Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 27 8 1120 833 144 Max 34 28 9 1124 857 150 Sum 2383 1969 603 80773 60999 10491 bravais-lattice index = 14 lattice parameter (alat) = 12.5716 a.u. unit-cell volume = 1495.0229 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 217.0000 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)= 12.571550 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.255093 celldm(5)= -0.255093 celldm(6)= -0.489814 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.489814 0.871827 0.000000 ) a(3) = ( -0.255093 -0.435913 0.863080 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.561825 0.579321 ) b(2) = ( 0.000000 1.147017 0.579321 ) b(3) = ( 0.000000 0.000000 1.158641 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) In 13.00 114.81800 In( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.7449070 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4359135 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.7449070 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4359135 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 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 0.2896603), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5793206), wk = 0.0156250 k( 4) = ( 0.0000000 0.2867542 0.1448302), wk = 0.0625000 k( 5) = ( 0.0000000 0.2867542 0.4344905), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5735083 -0.2896603), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5735083 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1404562 0.1448302), wk = 0.0625000 k( 9) = ( 0.2500000 0.1404562 0.4344905), wk = 0.0625000 k( 10) = ( 0.2500000 0.4272103 0.2896603), wk = 0.0625000 k( 11) = ( 0.2500000 0.4272103 0.5793206), wk = 0.0312500 k( 12) = ( 0.2500000 0.4272103 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4330521 -0.1448302), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4330521 -0.7241508), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1462980 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1462980 0.2896603), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1462980 -0.5793206), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2809124 -0.2896603), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2809124 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0058418 -0.1448302), wk = 0.0625000 k( 21) = ( -0.5000000 0.0058418 -0.7241508), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8544207 -0.5793206), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8544207 -0.2896603), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8544207 -1.1586412), 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: 80773 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 60999 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 232, 92) NL pseudopotentials 0.48 Mb ( 116, 272) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1123) G-vector shells 0.00 Mb ( 513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 232, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.99004, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 7.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 30.9 secs total energy = -597.02839664 Ry Harris-Foulkes estimate = -597.41748137 Ry estimated scf accuracy < 0.53389781 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 4.0 total cpu time spent up to now is 43.6 secs total energy = -597.14629116 Ry Harris-Foulkes estimate = -597.41686966 Ry estimated scf accuracy < 0.54721793 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.0 secs total energy = -597.24743868 Ry Harris-Foulkes estimate = -597.26432037 Ry estimated scf accuracy < 0.08162623 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.0 total cpu time spent up to now is 64.8 secs total energy = -597.09603507 Ry Harris-Foulkes estimate = -597.37404896 Ry estimated scf accuracy < 20.71278663 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.1 total cpu time spent up to now is 75.4 secs total energy = -597.26399109 Ry Harris-Foulkes estimate = -597.26389108 Ry estimated scf accuracy < 0.00760626 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.4 total cpu time spent up to now is 85.7 secs total energy = -597.26438807 Ry Harris-Foulkes estimate = -597.26436758 Ry estimated scf accuracy < 0.00273117 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.59E-06, avg # of iterations = 2.6 total cpu time spent up to now is 94.6 secs total energy = -597.26441514 Ry Harris-Foulkes estimate = -597.26441590 Ry estimated scf accuracy < 0.00027798 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 103.8 secs total energy = -597.26442040 Ry Harris-Foulkes estimate = -597.26442059 Ry estimated scf accuracy < 0.00000747 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-09, avg # of iterations = 3.2 total cpu time spent up to now is 114.3 secs total energy = -597.26442150 Ry Harris-Foulkes estimate = -597.26442163 Ry estimated scf accuracy < 0.00000184 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.6 total cpu time spent up to now is 127.5 secs total energy = -597.26442157 Ry Harris-Foulkes estimate = -597.26442159 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 141.4 secs total energy = -597.26442159 Ry Harris-Foulkes estimate = -597.26442159 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 149.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7673 PWs) bands (ev): -8.7956 -8.7956 -8.7517 -8.7517 -8.7389 -8.7389 -8.7314 -8.7314 -8.0447 -8.0447 -7.9267 -7.9267 -7.9238 -7.9238 -7.8253 -7.8253 -7.8199 -7.8199 -7.8090 -7.8090 -6.3382 -6.3382 -5.7951 -5.7951 -5.7709 -5.7709 -5.7570 -5.7570 -5.7130 -5.7130 -5.2783 -5.2783 -5.1051 -5.1051 -5.0021 -5.0021 -3.6936 -3.6936 -3.5463 -3.5463 -3.4620 -3.4620 -3.4611 -3.4611 -3.3921 -3.3921 -3.3837 -3.3837 0.5288 0.5288 1.6853 1.6853 1.8496 1.8496 2.3637 2.3637 2.6284 2.6284 2.8854 2.8854 2.8993 2.8993 2.9784 2.9784 3.0732 3.0732 3.5580 3.5580 4.7153 4.7153 4.8487 4.8487 5.1110 5.1110 5.1287 5.1287 7.4609 7.4609 8.3339 8.3339 8.7103 8.7103 9.8289 9.8289 10.5179 10.5179 10.9525 10.9525 10.9765 10.9765 11.2675 11.2675 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 0.2897 ( 7647 PWs) bands (ev): -8.7947 -8.7947 -8.7516 -8.7516 -8.7387 -8.7387 -8.7291 -8.7291 -8.0438 -8.0438 -7.9266 -7.9266 -7.9197 -7.9197 -7.8256 -7.8256 -7.8198 -7.8198 -7.8089 -7.8089 -6.2211 -6.2211 -5.7956 -5.7956 -5.7803 -5.7803 -5.7398 -5.7398 -5.7053 -5.7053 -5.3281 -5.3281 -5.1783 -5.1783 -5.0508 -5.0508 -3.6936 -3.6936 -3.5729 -3.5729 -3.4622 -3.4622 -3.4602 -3.4602 -3.3998 -3.3998 -3.3915 -3.3915 0.3686 0.3686 1.3868 1.3868 1.4491 1.4491 2.0604 2.0604 2.5418 2.5418 3.0278 3.0278 3.5268 3.5268 3.7566 3.7566 3.7676 3.7676 3.9334 3.9334 4.4141 4.4141 4.9914 4.9914 5.1187 5.1187 5.2076 5.2076 7.4072 7.4072 8.0307 8.0307 8.2364 8.2364 9.6825 9.6825 10.0799 10.0799 10.2377 10.2377 10.7053 10.7053 11.1196 11.1197 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 0.0000-0.5793 ( 7624 PWs) bands (ev): -8.7936 -8.7936 -8.7516 -8.7516 -8.7384 -8.7384 -8.7269 -8.7269 -8.0428 -8.0428 -7.9266 -7.9266 -7.9157 -7.9157 -7.8260 -7.8260 -7.8196 -7.8196 -7.8090 -7.8090 -6.0528 -6.0528 -5.7973 -5.7973 -5.7724 -5.7724 -5.7555 -5.7555 -5.6904 -5.6904 -5.4331 -5.4331 -5.2640 -5.2640 -5.0750 -5.0750 -3.6937 -3.6937 -3.5937 -3.5937 -3.4672 -3.4672 -3.4632 -3.4632 -3.4030 -3.4030 -3.4005 -3.4005 0.3043 0.3043 1.0805 1.0805 1.1942 1.1942 1.8275 1.8275 2.8066 2.8066 3.2313 3.2313 3.6994 3.6994 4.3592 4.3592 4.3779 4.3779 4.4281 4.4281 4.5643 4.5643 4.8329 4.8329 4.9507 4.9507 5.3995 5.3995 7.5413 7.5413 7.6723 7.6723 7.8828 7.8828 8.8329 8.8329 9.4173 9.4173 9.6821 9.6821 10.6611 10.6611 10.9935 10.9936 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 0.2868 0.1448 ( 7626 PWs) bands (ev): -8.7904 -8.7904 -8.7684 -8.7684 -8.7196 -8.7196 -8.7130 -8.7130 -8.0386 -8.0386 -7.9313 -7.9313 -7.9026 -7.9026 -7.8602 -7.8602 -7.8359 -7.8359 -7.8091 -7.8091 -6.1652 -6.1652 -5.7861 -5.7861 -5.7730 -5.7730 -5.7411 -5.7411 -5.7024 -5.7024 -5.3570 -5.3570 -5.1625 -5.1625 -5.1017 -5.1017 -3.6609 -3.6609 -3.5433 -3.5433 -3.4743 -3.4743 -3.4568 -3.4568 -3.4378 -3.4378 -3.4234 -3.4234 0.5636 0.5636 1.1196 1.1196 1.5228 1.5228 1.5451 1.5451 2.8032 2.8032 2.9309 2.9309 3.4515 3.4515 3.7588 3.7588 3.8391 3.8391 4.5497 4.5497 4.7293 4.7293 4.7825 4.7825 4.8824 4.8824 5.1537 5.1537 7.7879 7.7879 7.8097 7.8097 8.6328 8.6328 9.6825 9.6825 10.0313 10.0313 10.3238 10.3238 10.4012 10.4012 10.9285 10.9285 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 0.2868 0.4345 ( 7625 PWs) bands (ev): -8.7889 -8.7889 -8.7689 -8.7689 -8.7173 -8.7173 -8.7129 -8.7129 -8.0378 -8.0378 -7.9276 -7.9276 -7.9023 -7.9023 -7.8600 -7.8600 -7.8364 -7.8364 -7.8089 -7.8089 -6.0039 -6.0039 -5.7915 -5.7915 -5.7596 -5.7596 -5.7196 -5.7196 -5.6961 -5.6961 -5.4054 -5.4054 -5.3121 -5.3121 -5.1438 -5.1438 -3.6590 -3.6590 -3.5697 -3.5697 -3.4684 -3.4684 -3.4644 -3.4644 -3.4486 -3.4486 -3.4281 -3.4281 0.3684 0.3684 0.9913 0.9913 1.1500 1.1500 1.5422 1.5422 3.0653 3.0653 3.6881 3.6881 3.7099 3.7099 3.9819 3.9819 4.3052 4.3052 4.3670 4.3670 4.5941 4.5941 4.8293 4.8293 4.9692 4.9692 5.3261 5.3261 7.3603 7.3603 8.1228 8.1228 8.3641 8.3641 9.2660 9.2660 9.6725 9.6725 10.1475 10.1475 10.3020 10.3020 10.6815 10.6816 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 = 0.0000-0.5735-0.2897 ( 7616 PWs) bands (ev): -8.7802 -8.7802 -8.7802 -8.7802 -8.7023 -8.7023 -8.7023 -8.7023 -7.9937 -7.9937 -7.9937 -7.9937 -7.8591 -7.8591 -7.8591 -7.8591 -7.8504 -7.8504 -7.8504 -7.8504 -5.8484 -5.8484 -5.8484 -5.8484 -5.7305 -5.7305 -5.7305 -5.7305 -5.6134 -5.6134 -5.6134 -5.6134 -5.2194 -5.2194 -5.2194 -5.2194 -3.5636 -3.5636 -3.5636 -3.5636 -3.5062 -3.5062 -3.5062 -3.5062 -3.4569 -3.4569 -3.4569 -3.4569 0.7793 0.7793 0.7793 0.7793 1.0744 1.0744 1.0744 1.0744 3.3602 3.3602 3.3602 3.3602 3.9736 3.9736 3.9736 3.9736 4.3449 4.3449 4.3449 4.3449 4.8464 4.8464 4.8464 4.8464 5.1076 5.1076 5.1076 5.1076 7.7939 7.7939 7.7939 7.7939 9.1203 9.1203 9.1203 9.1203 9.8421 9.8421 9.8421 9.8421 10.4615 10.4615 10.4616 10.4616 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 = 0.0000-0.5735-0.0000 ( 7612 PWs) bands (ev): -8.7810 -8.7810 -8.7794 -8.7794 -8.7029 -8.7029 -8.7018 -8.7018 -7.9938 -7.9938 -7.9935 -7.9935 -7.8599 -7.8599 -7.8582 -7.8582 -7.8506 -7.8506 -7.8503 -7.8503 -5.8782 -5.8782 -5.8245 -5.8245 -5.7489 -5.7489 -5.7042 -5.7042 -5.6768 -5.6768 -5.5260 -5.5260 -5.2551 -5.2551 -5.2103 -5.2103 -3.5698 -3.5698 -3.5572 -3.5572 -3.5148 -3.5148 -3.4933 -3.4933 -3.4707 -3.4707 -3.4482 -3.4482 0.6892 0.6892 0.8556 0.8556 0.9646 0.9646 1.2555 1.2555 3.1068 3.1068 3.4163 3.4163 3.9101 3.9101 4.2408 4.2408 4.3522 4.3522 4.3983 4.3983 4.5978 4.5978 4.9295 4.9295 4.9658 4.9658 5.3381 5.3381 7.5169 7.5169 7.9236 7.9236 8.9603 8.9603 9.5338 9.5338 9.7031 9.7031 10.1395 10.1395 10.4058 10.4059 10.6070 10.6072 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 0.1405 0.1448 ( 7626 PWs) bands (ev): -8.7904 -8.7904 -8.7684 -8.7684 -8.7196 -8.7196 -8.7130 -8.7130 -8.0386 -8.0386 -7.9313 -7.9313 -7.9026 -7.9026 -7.8602 -7.8602 -7.8359 -7.8359 -7.8091 -7.8091 -6.1652 -6.1652 -5.7861 -5.7861 -5.7730 -5.7730 -5.7411 -5.7411 -5.7024 -5.7024 -5.3570 -5.3570 -5.1625 -5.1625 -5.1017 -5.1017 -3.6609 -3.6609 -3.5433 -3.5433 -3.4743 -3.4743 -3.4568 -3.4568 -3.4378 -3.4378 -3.4234 -3.4234 0.5636 0.5636 1.1196 1.1196 1.5228 1.5228 1.5451 1.5451 2.8032 2.8032 2.9309 2.9309 3.4515 3.4515 3.7588 3.7588 3.8391 3.8391 4.5497 4.5497 4.7293 4.7293 4.7825 4.7825 4.8824 4.8824 5.1537 5.1537 7.7879 7.7879 7.8097 7.8097 8.6328 8.6328 9.6825 9.6825 10.0313 10.0313 10.3238 10.3238 10.4012 10.4012 10.9285 10.9285 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 0.1405 0.4345 ( 7625 PWs) bands (ev): -8.7889 -8.7889 -8.7689 -8.7689 -8.7173 -8.7173 -8.7129 -8.7129 -8.0378 -8.0378 -7.9276 -7.9276 -7.9023 -7.9023 -7.8600 -7.8600 -7.8364 -7.8364 -7.8089 -7.8089 -6.0039 -6.0039 -5.7915 -5.7915 -5.7596 -5.7596 -5.7196 -5.7196 -5.6961 -5.6961 -5.4054 -5.4054 -5.3121 -5.3121 -5.1438 -5.1438 -3.6590 -3.6590 -3.5697 -3.5697 -3.4684 -3.4684 -3.4644 -3.4644 -3.4486 -3.4486 -3.4281 -3.4281 0.3684 0.3684 0.9913 0.9913 1.1500 1.1500 1.5422 1.5422 3.0653 3.0653 3.6881 3.6881 3.7099 3.7099 3.9819 3.9819 4.3052 4.3052 4.3670 4.3670 4.5941 4.5941 4.8293 4.8293 4.9692 4.9692 5.3261 5.3261 7.3603 7.3603 8.1228 8.1228 8.3641 8.3641 9.2660 9.2660 9.6725 9.6725 10.1475 10.1475 10.3020 10.3020 10.6814 10.6814 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 0.4272 0.2897 ( 7612 PWs) bands (ev): -8.7810 -8.7810 -8.7794 -8.7794 -8.7029 -8.7029 -8.7018 -8.7018 -7.9938 -7.9938 -7.9935 -7.9935 -7.8599 -7.8599 -7.8582 -7.8582 -7.8506 -7.8506 -7.8503 -7.8503 -5.8782 -5.8782 -5.8245 -5.8245 -5.7489 -5.7489 -5.7042 -5.7042 -5.6768 -5.6768 -5.5260 -5.5260 -5.2551 -5.2551 -5.2103 -5.2103 -3.5698 -3.5698 -3.5572 -3.5572 -3.5148 -3.5148 -3.4933 -3.4933 -3.4707 -3.4707 -3.4482 -3.4482 0.6892 0.6892 0.8556 0.8556 0.9646 0.9646 1.2555 1.2555 3.1068 3.1068 3.4163 3.4163 3.9101 3.9101 4.2408 4.2408 4.3522 4.3522 4.3983 4.3983 4.5978 4.5978 4.9295 4.9295 4.9658 4.9658 5.3381 5.3381 7.5169 7.5169 7.9236 7.9236 8.9603 8.9603 9.5338 9.5338 9.7031 9.7031 10.1395 10.1395 10.4054 10.4055 10.6065 10.6066 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 0.4272 0.5793 ( 7596 PWs) bands (ev): -8.7802 -8.7802 -8.7802 -8.7802 -8.7022 -8.7022 -8.7022 -8.7022 -7.9938 -7.9938 -7.9938 -7.9938 -7.8587 -7.8587 -7.8587 -7.8587 -7.8503 -7.8503 -7.8503 -7.8503 -5.8503 -5.8503 -5.8503 -5.8503 -5.7177 -5.7177 -5.7177 -5.7177 -5.5918 -5.5918 -5.5917 -5.5917 -5.2585 -5.2585 -5.2584 -5.2584 -3.5659 -3.5659 -3.5659 -3.5659 -3.5016 -3.5016 -3.5016 -3.5016 -3.4625 -3.4625 -3.4625 -3.4625 0.7991 0.7991 0.7991 0.7991 1.0670 1.0670 1.0670 1.0670 3.7541 3.7541 3.7541 3.7541 3.8316 3.8316 3.8316 3.8316 4.2459 4.2459 4.2459 4.2459 4.5160 4.5160 4.5160 4.5160 5.1752 5.1752 5.1752 5.1752 7.6856 7.6856 7.6856 7.6856 9.5244 9.5244 9.5244 9.5244 10.4531 10.4531 10.4531 10.4532 10.6241 10.6241 10.6241 10.6241 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 0.4272 0.0000 ( 7642 PWs) bands (ev): -8.7818 -8.7818 -8.7786 -8.7786 -8.7036 -8.7036 -8.7013 -8.7013 -7.9939 -7.9939 -7.9933 -7.9933 -7.8610 -7.8610 -7.8578 -7.8578 -7.8506 -7.8506 -7.8505 -7.8505 -5.9165 -5.9165 -5.8021 -5.8021 -5.7762 -5.7762 -5.7249 -5.7249 -5.6816 -5.6816 -5.4515 -5.4515 -5.2490 -5.2490 -5.2109 -5.2109 -3.5740 -3.5740 -3.5466 -3.5466 -3.5237 -3.5237 -3.4899 -3.4899 -3.4754 -3.4754 -3.4396 -3.4396 0.5831 0.5831 0.7343 0.7343 1.1446 1.1446 1.5059 1.5059 2.7572 2.7572 2.8354 2.8354 4.2810 4.2810 4.2824 4.2824 4.4943 4.4943 4.5099 4.5099 4.6956 4.6956 4.7718 4.7718 5.1595 5.1595 5.5982 5.5982 7.4772 7.4772 8.0002 8.0002 8.3311 8.3311 9.0007 9.0007 9.8465 9.8465 10.4788 10.4790 10.5656 10.5656 10.6053 10.6054 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 = 0.2500-0.4331-0.1448 ( 7625 PWs) bands (ev): -8.7889 -8.7889 -8.7689 -8.7689 -8.7173 -8.7173 -8.7129 -8.7129 -8.0378 -8.0378 -7.9276 -7.9276 -7.9023 -7.9023 -7.8600 -7.8600 -7.8364 -7.8364 -7.8089 -7.8089 -6.0039 -6.0039 -5.7915 -5.7915 -5.7596 -5.7596 -5.7196 -5.7196 -5.6961 -5.6961 -5.4054 -5.4054 -5.3121 -5.3121 -5.1438 -5.1438 -3.6590 -3.6590 -3.5697 -3.5697 -3.4684 -3.4684 -3.4644 -3.4644 -3.4486 -3.4486 -3.4281 -3.4281 0.3684 0.3684 0.9913 0.9913 1.1500 1.1500 1.5422 1.5422 3.0653 3.0653 3.6881 3.6881 3.7099 3.7099 3.9819 3.9819 4.3052 4.3052 4.3670 4.3670 4.5941 4.5941 4.8293 4.8293 4.9692 4.9692 5.3261 5.3261 7.3603 7.3603 8.1228 8.1228 8.3641 8.3641 9.2660 9.2660 9.6725 9.6725 10.1475 10.1475 10.3020 10.3020 10.6816 10.6817 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 = 0.2500-0.4331-0.7242 ( 7609 PWs) bands (ev): -8.7874 -8.7874 -8.7694 -8.7694 -8.7150 -8.7150 -8.7129 -8.7129 -8.0369 -8.0369 -7.9238 -7.9238 -7.9020 -7.9020 -7.8601 -7.8601 -7.8376 -7.8376 -7.8089 -7.8089 -5.8917 -5.8917 -5.7876 -5.7876 -5.7365 -5.7365 -5.6929 -5.6929 -5.6288 -5.6288 -5.4954 -5.4954 -5.3400 -5.3400 -5.2775 -5.2775 -3.6558 -3.6558 -3.5881 -3.5881 -3.4784 -3.4784 -3.4686 -3.4686 -3.4552 -3.4552 -3.4240 -3.4240 0.0918 0.0918 0.7863 0.7863 0.8409 0.8409 1.9774 1.9774 3.4739 3.4739 3.7266 3.7266 3.8693 3.8693 4.1291 4.1291 4.4599 4.4599 4.5284 4.5284 4.6897 4.6897 4.9199 4.9199 5.0396 5.0396 5.6609 5.6609 7.5029 7.5029 8.0764 8.0764 8.2240 8.2240 8.6419 8.6419 8.9395 8.9395 9.7575 9.7575 10.0398 10.0398 10.5413 10.5414 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 = 0.2500-0.1463-0.0000 ( 7647 PWs) bands (ev): -8.7947 -8.7947 -8.7516 -8.7516 -8.7387 -8.7387 -8.7291 -8.7291 -8.0438 -8.0438 -7.9266 -7.9266 -7.9197 -7.9197 -7.8256 -7.8256 -7.8198 -7.8198 -7.8089 -7.8089 -6.2211 -6.2211 -5.7956 -5.7956 -5.7803 -5.7803 -5.7398 -5.7398 -5.7053 -5.7053 -5.3281 -5.3281 -5.1783 -5.1783 -5.0509 -5.0509 -3.6936 -3.6936 -3.5729 -3.5729 -3.4622 -3.4622 -3.4602 -3.4602 -3.3998 -3.3998 -3.3915 -3.3915 0.3686 0.3686 1.3868 1.3868 1.4491 1.4491 2.0604 2.0604 2.5418 2.5418 3.0278 3.0278 3.5268 3.5268 3.7566 3.7566 3.7676 3.7676 3.9334 3.9334 4.4141 4.4141 4.9914 4.9914 5.1187 5.1187 5.2076 5.2076 7.4072 7.4072 8.0307 8.0307 8.2364 8.2364 9.6825 9.6825 10.0799 10.0799 10.2377 10.2377 10.7053 10.7053 11.1197 11.1197 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 = 0.2500-0.1463 0.2897 ( 7630 PWs) bands (ev): -8.7937 -8.7937 -8.7517 -8.7517 -8.7385 -8.7385 -8.7269 -8.7269 -8.0429 -8.0429 -7.9265 -7.9265 -7.9158 -7.9158 -7.8260 -7.8260 -7.8198 -7.8198 -7.8092 -7.8092 -6.1149 -6.1149 -5.7959 -5.7959 -5.7707 -5.7707 -5.7116 -5.7116 -5.7048 -5.7048 -5.3641 -5.3641 -5.2069 -5.2069 -5.1577 -5.1577 -3.6937 -3.6937 -3.5935 -3.5935 -3.4627 -3.4627 -3.4619 -3.4619 -3.4098 -3.4098 -3.3962 -3.3962 0.1690 0.1690 0.9604 0.9604 1.1478 1.1478 2.6421 2.6421 2.6688 2.6688 3.2913 3.2913 3.5967 3.5967 3.8988 3.8988 4.3402 4.3402 4.4167 4.4167 4.6272 4.6272 4.6917 4.6917 4.9174 4.9174 5.3118 5.3118 7.6135 7.6135 7.6584 7.6584 7.9989 7.9989 9.4338 9.4338 9.8054 9.8054 9.9531 9.9531 10.4435 10.4435 10.5313 10.5313 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 = 0.2500-0.1463-0.5793 ( 7598 PWs) bands (ev): -8.7926 -8.7926 -8.7516 -8.7516 -8.7382 -8.7382 -8.7247 -8.7247 -8.0419 -8.0419 -7.9264 -7.9264 -7.9117 -7.9117 -7.8266 -7.8266 -7.8199 -7.8199 -7.8093 -7.8093 -5.9703 -5.9703 -5.7963 -5.7963 -5.7467 -5.7467 -5.7036 -5.7036 -5.6846 -5.6846 -5.4341 -5.4341 -5.3204 -5.3204 -5.1988 -5.1988 -3.6939 -3.6939 -3.6105 -3.6105 -3.4696 -3.4696 -3.4634 -3.4634 -3.4181 -3.4181 -3.4000 -3.4000 0.0257 0.0257 0.7402 0.7402 0.8876 0.8876 2.6700 2.6700 2.9722 2.9722 3.8528 3.8528 4.0012 4.0012 4.0540 4.0540 4.3752 4.3752 4.4973 4.4973 4.6586 4.6586 4.7607 4.7607 4.9633 4.9633 5.6540 5.6540 7.0042 7.0042 7.8544 7.8544 8.1369 8.1369 8.8662 8.8662 9.3300 9.3300 9.3439 9.3439 10.1138 10.1138 10.3036 10.3037 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 =-0.5000-0.2809-0.2897 ( 7616 PWs) bands (ev): -8.7802 -8.7802 -8.7802 -8.7802 -8.7023 -8.7023 -8.7023 -8.7023 -7.9937 -7.9937 -7.9937 -7.9937 -7.8591 -7.8591 -7.8591 -7.8591 -7.8504 -7.8504 -7.8504 -7.8504 -5.8484 -5.8484 -5.8484 -5.8484 -5.7305 -5.7305 -5.7305 -5.7305 -5.6134 -5.6134 -5.6134 -5.6134 -5.2194 -5.2194 -5.2194 -5.2194 -3.5636 -3.5636 -3.5636 -3.5636 -3.5062 -3.5062 -3.5062 -3.5062 -3.4569 -3.4569 -3.4569 -3.4569 0.7793 0.7793 0.7793 0.7793 1.0744 1.0744 1.0744 1.0744 3.3602 3.3602 3.3602 3.3602 3.9736 3.9736 3.9736 3.9736 4.3449 4.3449 4.3449 4.3449 4.8464 4.8464 4.8464 4.8464 5.1076 5.1076 5.1076 5.1076 7.7939 7.7939 7.7939 7.7939 9.1203 9.1203 9.1203 9.1203 9.8421 9.8421 9.8421 9.8421 10.4615 10.4616 10.4616 10.4616 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 =-0.5000-0.2809-0.0000 ( 7612 PWs) bands (ev): -8.7810 -8.7810 -8.7794 -8.7794 -8.7029 -8.7029 -8.7018 -8.7018 -7.9938 -7.9938 -7.9935 -7.9935 -7.8599 -7.8599 -7.8582 -7.8582 -7.8506 -7.8506 -7.8503 -7.8503 -5.8782 -5.8782 -5.8245 -5.8245 -5.7489 -5.7489 -5.7042 -5.7042 -5.6768 -5.6768 -5.5260 -5.5260 -5.2551 -5.2551 -5.2103 -5.2103 -3.5698 -3.5698 -3.5572 -3.5572 -3.5148 -3.5148 -3.4933 -3.4933 -3.4707 -3.4707 -3.4482 -3.4482 0.6892 0.6892 0.8556 0.8556 0.9646 0.9646 1.2555 1.2555 3.1068 3.1068 3.4163 3.4163 3.9101 3.9101 4.2408 4.2408 4.3522 4.3522 4.3983 4.3983 4.5978 4.5978 4.9295 4.9295 4.9658 4.9658 5.3381 5.3381 7.5169 7.5169 7.9236 7.9236 8.9603 8.9603 9.5338 9.5338 9.7031 9.7031 10.1395 10.1395 10.4054 10.4057 10.6065 10.6069 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 0.0058-0.1448 ( 7625 PWs) bands (ev): -8.7889 -8.7889 -8.7689 -8.7689 -8.7173 -8.7173 -8.7129 -8.7129 -8.0378 -8.0378 -7.9276 -7.9276 -7.9023 -7.9023 -7.8600 -7.8600 -7.8364 -7.8364 -7.8089 -7.8089 -6.0039 -6.0039 -5.7915 -5.7915 -5.7596 -5.7596 -5.7196 -5.7196 -5.6961 -5.6961 -5.4054 -5.4054 -5.3121 -5.3121 -5.1438 -5.1438 -3.6590 -3.6590 -3.5697 -3.5697 -3.4684 -3.4684 -3.4644 -3.4644 -3.4486 -3.4486 -3.4281 -3.4281 0.3684 0.3684 0.9913 0.9913 1.1500 1.1500 1.5422 1.5422 3.0653 3.0653 3.6881 3.6881 3.7099 3.7099 3.9819 3.9819 4.3052 4.3052 4.3670 4.3670 4.5941 4.5941 4.8293 4.8293 4.9692 4.9692 5.3261 5.3261 7.3603 7.3603 8.1228 8.1228 8.3641 8.3641 9.2660 9.2660 9.6725 9.6725 10.1475 10.1475 10.3020 10.3020 10.6815 10.6816 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 0.0058-0.7242 ( 7609 PWs) bands (ev): -8.7874 -8.7874 -8.7694 -8.7694 -8.7150 -8.7150 -8.7129 -8.7129 -8.0369 -8.0369 -7.9238 -7.9238 -7.9020 -7.9020 -7.8601 -7.8601 -7.8376 -7.8376 -7.8089 -7.8089 -5.8917 -5.8917 -5.7876 -5.7876 -5.7365 -5.7365 -5.6929 -5.6929 -5.6288 -5.6288 -5.4954 -5.4954 -5.3400 -5.3400 -5.2775 -5.2775 -3.6558 -3.6558 -3.5881 -3.5881 -3.4784 -3.4784 -3.4686 -3.4686 -3.4552 -3.4552 -3.4240 -3.4240 0.0918 0.0918 0.7863 0.7863 0.8409 0.8409 1.9774 1.9774 3.4739 3.4739 3.7266 3.7266 3.8693 3.8693 4.1291 4.1291 4.4599 4.4599 4.5284 4.5284 4.6897 4.6897 4.9199 4.9199 5.0396 5.0396 5.6609 5.6609 7.5029 7.5029 8.0764 8.0764 8.2240 8.2240 8.6419 8.6419 8.9395 8.9395 9.7575 9.7575 10.0398 10.0398 10.5414 10.5414 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 =-0.5000-0.8544-0.5793 ( 7624 PWs) bands (ev): -8.7936 -8.7936 -8.7516 -8.7516 -8.7384 -8.7384 -8.7269 -8.7269 -8.0428 -8.0428 -7.9266 -7.9266 -7.9157 -7.9157 -7.8260 -7.8260 -7.8196 -7.8196 -7.8090 -7.8090 -6.0528 -6.0528 -5.7973 -5.7973 -5.7724 -5.7724 -5.7555 -5.7555 -5.6904 -5.6904 -5.4331 -5.4331 -5.2640 -5.2640 -5.0750 -5.0750 -3.6937 -3.6937 -3.5937 -3.5937 -3.4672 -3.4672 -3.4632 -3.4632 -3.4030 -3.4030 -3.4005 -3.4005 0.3043 0.3043 1.0805 1.0805 1.1942 1.1942 1.8275 1.8275 2.8066 2.8066 3.2313 3.2313 3.6994 3.6994 4.3592 4.3592 4.3779 4.3779 4.4282 4.4282 4.5643 4.5643 4.8329 4.8329 4.9507 4.9507 5.3995 5.3995 7.5413 7.5413 7.6723 7.6723 7.8828 7.8828 8.8329 8.8329 9.4173 9.4173 9.6821 9.6821 10.6611 10.6611 10.9935 10.9936 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 =-0.5000-0.8544-0.2897 ( 7598 PWs) bands (ev): -8.7926 -8.7926 -8.7516 -8.7516 -8.7382 -8.7382 -8.7247 -8.7247 -8.0419 -8.0419 -7.9264 -7.9264 -7.9117 -7.9117 -7.8266 -7.8266 -7.8199 -7.8199 -7.8093 -7.8093 -5.9703 -5.9703 -5.7963 -5.7963 -5.7467 -5.7467 -5.7036 -5.7036 -5.6846 -5.6846 -5.4341 -5.4341 -5.3204 -5.3204 -5.1988 -5.1988 -3.6939 -3.6939 -3.6105 -3.6105 -3.4696 -3.4696 -3.4634 -3.4634 -3.4181 -3.4181 -3.4000 -3.4000 0.0257 0.0257 0.7402 0.7402 0.8876 0.8876 2.6700 2.6700 2.9722 2.9722 3.8528 3.8528 4.0013 4.0013 4.0540 4.0540 4.3752 4.3752 4.4973 4.4973 4.6586 4.6586 4.7607 4.7607 4.9633 4.9633 5.6540 5.6540 7.0042 7.0042 7.8544 7.8544 8.1369 8.1369 8.8662 8.8662 9.3300 9.3300 9.3439 9.3439 10.1138 10.1138 10.3037 10.3037 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 =-0.5000-0.8544-1.1586 ( 7614 PWs) bands (ev): -8.7916 -8.7916 -8.7517 -8.7517 -8.7381 -8.7381 -8.7227 -8.7227 -8.0410 -8.0410 -7.9264 -7.9264 -7.9079 -7.9079 -7.8272 -7.8272 -7.8201 -7.8201 -7.8097 -7.8097 -5.8738 -5.8738 -5.7959 -5.7959 -5.7157 -5.7157 -5.6897 -5.6897 -5.5481 -5.5481 -5.4382 -5.4382 -5.4277 -5.4277 -5.3799 -5.3799 -3.6941 -3.6941 -3.6246 -3.6246 -3.4766 -3.4766 -3.4637 -3.4637 -3.4288 -3.4288 -3.4016 -3.4016 -0.2076 -0.2076 0.5166 0.5166 0.7384 0.7384 3.3837 3.3837 3.4988 3.4988 4.0702 4.0702 4.0783 4.0783 4.1216 4.1216 4.2872 4.2872 4.3784 4.3784 4.5939 4.5939 4.6082 4.6082 5.1865 5.1865 6.0434 6.0434 6.7191 6.7191 8.0338 8.0338 8.3909 8.3909 8.8038 8.8038 8.8094 8.8094 9.0562 9.0562 9.5850 9.5850 9.6659 9.6659 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 6.4225 ev ! total energy = -597.26442159 Ry Harris-Foulkes estimate = -597.26442159 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.61283203 Ry hartree contribution = 137.21216637 Ry xc contribution = -176.72226280 Ry ewald contribution = -381.14149313 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TlInS2.save init_run : 3.74s CPU 3.84s WALL ( 1 calls) electrons : 135.62s CPU 137.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 3.35s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 114.66s CPU 115.87s WALL ( 13 calls) sum_band : 19.44s CPU 19.68s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.42s CPU 1.43s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 648 calls) cegterg : 111.79s CPU 112.89s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.91s CPU 2.85s WALL ( 312 calls) addusdens : 0.60s CPU 0.61s WALL ( 13 calls) Called by *egterg: h_psi : 73.08s CPU 74.08s WALL ( 1253 calls) s_psi : 5.65s CPU 5.60s WALL ( 1253 calls) g_psi : 0.07s CPU 0.05s WALL ( 917 calls) cdiaghg : 27.97s CPU 28.04s WALL ( 1205 calls) cegterg:over : 3.12s CPU 3.21s WALL ( 917 calls) cegterg:upda : 1.72s CPU 1.73s WALL ( 917 calls) cegterg:last : 0.82s CPU 0.83s WALL ( 312 calls) cdiaghg:chol : 1.11s CPU 1.09s WALL ( 1205 calls) cdiaghg:inve : 0.74s CPU 0.74s WALL ( 1205 calls) cdiaghg:para : 2.12s CPU 2.13s WALL ( 2410 calls) Called by h_psi: h_psi:vloc : 64.52s CPU 65.57s WALL ( 1253 calls) h_psi:vnl : 8.45s CPU 8.42s WALL ( 1253 calls) add_vuspsi : 4.42s CPU 4.40s WALL ( 1253 calls) General routines calbec : 5.68s CPU 5.68s WALL ( 1565 calls) fft : 0.22s CPU 0.23s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 76.79s CPU 78.04s WALL ( 333876 calls) interpolate : 0.10s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 59.27s CPU 59.96s WALL ( 334377 calls) PWSCF : 2m27.39s CPU 2m37.23s WALL This run was terminated on: 5:36:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=