Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:50 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 69 32 9 3386 1042 175 Max 70 33 10 3392 1081 182 Sum 5027 2313 703 244047 76441 12897 bravais-lattice index = 14 lattice parameter (alat) = 13.1006 a.u. unit-cell volume = 1702.7302 (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)= 13.100650 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.266449 celldm(5)= -0.266449 celldm(6)= -0.467102 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.467102 0.884203 0.000000 ) a(3) = ( -0.266449 -0.442102 0.856476 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.528274 0.583788 ) b(2) = ( 0.000000 1.130961 0.583788 ) b(3) = ( 0.000000 0.000000 1.167575 ) 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 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 PseudoPot. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 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 0.2918938), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5837876), wk = 0.0156250 k( 4) = ( 0.0000000 0.2827404 0.1459469), wk = 0.0625000 k( 5) = ( 0.0000000 0.2827404 0.4378407), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5654807 -0.2918938), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5654807 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1320686 0.1459469), wk = 0.0625000 k( 9) = ( 0.2500000 0.1320686 0.4378407), wk = 0.0625000 k( 10) = ( 0.2500000 0.4148090 0.2918938), wk = 0.0625000 k( 11) = ( 0.2500000 0.4148090 0.5837876), wk = 0.0312500 k( 12) = ( 0.2500000 0.4148090 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4334121 -0.1459469), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4334121 -0.7297345), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1506718 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1506718 0.2918938), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1506718 -0.5837876), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2641372 -0.2918938), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2641372 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0186032 -0.1459469), wk = 0.0625000 k( 21) = ( -0.5000000 0.0186032 -0.7297345), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8296179 -0.5837876), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8296179 -0.2918938), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8296179 -1.1675751), 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: 244047 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 76441 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 274, 92) NL pseudopotentials 0.57 Mb ( 137, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3391) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 274, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 75.99399, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 11.5 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 = 1.95E-04, avg # of iterations = 6.1 total cpu time spent up to now is 40.9 secs total energy = -609.78594605 Ry Harris-Foulkes estimate = -609.87907724 Ry estimated scf accuracy < 0.14138412 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 3.3 total cpu time spent up to now is 53.6 secs total energy = -609.81763416 Ry Harris-Foulkes estimate = -609.86413159 Ry estimated scf accuracy < 0.08056713 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -609.83673201 Ry Harris-Foulkes estimate = -609.83923153 Ry estimated scf accuracy < 0.00523359 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 4.3 total cpu time spent up to now is 81.2 secs total energy = -609.81018358 Ry Harris-Foulkes estimate = -609.86361313 Ry estimated scf accuracy < 2.81871177 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 3.0 total cpu time spent up to now is 93.9 secs total energy = -609.83866972 Ry Harris-Foulkes estimate = -609.83921949 Ry estimated scf accuracy < 0.00481936 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 1.5 total cpu time spent up to now is 103.5 secs total energy = -609.83889212 Ry Harris-Foulkes estimate = -609.83892015 Ry estimated scf accuracy < 0.00009355 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.5 total cpu time spent up to now is 117.2 secs total energy = -609.83855409 Ry Harris-Foulkes estimate = -609.83931262 Ry estimated scf accuracy < 0.03723743 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 129.2 secs total energy = -609.83893118 Ry Harris-Foulkes estimate = -609.83893385 Ry estimated scf accuracy < 0.00002162 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 139.3 secs total energy = -609.83893229 Ry Harris-Foulkes estimate = -609.83893258 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 153.3 secs total energy = -609.83893166 Ry Harris-Foulkes estimate = -609.83893354 Ry estimated scf accuracy < 0.00008295 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 165.6 secs total energy = -609.83893264 Ry Harris-Foulkes estimate = -609.83893272 Ry estimated scf accuracy < 0.00000169 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.8 secs total energy = -609.83893268 Ry Harris-Foulkes estimate = -609.83893268 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 4.0 total cpu time spent up to now is 189.1 secs total energy = -609.83893268 Ry Harris-Foulkes estimate = -609.83893269 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 200.2 secs total energy = -609.83893268 Ry Harris-Foulkes estimate = -609.83893268 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 210.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9607 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9941 -13.9941 -13.9750 -13.9750 -13.9603 -13.9603 -4.7999 -4.7999 -4.7640 -4.7640 -4.7536 -4.7536 -4.7529 -4.7529 -4.7026 -4.7026 -3.4170 -3.4170 -3.2448 -3.2448 -3.1064 -3.1064 -2.6609 -2.6609 -2.5338 -2.5338 -2.5057 -2.5057 -2.4298 -2.4298 -2.4163 -2.4163 -2.3930 -2.3930 -0.3911 -0.3911 -0.2179 -0.2179 0.3781 0.3781 1.4282 1.4282 1.5318 1.5318 1.6022 1.6022 2.0578 2.0578 2.9984 2.9984 3.1455 3.1455 3.3177 3.3177 3.4305 3.4305 3.5933 3.5933 4.0784 4.0784 4.1164 4.1164 4.3965 4.3965 5.8463 5.8463 6.5693 6.5693 6.8435 6.8435 7.0241 7.0241 9.0273 9.0273 9.8137 9.8137 10.4324 10.4324 10.5204 10.5204 11.0693 11.0693 11.6290 11.6290 11.7409 11.7409 12.0498 12.0498 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 0.2919 ( 9581 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7846 -4.7834 -4.7645 -4.7641 -4.7482 -4.7463 -4.7415 -4.7409 -4.5771 -4.5748 -3.4879 -3.4824 -3.3012 -3.3005 -3.1473 -3.1166 -2.6611 -2.6609 -2.5471 -2.5380 -2.5343 -2.5341 -2.4715 -2.4684 -2.4422 -2.4329 -2.4202 -2.4158 -0.4713 -0.3272 -0.2540 -0.2358 0.2671 0.4746 1.3003 1.3455 1.4831 1.4862 1.5340 1.5693 1.7773 1.7896 2.5322 2.5526 2.9562 2.9801 3.4347 3.4458 3.6997 3.7086 4.0571 4.0714 4.5567 4.5908 4.8729 4.8904 5.1198 5.1547 5.6012 5.6421 6.4255 6.5087 6.9306 7.0677 7.0800 7.1434 8.6767 8.7099 8.9972 9.0751 9.6663 9.6677 10.4544 10.5148 10.6146 10.6560 10.9705 10.9957 11.3453 11.4666 11.5153 11.7130 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 0.0000-0.5838 ( 9548 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7806 -4.7806 -4.7606 -4.7606 -4.7456 -4.7456 -4.7343 -4.7343 -4.3546 -4.3546 -3.6831 -3.6831 -3.3528 -3.3528 -3.1236 -3.1236 -2.6611 -2.6611 -2.5814 -2.5814 -2.5356 -2.5356 -2.4891 -2.4891 -2.4765 -2.4765 -2.4331 -2.4331 -0.4119 -0.4119 -0.2621 -0.2621 0.4339 0.4339 1.0921 1.0921 1.4485 1.4485 1.5024 1.5024 1.7136 1.7136 2.3245 2.3245 2.5736 2.5736 3.8206 3.8206 3.9794 3.9794 4.6649 4.6649 5.0936 5.0936 5.2577 5.2577 5.6944 5.6944 6.2860 6.2860 6.3735 6.3735 6.5781 6.5781 6.8469 6.8469 8.3325 8.3325 8.9271 8.9271 9.3557 9.3557 9.5495 9.5495 9.6535 9.6535 10.2756 10.2756 11.6421 11.6421 11.6733 11.6733 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 0.2827 0.1459 ( 9575 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7792 -4.7774 -4.7661 -4.7624 -4.7528 -4.7496 -4.7404 -4.7385 -4.5216 -4.5185 -3.4930 -3.4763 -3.3025 -3.2883 -3.2351 -3.2079 -2.6381 -2.6377 -2.5482 -2.5478 -2.5261 -2.5249 -2.4874 -2.4760 -2.4537 -2.4463 -2.4408 -2.4272 -0.4095 -0.3435 -0.2830 -0.2619 0.3588 0.4684 1.1965 1.3407 1.3993 1.4392 1.5084 1.5735 1.9035 1.9450 2.1855 2.2133 2.9532 2.9623 3.4745 3.5232 3.6038 3.6562 4.2138 4.2977 4.7726 4.8878 4.9161 5.0332 5.5768 5.6486 5.7837 5.8232 6.2816 6.3699 6.5321 6.5812 6.9329 6.9763 8.6002 8.6642 9.4779 9.5578 9.7425 9.8459 10.0895 10.1813 10.3050 10.5818 10.9379 11.0706 11.4152 11.5272 11.6651 11.7784 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 0.2827 0.4378 ( 9556 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7766 -4.7752 -4.7637 -4.7595 -4.7452 -4.7423 -4.7379 -4.7366 -4.2961 -4.2927 -3.5713 -3.5541 -3.4586 -3.4432 -3.2510 -3.2263 -2.6363 -2.6354 -2.5807 -2.5722 -2.5348 -2.5313 -2.5062 -2.4992 -2.4919 -2.4806 -2.4663 -2.4535 -0.4292 -0.3714 -0.3165 -0.2895 0.4085 0.5284 1.0844 1.1720 1.3913 1.4028 1.4940 1.5641 1.6540 1.7586 2.0627 2.0981 2.6260 2.6458 3.9292 3.9733 4.2299 4.2909 4.6502 4.7651 5.0402 5.1592 5.3244 5.3842 5.7717 5.8792 5.9805 6.1078 6.2085 6.2513 6.5242 6.5881 6.8819 6.9527 7.9915 8.0450 9.0244 9.1306 9.5347 9.5826 9.8992 10.0049 10.1922 10.2850 10.5989 10.7869 10.9072 10.9898 11.3055 11.3828 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 = 0.0000-0.5655-0.2919 ( 9570 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7685 -4.7685 -4.7623 -4.7623 -4.7425 -4.7425 -4.7405 -4.7405 -4.1618 -4.1618 -3.7246 -3.7246 -3.3699 -3.3699 -3.3265 -3.3265 -2.5763 -2.5763 -2.5722 -2.5722 -2.5540 -2.5540 -2.5450 -2.5450 -2.4833 -2.4833 -2.4672 -2.4672 -0.3717 -0.3717 -0.3330 -0.3330 0.5226 0.5226 1.1452 1.1452 1.3072 1.3072 1.4163 1.4163 1.8305 1.8305 1.9536 1.9536 2.5286 2.5286 4.1394 4.1394 4.2147 4.2147 4.8889 4.8889 5.2702 5.2702 5.5248 5.5248 5.7795 5.7795 6.1417 6.1417 6.3378 6.3378 6.5510 6.5510 6.7665 6.7665 8.3921 8.3921 8.5509 8.5509 9.7126 9.7126 9.7903 9.7903 10.2637 10.2637 10.4500 10.4500 10.9747 10.9747 11.1223 11.1223 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 = 0.0000-0.5655-0.0000 ( 9565 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7696 -4.7675 -4.7643 -4.7585 -4.7486 -4.7461 -4.7367 -4.7353 -4.1882 -4.1778 -3.6572 -3.6509 -3.4097 -3.4026 -3.3511 -3.3280 -2.5806 -2.5804 -2.5704 -2.5674 -2.5633 -2.5548 -2.5301 -2.5263 -2.5067 -2.5020 -2.4705 -2.4570 -0.3833 -0.3543 -0.3494 -0.3346 0.5342 0.5516 1.1215 1.1946 1.2466 1.3293 1.3736 1.5200 1.7118 1.7484 2.0485 2.0703 2.5546 2.5926 3.8587 3.8590 4.2497 4.2812 4.8678 4.9359 5.3237 5.4562 5.5352 5.5985 5.7387 5.9417 5.9627 6.0577 6.3860 6.4498 6.5354 6.5848 6.7856 6.7882 7.9891 8.0347 8.8577 8.9151 9.5894 9.7519 10.0351 10.0510 10.2559 10.3323 10.5697 10.6208 10.7380 10.9044 11.1695 11.2389 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 0.1321 0.1459 ( 9575 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7792 -4.7774 -4.7661 -4.7624 -4.7528 -4.7496 -4.7404 -4.7385 -4.5216 -4.5185 -3.4930 -3.4763 -3.3025 -3.2883 -3.2351 -3.2079 -2.6381 -2.6377 -2.5482 -2.5478 -2.5261 -2.5249 -2.4874 -2.4760 -2.4537 -2.4463 -2.4408 -2.4272 -0.4095 -0.3435 -0.2830 -0.2619 0.3588 0.4684 1.1965 1.3407 1.3993 1.4392 1.5084 1.5735 1.9035 1.9450 2.1855 2.2133 2.9532 2.9623 3.4745 3.5232 3.6038 3.6562 4.2138 4.2977 4.7726 4.8878 4.9161 5.0332 5.5768 5.6486 5.7837 5.8232 6.2816 6.3699 6.5321 6.5812 6.9329 6.9763 8.6002 8.6642 9.4779 9.5578 9.7425 9.8459 10.0895 10.1813 10.3050 10.5818 10.9379 11.0706 11.4152 11.5272 11.6651 11.7784 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 0.1321 0.4378 ( 9556 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7766 -4.7752 -4.7637 -4.7595 -4.7452 -4.7423 -4.7379 -4.7366 -4.2961 -4.2927 -3.5713 -3.5541 -3.4586 -3.4432 -3.2510 -3.2263 -2.6363 -2.6354 -2.5807 -2.5722 -2.5348 -2.5313 -2.5062 -2.4992 -2.4919 -2.4806 -2.4663 -2.4535 -0.4292 -0.3714 -0.3165 -0.2895 0.4085 0.5284 1.0844 1.1720 1.3913 1.4028 1.4940 1.5641 1.6540 1.7586 2.0627 2.0981 2.6260 2.6458 3.9292 3.9733 4.2299 4.2909 4.6502 4.7651 5.0402 5.1592 5.3244 5.3842 5.7717 5.8792 5.9804 6.1078 6.2085 6.2513 6.5242 6.5881 6.8819 6.9527 7.9915 8.0450 9.0244 9.1306 9.5347 9.5826 9.8992 10.0049 10.1922 10.2850 10.5989 10.7869 10.9072 10.9898 11.3055 11.3828 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 0.4148 0.2919 ( 9565 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7696 -4.7675 -4.7643 -4.7585 -4.7486 -4.7461 -4.7367 -4.7353 -4.1882 -4.1778 -3.6572 -3.6509 -3.4097 -3.4026 -3.3511 -3.3280 -2.5806 -2.5804 -2.5704 -2.5674 -2.5633 -2.5548 -2.5301 -2.5263 -2.5067 -2.5020 -2.4705 -2.4570 -0.3833 -0.3543 -0.3494 -0.3346 0.5342 0.5516 1.1215 1.1946 1.2466 1.3293 1.3736 1.5200 1.7118 1.7484 2.0485 2.0703 2.5546 2.5926 3.8587 3.8590 4.2497 4.2811 4.8678 4.9359 5.3237 5.4562 5.5352 5.5985 5.7387 5.9417 5.9627 6.0577 6.3860 6.4498 6.5354 6.5848 6.7856 6.7882 7.9891 8.0347 8.8577 8.9151 9.5894 9.7519 10.0351 10.0510 10.2559 10.3322 10.5697 10.6208 10.7380 10.9044 11.1695 11.2388 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 0.4148 0.5838 ( 9552 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7685 -4.7685 -4.7632 -4.7632 -4.7440 -4.7440 -4.7386 -4.7386 -4.1204 -4.1204 -3.6349 -3.6349 -3.4398 -3.4398 -3.4115 -3.4115 -2.5783 -2.5783 -2.5771 -2.5771 -2.5469 -2.5469 -2.5210 -2.5210 -2.5121 -2.5121 -2.4951 -2.4951 -0.3639 -0.3639 -0.3617 -0.3617 0.5972 0.5972 1.1928 1.1928 1.2665 1.2665 1.6053 1.6053 1.7901 1.7901 1.8628 1.8628 2.5695 2.5695 4.4273 4.4273 4.4760 4.4760 4.7380 4.7380 5.1884 5.1884 5.2140 5.2140 5.5192 5.5192 6.0965 6.0965 6.1313 6.1313 6.5732 6.5732 6.6519 6.6519 8.1158 8.1158 8.6936 8.6936 10.2038 10.2038 10.2821 10.2821 10.5614 10.5614 10.7870 10.7870 11.0128 11.0128 11.3216 11.3216 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 0.4148 0.0000 ( 9583 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7684 -4.7684 -4.7602 -4.7602 -4.7507 -4.7507 -4.7320 -4.7320 -4.2616 -4.2616 -3.5510 -3.5510 -3.3959 -3.3959 -3.3511 -3.3511 -2.5835 -2.5835 -2.5705 -2.5705 -2.5568 -2.5568 -2.5307 -2.5307 -2.4978 -2.4978 -2.4506 -2.4506 -0.3771 -0.3771 -0.3288 -0.3288 0.5087 0.5087 1.1269 1.1269 1.2203 1.2203 1.4305 1.4305 1.6915 1.6915 2.3271 2.3271 2.6604 2.6604 3.5229 3.5229 3.5858 3.5858 5.1489 5.1489 5.6210 5.6210 5.8185 5.8185 5.8617 5.8617 6.3185 6.3185 6.6106 6.6106 6.7200 6.7200 6.8922 6.8922 7.9057 7.9057 9.0462 9.0462 9.3252 9.3252 9.6059 9.6059 10.2851 10.2851 10.3888 10.3888 10.8122 10.8122 11.0543 11.0543 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 = 0.2500-0.4334-0.1459 ( 9556 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7766 -4.7752 -4.7637 -4.7595 -4.7452 -4.7423 -4.7379 -4.7366 -4.2961 -4.2927 -3.5713 -3.5541 -3.4586 -3.4432 -3.2510 -3.2263 -2.6363 -2.6354 -2.5807 -2.5722 -2.5348 -2.5313 -2.5062 -2.4992 -2.4919 -2.4806 -2.4663 -2.4535 -0.4292 -0.3714 -0.3165 -0.2895 0.4085 0.5284 1.0844 1.1720 1.3913 1.4028 1.4940 1.5641 1.6540 1.7586 2.0627 2.0981 2.6260 2.6458 3.9292 3.9733 4.2299 4.2909 4.6502 4.7651 5.0402 5.1592 5.3244 5.3842 5.7717 5.8792 5.9804 6.1078 6.2085 6.2513 6.5242 6.5881 6.8819 6.9527 7.9915 8.0450 9.0244 9.1306 9.5347 9.5826 9.8992 10.0049 10.1922 10.2850 10.5989 10.7869 10.9072 10.9898 11.3055 11.3828 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 = 0.2500-0.4334-0.7297 ( 9557 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9939 -13.9939 -13.9749 -13.9749 -13.9603 -13.9603 -4.7758 -4.7748 -4.7593 -4.7522 -4.7430 -4.7398 -4.7335 -4.7334 -4.0924 -4.0838 -3.5916 -3.5758 -3.4880 -3.4697 -3.3914 -3.3702 -2.6309 -2.6297 -2.6098 -2.6002 -2.5431 -2.5424 -2.5245 -2.5168 -2.5080 -2.5048 -2.4695 -2.4612 -0.4435 -0.4003 -0.3332 -0.3110 0.3753 0.4994 0.8195 0.9113 1.2806 1.3618 1.4278 1.4442 1.6118 1.6710 1.8919 1.9308 2.7768 2.7881 4.3020 4.3796 4.5400 4.5891 4.8464 4.8515 5.3021 5.4745 5.6511 5.7985 5.8650 6.0914 6.2432 6.3145 6.5229 6.6473 6.6871 6.8508 7.0862 7.1719 8.1649 8.2196 8.8587 8.9300 9.1544 9.1909 9.3138 9.4220 9.4834 9.6482 10.2761 10.4356 10.5653 10.6021 10.9324 11.0719 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 = 0.2500-0.1507-0.0000 ( 9581 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7846 -4.7834 -4.7645 -4.7641 -4.7482 -4.7463 -4.7415 -4.7409 -4.5771 -4.5748 -3.4879 -3.4824 -3.3012 -3.3005 -3.1473 -3.1166 -2.6611 -2.6609 -2.5471 -2.5380 -2.5343 -2.5341 -2.4715 -2.4684 -2.4422 -2.4329 -2.4202 -2.4158 -0.4713 -0.3272 -0.2540 -0.2358 0.2671 0.4746 1.3003 1.3455 1.4831 1.4862 1.5340 1.5693 1.7773 1.7896 2.5322 2.5526 2.9562 2.9801 3.4347 3.4458 3.6997 3.7086 4.0571 4.0714 4.5567 4.5908 4.8729 4.8905 5.1198 5.1547 5.6012 5.6421 6.4255 6.5087 6.9306 7.0677 7.0800 7.1434 8.6767 8.7099 8.9972 9.0751 9.6663 9.6677 10.4544 10.5148 10.6146 10.6560 10.9705 10.9957 11.3453 11.4666 11.5153 11.7130 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 = 0.2500-0.1507 0.2919 ( 9563 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7822 -4.7808 -4.7659 -4.7589 -4.7427 -4.7410 -4.7390 -4.7374 -4.4307 -4.4292 -3.5023 -3.4975 -3.3118 -3.3055 -3.2574 -3.2355 -2.6613 -2.6611 -2.5802 -2.5731 -2.5355 -2.5353 -2.4855 -2.4803 -2.4657 -2.4641 -2.4545 -2.4329 -0.4960 -0.3316 -0.2725 -0.2571 0.1954 0.4541 1.1089 1.1681 1.3527 1.4137 1.4998 1.5009 1.5581 1.6660 2.2757 2.3073 3.1227 3.1808 3.5637 3.5916 3.8716 3.9582 4.6042 4.6138 4.8567 4.8696 5.5047 5.5183 5.6344 5.7556 5.9868 6.0427 6.1255 6.1881 6.6458 6.7644 7.0345 7.0391 8.3218 8.3304 8.9552 9.0606 9.2367 9.2527 10.2597 10.3023 10.5569 10.6015 10.6237 10.8583 10.9362 11.0591 11.1880 11.3066 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 = 0.2500-0.1507-0.5838 ( 9570 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7806 -4.7801 -4.7604 -4.7538 -4.7403 -4.7394 -4.7353 -4.7331 -4.2053 -4.2026 -3.6332 -3.6283 -3.3999 -3.3779 -3.2638 -3.2605 -2.6615 -2.6612 -2.6108 -2.6071 -2.5378 -2.5364 -2.5083 -2.5042 -2.4873 -2.4867 -2.4698 -2.4493 -0.4545 -0.3927 -0.2918 -0.2810 0.2820 0.3942 0.7875 0.8876 1.2969 1.3588 1.4718 1.4725 1.5943 1.6337 1.9595 1.9864 3.1193 3.1799 3.9673 3.9914 4.5101 4.6712 4.9243 5.0580 5.1677 5.2712 5.4127 5.4275 5.9158 6.1772 6.2273 6.2385 6.3405 6.6011 6.6117 6.6341 7.1860 7.2053 7.8823 7.9385 8.2701 8.3601 9.5642 9.5967 9.6671 9.7441 9.9287 9.9496 10.2823 10.2974 10.8622 10.8654 10.9383 11.0666 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 =-0.5000-0.2641-0.2919 ( 9570 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7685 -4.7685 -4.7623 -4.7623 -4.7425 -4.7425 -4.7405 -4.7405 -4.1618 -4.1618 -3.7246 -3.7246 -3.3699 -3.3699 -3.3265 -3.3265 -2.5763 -2.5763 -2.5722 -2.5722 -2.5540 -2.5540 -2.5450 -2.5450 -2.4833 -2.4833 -2.4672 -2.4672 -0.3717 -0.3717 -0.3330 -0.3330 0.5226 0.5226 1.1452 1.1452 1.3072 1.3072 1.4163 1.4163 1.8305 1.8305 1.9536 1.9536 2.5286 2.5286 4.1394 4.1394 4.2147 4.2147 4.8889 4.8889 5.2702 5.2702 5.5248 5.5248 5.7795 5.7795 6.1417 6.1417 6.3378 6.3378 6.5510 6.5510 6.7665 6.7665 8.3921 8.3921 8.5509 8.5509 9.7126 9.7126 9.7903 9.7903 10.2637 10.2637 10.4500 10.4500 10.9747 10.9747 11.1223 11.1223 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 =-0.5000-0.2641 0.0000 ( 9565 PWs) bands (ev): -15.0143 -15.0143 -15.0030 -15.0030 -13.9940 -13.9940 -13.9748 -13.9748 -13.9603 -13.9603 -4.7696 -4.7675 -4.7643 -4.7585 -4.7486 -4.7461 -4.7367 -4.7353 -4.1882 -4.1778 -3.6572 -3.6509 -3.4097 -3.4026 -3.3511 -3.3280 -2.5806 -2.5804 -2.5704 -2.5674 -2.5633 -2.5548 -2.5301 -2.5263 -2.5067 -2.5020 -2.4705 -2.4570 -0.3833 -0.3543 -0.3494 -0.3346 0.5342 0.5516 1.1215 1.1946 1.2466 1.3293 1.3736 1.5200 1.7118 1.7484 2.0485 2.0703 2.5546 2.5926 3.8587 3.8590 4.2497 4.2812 4.8678 4.9359 5.3237 5.4562 5.5352 5.5985 5.7387 5.9417 5.9627 6.0577 6.3860 6.4498 6.5354 6.5848 6.7856 6.7882 7.9891 8.0347 8.8577 8.9151 9.5894 9.7519 10.0351 10.0510 10.2559 10.3323 10.5697 10.6208 10.7380 10.9044 11.1695 11.2388 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 0.0186-0.1459 ( 9556 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9749 -13.9749 -13.9603 -13.9603 -4.7766 -4.7752 -4.7637 -4.7595 -4.7452 -4.7423 -4.7379 -4.7366 -4.2961 -4.2927 -3.5713 -3.5541 -3.4586 -3.4432 -3.2510 -3.2263 -2.6363 -2.6354 -2.5807 -2.5722 -2.5348 -2.5313 -2.5062 -2.4992 -2.4919 -2.4806 -2.4663 -2.4535 -0.4292 -0.3714 -0.3165 -0.2895 0.4085 0.5284 1.0844 1.1720 1.3913 1.4028 1.4940 1.5641 1.6540 1.7586 2.0627 2.0981 2.6260 2.6458 3.9292 3.9733 4.2299 4.2909 4.6502 4.7651 5.0402 5.1592 5.3244 5.3842 5.7717 5.8792 5.9804 6.1078 6.2085 6.2513 6.5242 6.5881 6.8819 6.9527 7.9915 8.0450 9.0244 9.1306 9.5347 9.5826 9.8992 10.0049 10.1922 10.2850 10.5989 10.7869 10.9072 10.9898 11.3055 11.3828 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 0.0186-0.7297 ( 9557 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9939 -13.9939 -13.9749 -13.9749 -13.9603 -13.9603 -4.7758 -4.7748 -4.7593 -4.7522 -4.7430 -4.7398 -4.7335 -4.7334 -4.0924 -4.0838 -3.5916 -3.5758 -3.4880 -3.4697 -3.3914 -3.3702 -2.6309 -2.6297 -2.6098 -2.6002 -2.5431 -2.5424 -2.5245 -2.5168 -2.5080 -2.5048 -2.4695 -2.4612 -0.4435 -0.4003 -0.3332 -0.3110 0.3753 0.4994 0.8195 0.9113 1.2806 1.3618 1.4278 1.4442 1.6118 1.6710 1.8919 1.9308 2.7768 2.7881 4.3020 4.3796 4.5400 4.5891 4.8464 4.8515 5.3021 5.4745 5.6511 5.7985 5.8650 6.0914 6.2432 6.3145 6.5229 6.6473 6.6871 6.8508 7.0862 7.1719 8.1649 8.2196 8.8587 8.9300 9.1544 9.1909 9.3138 9.4220 9.4834 9.6482 10.2761 10.4356 10.5653 10.6021 10.9324 11.0719 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 =-0.5000-0.8296-0.5838 ( 9548 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7806 -4.7806 -4.7606 -4.7606 -4.7456 -4.7456 -4.7343 -4.7343 -4.3546 -4.3546 -3.6831 -3.6831 -3.3528 -3.3528 -3.1236 -3.1236 -2.6611 -2.6611 -2.5814 -2.5814 -2.5356 -2.5356 -2.4891 -2.4891 -2.4765 -2.4765 -2.4331 -2.4331 -0.4119 -0.4119 -0.2621 -0.2621 0.4339 0.4339 1.0921 1.0921 1.4485 1.4485 1.5024 1.5024 1.7136 1.7136 2.3245 2.3245 2.5736 2.5736 3.8206 3.8206 3.9794 3.9794 4.6649 4.6649 5.0936 5.0936 5.2577 5.2577 5.6944 5.6944 6.2860 6.2860 6.3735 6.3735 6.5781 6.5781 6.8469 6.8469 8.3325 8.3325 8.9271 8.9271 9.3557 9.3557 9.5495 9.5495 9.6535 9.6535 10.2756 10.2756 11.6421 11.6421 11.6733 11.6733 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 =-0.5000-0.8296-0.2919 ( 9570 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9940 -13.9940 -13.9750 -13.9750 -13.9603 -13.9603 -4.7806 -4.7801 -4.7604 -4.7538 -4.7403 -4.7394 -4.7353 -4.7331 -4.2053 -4.2026 -3.6332 -3.6283 -3.3999 -3.3779 -3.2638 -3.2605 -2.6615 -2.6612 -2.6108 -2.6071 -2.5378 -2.5364 -2.5083 -2.5042 -2.4873 -2.4867 -2.4698 -2.4493 -0.4545 -0.3927 -0.2918 -0.2810 0.2820 0.3942 0.7875 0.8876 1.2969 1.3588 1.4718 1.4725 1.5943 1.6337 1.9595 1.9864 3.1192 3.1799 3.9673 3.9914 4.5101 4.6712 4.9243 5.0580 5.1677 5.2712 5.4127 5.4275 5.9158 6.1772 6.2273 6.2385 6.3405 6.6011 6.6117 6.6341 7.1860 7.2053 7.8823 7.9385 8.2701 8.3601 9.5642 9.5967 9.6671 9.7441 9.9287 9.9496 10.2823 10.2974 10.8622 10.8654 10.9383 11.0666 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 =-0.5000-0.8296-1.1676 ( 9458 PWs) bands (ev): -15.0144 -15.0144 -15.0030 -15.0030 -13.9939 -13.9939 -13.9750 -13.9750 -13.9603 -13.9603 -4.7801 -4.7801 -4.7482 -4.7482 -4.7363 -4.7363 -4.7360 -4.7360 -3.9509 -3.9509 -3.5736 -3.5736 -3.5682 -3.5682 -3.3687 -3.3687 -2.6616 -2.6616 -2.6338 -2.6338 -2.5383 -2.5383 -2.5325 -2.5325 -2.5008 -2.5008 -2.4749 -2.4749 -0.4128 -0.4128 -0.3319 -0.3319 0.2791 0.2791 0.5442 0.5442 1.2468 1.2468 1.4445 1.4445 1.5766 1.5766 1.7954 1.7954 3.7374 3.7374 4.4027 4.4027 4.8962 4.8962 5.0725 5.0725 5.3162 5.3162 5.6101 5.6101 5.6623 5.6623 6.4423 6.4423 6.7073 6.7073 6.9122 6.9122 7.6186 7.6186 7.8961 7.8961 8.3813 8.3813 9.6449 9.6449 9.6817 9.6817 9.9771 9.9771 10.0586 10.0586 10.2803 10.2804 10.3461 10.3461 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 7.7436 ev ! total energy = -609.83893268 Ry Harris-Foulkes estimate = -609.83893268 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.31219688 Ry hartree contribution = 132.27426544 Ry xc contribution = -210.84126982 Ry ewald contribution = -366.95973136 Ry smearing contrib. (-TS) = -0.00000007 Ry convergence has been achieved in 15 iterations Writing output data file Tl2SnHgTe4.save init_run : 9.62s CPU 5.24s WALL ( 1 calls) electrons : 334.74s CPU 196.29s WALL ( 1 calls) Called by init_run: wfcinit : 7.57s CPU 3.89s WALL ( 1 calls) potinit : 0.22s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 262.13s CPU 158.05s WALL ( 16 calls) sum_band : 61.03s CPU 32.24s WALL ( 16 calls) v_of_rho : 0.79s CPU 0.42s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 0.71s CPU 0.38s WALL ( 16 calls) newd : 10.52s CPU 5.43s WALL ( 16 calls) mix_rho : 0.52s CPU 0.27s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.38s WALL ( 792 calls) cegterg : 253.22s CPU 153.35s WALL ( 384 calls) Called by sum_band: sum_band:bec : 11.60s CPU 5.88s WALL ( 384 calls) addusdens : 5.51s CPU 3.21s WALL ( 16 calls) Called by *egterg: h_psi : 177.40s CPU 101.27s WALL ( 1580 calls) s_psi : 15.43s CPU 8.75s WALL ( 1580 calls) g_psi : 0.20s CPU 0.10s WALL ( 1172 calls) cdiaghg : 44.96s CPU 32.86s WALL ( 1532 calls) cegterg:over : 7.88s CPU 5.19s WALL ( 1172 calls) cegterg:upda : 5.70s CPU 3.52s WALL ( 1172 calls) cegterg:last : 1.32s CPU 1.11s WALL ( 384 calls) cdiaghg:chol : 1.93s CPU 1.47s WALL ( 1532 calls) cdiaghg:inve : 1.18s CPU 0.91s WALL ( 1532 calls) cdiaghg:para : 2.70s CPU 1.96s WALL ( 3064 calls) Called by h_psi: h_psi:vloc : 148.81s CPU 85.07s WALL ( 1580 calls) h_psi:vnl : 28.31s CPU 16.03s WALL ( 1580 calls) add_vuspsi : 16.92s CPU 9.47s WALL ( 1580 calls) General routines calbec : 16.40s CPU 9.13s WALL ( 1964 calls) fft : 1.94s CPU 1.06s WALL ( 490 calls) ffts : 0.14s CPU 0.07s WALL ( 128 calls) fftw : 173.51s CPU 97.95s WALL ( 443072 calls) interpolate : 0.50s CPU 0.26s WALL ( 128 calls) Parallel routines fft_scatter : 116.46s CPU 66.01s WALL ( 443690 calls) PWSCF : 5m53.08s CPU 3m38.43s WALL This run was terminated on: 23:20:29 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=