939 -2.7216 -2.7209 -2.6798 -2.6731 -2.5859 -2.5855 -2.5758 -2.5702 -2.5671 -2.5577 -2.5339 -2.5284 -0.5145 -0.4646 -0.3391 -0.3249 0.1412 0.2446 0.7417 0.8490 1.2195 1.3126 1.3735 1.3818 1.6228 1.7048 1.7452 1.8001 2.7540 2.7702 3.9042 3.9279 4.2580 4.2784 4.4428 4.4651 5.0915 5.1041 5.3159 5.3898 5.6083 5.7543 6.0026 6.0313 6.2068 6.2499 6.3152 6.4006 6.8566 6.8787 8.3668 8.4659 9.0999 9.2901 9.3191 9.3835 9.4771 9.6242 9.6617 9.8168 10.8656 10.9744 11.2455 11.3118 11.5369 11.6153 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8258-0.5845 ( 8464 PWs) bands (ev): -15.1563 -15.1563 -15.1489 -15.1489 -14.1560 -14.1560 -14.1134 -14.1134 -14.1037 -14.1037 -6.1368 -6.1368 -5.3822 -5.3822 -5.3127 -5.3127 -5.0706 -5.0706 -4.8592 -4.8592 -4.7837 -4.7837 -4.7002 -4.7002 -4.6816 -4.6816 -2.7535 -2.7535 -2.6833 -2.6833 -2.5813 -2.5813 -2.5662 -2.5662 -2.5166 -2.5166 -2.5096 -2.5096 -0.4899 -0.4899 -0.2751 -0.2751 0.1890 0.1890 0.9481 0.9481 1.3678 1.3678 1.4804 1.4804 1.6128 1.6128 2.4283 2.4283 2.4853 2.4853 3.3188 3.3188 3.8791 3.8791 4.5013 4.5013 4.6482 4.6482 5.1940 5.1940 5.5818 5.5818 5.9643 5.9643 6.1556 6.1556 6.3232 6.3232 6.5813 6.5813 8.4408 8.4408 8.7624 8.7624 8.9882 8.9882 10.1373 10.1373 10.2127 10.2127 10.6115 10.6115 12.1125 12.1125 12.2262 12.2262 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8258-0.2923 ( 8428 PWs) bands (ev): -15.1563 -15.1563 -15.1489 -15.1489 -14.1559 -14.1558 -14.1134 -14.1133 -14.1036 -14.1036 -6.0492 -6.0480 -5.3454 -5.3398 -5.3112 -5.2976 -5.1547 -5.1544 -4.8595 -4.8586 -4.7837 -4.7808 -4.7545 -4.7410 -4.7070 -4.6837 -2.7540 -2.7535 -2.6986 -2.6945 -2.5805 -2.5776 -2.5710 -2.5700 -2.5340 -2.5256 -2.5132 -2.5052 -0.5360 -0.4608 -0.3013 -0.2868 0.0521 0.1602 0.6702 0.8039 1.2427 1.3071 1.3936 1.3942 1.6162 1.6522 1.9336 1.9744 3.1886 3.1942 3.4810 3.4995 4.4204 4.4686 4.4697 4.4986 4.9990 5.0191 5.1532 5.1745 5.6078 5.7088 5.9740 6.0333 6.0699 6.1899 6.1972 6.2268 6.8630 6.8784 7.9210 7.9301 8.8245 8.8481 9.4368 9.4632 10.1280 10.1375 10.2853 10.3324 10.5275 10.5292 11.3174 11.3274 11.4986 11.5292 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8258-1.1690 ( 8422 PWs) bands (ev): -15.1563 -15.1563 -15.1488 -15.1488 -14.1557 -14.1557 -14.1134 -14.1134 -14.1036 -14.1036 -5.9352 -5.9352 -5.2982 -5.2982 -5.2971 -5.2971 -5.2675 -5.2675 -4.8590 -4.8590 -4.7788 -4.7788 -4.7754 -4.7754 -4.7316 -4.7316 -2.7540 -2.7540 -2.7064 -2.7064 -2.5821 -2.5821 -2.5749 -2.5749 -2.5391 -2.5391 -2.5105 -2.5105 -0.4933 -0.4933 -0.3332 -0.3332 0.0496 0.0496 0.5126 0.5126 1.2214 1.2214 1.3215 1.3215 1.6401 1.6401 1.7615 1.7615 3.8215 3.8215 4.0998 4.0998 4.3914 4.3914 4.4980 4.4980 5.1551 5.1551 5.1621 5.1621 5.3114 5.3114 6.1654 6.1654 6.2396 6.2396 6.3648 6.3648 7.2815 7.2815 7.7029 7.7029 9.1897 9.1897 9.5921 9.5921 9.8229 9.8229 10.1260 10.1260 10.4716 10.4716 10.6465 10.6465 11.2454 11.2454 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 0.0000 0.0000 0.0000 0.0000 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 7.4921 ev ! total energy = -579.00361887 Ry Harris-Foulkes estimate = -579.00361887 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.52269938 Ry hartree contribution = 129.44171346 Ry xc contribution = -170.26808531 Ry ewald contribution = -378.65454764 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Tl2SnHgSe4.save init_run : 11.06s CPU 5.86s WALL ( 1 calls) electrons : 359.15s CPU 216.02s WALL ( 1 calls) Called by init_run: wfcinit : 8.76s CPU 4.55s WALL ( 1 calls) potinit : 0.45s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 286.06s CPU 177.25s WALL ( 16 calls) sum_band : 65.08s CPU 34.54s WALL ( 16 calls) v_of_rho : 0.71s CPU 0.38s WALL ( 16 calls) v_h : 0.05s CPU 0.02s WALL ( 16 calls) v_xc : 0.66s CPU 0.35s WALL ( 16 calls) newd : 6.64s CPU 3.52s WALL ( 16 calls) mix_rho : 0.64s CPU 0.32s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.29s WALL ( 792 calls) cegterg : 280.87s CPU 174.45s WALL ( 384 calls) Called by sum_band: sum_band:bec : 6.50s CPU 3.29s WALL ( 384 calls) addusdens : 4.00s CPU 2.42s WALL ( 16 calls) Called by *egterg: h_psi : 201.89s CPU 115.65s WALL ( 1539 calls) s_psi : 9.77s CPU 5.73s WALL ( 1539 calls) g_psi : 0.13s CPU 0.07s WALL ( 1131 calls) cdiaghg : 55.31s CPU 42.95s WALL ( 1491 calls) cegterg:over : 7.54s CPU 5.29s WALL ( 1131 calls) cegterg:upda : 4.95s CPU 3.15s WALL ( 1131 calls) cegterg:last : 1.14s CPU 1.12s WALL ( 384 calls) cdiaghg:chol : 1.99s CPU 1.64s WALL ( 1491 calls) cdiaghg:inve : 1.35s CPU 1.09s WALL ( 1491 calls) cdiaghg:para : 3.55s CPU 2.75s WALL ( 2982 calls) Called by h_psi: h_psi:vloc : 185.08s CPU 105.95s WALL ( 1539 calls) h_psi:vnl : 16.53s CPU 9.54s WALL ( 1539 calls) add_vuspsi : 9.27s CPU 5.25s WALL ( 1539 calls) General routines calbec : 10.84s CPU 6.09s WALL ( 1923 calls) fft : 2.12s CPU 1.13s WALL ( 490 calls) ffts : 0.16s CPU 0.09s WALL ( 128 calls) fftw : 224.71s CPU 126.54s WALL ( 420000 calls) interpolate : 0.50s CPU 0.28s WALL ( 128 calls) Parallel routines fft_scatter : 171.70s CPU 97.29s WALL ( 420618 calls) PWSCF : 6m19.88s CPU 4m 2.25s WALL This run was terminated on: 23:20:51 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=