Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21: 9 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 81 33 9 3857 1019 151 Max 82 34 10 3862 1050 156 Sum 5839 2407 673 277865 74369 10957 bravais-lattice index = 14 lattice parameter (alat) = 13.9849 a.u. unit-cell volume = 1825.1212 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 433.0000 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)= 13.984917 celldm(2)= 1.000000 celldm(3)= 0.770516 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.770516 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.297832 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3244581), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6489162), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3244581), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6489162), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3244581), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6489162), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3244581), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6489162), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3244581), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 277865 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 74369 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 264, 122) NL pseudopotentials 0.58 Mb ( 132, 288) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3861) G-vector shells 0.01 Mb ( 1916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 264, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.07 Mb ( 288, 2, 122) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 101.99489, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 62.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.5 secs total energy = -618.62978145 Ry Harris-Foulkes estimate = -619.05521582 Ry estimated scf accuracy < 0.62191546 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -618.33346008 Ry Harris-Foulkes estimate = -619.35385477 Ry estimated scf accuracy < 4.75876690 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 5.0 negative rho (up, down): 5.542E-05 0.000E+00 total cpu time spent up to now is 46.1 secs total energy = -585.44540564 Ry Harris-Foulkes estimate = -657.65808776 Ry estimated scf accuracy < 53421.36553946 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 6.0 total cpu time spent up to now is 56.4 secs total energy = -618.80517518 Ry Harris-Foulkes estimate = -618.57526083 Ry estimated scf accuracy < 0.19049997 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 64.5 secs total energy = -618.90656428 Ry Harris-Foulkes estimate = -618.83725362 Ry estimated scf accuracy < 0.30872057 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.9 secs total energy = -618.92143802 Ry Harris-Foulkes estimate = -618.91804740 Ry estimated scf accuracy < 0.30491269 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.4 secs total energy = -618.92435758 Ry Harris-Foulkes estimate = -618.92402373 Ry estimated scf accuracy < 0.24972197 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.3 secs total energy = -618.92423263 Ry Harris-Foulkes estimate = -618.92455618 Ry estimated scf accuracy < 0.23175638 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -618.92396334 Ry Harris-Foulkes estimate = -618.92429815 Ry estimated scf accuracy < 0.20468651 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.0 secs total energy = -618.92372813 Ry Harris-Foulkes estimate = -618.92399531 Ry estimated scf accuracy < 0.17580727 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -618.92346228 Ry Harris-Foulkes estimate = -618.92374694 Ry estimated scf accuracy < 0.15162069 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 107.9 secs total energy = -618.92082211 Ry Harris-Foulkes estimate = -618.92347968 Ry estimated scf accuracy < 0.12620883 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.2 total cpu time spent up to now is 115.0 secs total energy = -618.92211323 Ry Harris-Foulkes estimate = -618.92212449 Ry estimated scf accuracy < 0.00011787 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 5.1 total cpu time spent up to now is 124.4 secs total energy = -618.92213883 Ry Harris-Foulkes estimate = -618.92213971 Ry estimated scf accuracy < 0.00000565 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 3.5 total cpu time spent up to now is 133.8 secs total energy = -618.92214034 Ry Harris-Foulkes estimate = -618.92214069 Ry estimated scf accuracy < 0.00000549 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 139.4 secs total energy = -618.92214053 Ry Harris-Foulkes estimate = -618.92214058 Ry estimated scf accuracy < 0.00000122 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 1.8 total cpu time spent up to now is 145.4 secs total energy = -618.92214057 Ry Harris-Foulkes estimate = -618.92214057 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 3.7 total cpu time spent up to now is 155.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -5.4280 -5.4280 -4.0668 -4.0668 -4.0654 -4.0654 -3.9717 -3.9717 -3.9587 -3.9587 -3.6829 -3.6829 -2.8145 -2.8145 -2.8055 -2.8055 -2.7458 -2.7458 -2.7445 -2.7445 -0.7145 -0.7145 -0.6984 -0.6984 -0.6347 -0.6347 -0.6301 -0.6301 -0.6039 -0.6039 -0.5621 -0.5621 1.7686 1.7686 2.7315 2.7315 2.7399 2.7399 3.2232 3.2232 3.4012 3.4012 3.4426 3.4426 3.5457 3.5457 3.7128 3.7128 3.8305 3.8305 4.5352 4.5352 4.6149 4.6149 5.2995 5.2995 5.3892 5.3892 5.5222 5.5222 5.6135 5.6135 5.9220 5.9220 5.9673 5.9673 6.1192 6.1192 6.2350 6.2350 6.2887 6.2887 6.3412 6.3412 6.4504 6.4504 6.5509 6.5509 6.6970 6.6970 6.7731 6.7731 6.9828 6.9828 7.1657 7.1657 7.1825 7.1825 7.2533 7.2533 7.4109 7.4109 7.6192 7.6192 7.6262 7.6262 7.8057 7.8057 8.1011 8.1011 8.5726 8.5726 10.7203 10.7203 10.8318 10.8318 11.6553 11.6553 11.7193 11.7193 11.7198 11.7198 11.8067 11.8067 12.0659 12.0659 12.9644 12.9644 13.0647 13.0647 14.1792 14.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3245 ( 9293 PWs) bands (ev): -5.3470 -5.3470 -4.1248 -4.1248 -4.1234 -4.1234 -3.9081 -3.9081 -3.9052 -3.9052 -3.7927 -3.7927 -2.7952 -2.7952 -2.7952 -2.7952 -2.7544 -2.7544 -2.7527 -2.7527 -0.7015 -0.7015 -0.6839 -0.6839 -0.6222 -0.6222 -0.6219 -0.6219 -0.6155 -0.6155 -0.5741 -0.5741 1.9808 1.9808 2.6856 2.6856 2.6914 2.6914 2.7691 2.7691 3.2695 3.2695 3.5516 3.5516 3.6642 3.6642 3.7972 3.7972 4.2291 4.2291 4.4475 4.4475 4.5112 4.5112 4.9465 4.9465 4.9765 4.9765 5.0186 5.0186 5.7328 5.7328 5.7511 5.7511 6.0037 6.0037 6.0878 6.0878 6.2444 6.2444 6.3447 6.3447 6.5499 6.5499 6.5592 6.5592 6.6080 6.6080 6.7822 6.7822 6.8418 6.8418 7.0231 7.0231 7.2289 7.2289 7.2384 7.2384 7.3478 7.3478 7.5997 7.5997 7.6756 7.6756 7.7048 7.7048 7.9031 7.9031 8.1394 8.1394 9.6704 9.6704 10.4902 10.4902 10.9555 10.9555 11.1930 11.1930 11.7386 11.7386 11.7565 11.7565 11.8227 11.8227 12.7120 12.7120 12.7685 12.7685 13.2606 13.2606 13.4700 13.4700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6489 ( 9288 PWs) bands (ev): -5.2523 -5.2523 -4.1605 -4.1605 -4.1599 -4.1599 -3.9194 -3.9194 -3.8714 -3.8714 -3.8682 -3.8682 -2.7862 -2.7862 -2.7743 -2.7743 -2.7702 -2.7702 -2.7503 -2.7503 -0.6877 -0.6877 -0.6784 -0.6784 -0.6207 -0.6207 -0.6097 -0.6097 -0.6085 -0.6085 -0.5859 -0.5859 2.1963 2.1963 2.6347 2.6347 2.6443 2.6443 2.7054 2.7054 3.1713 3.1713 3.5571 3.5571 3.6567 3.6567 3.7752 3.7752 4.3146 4.3146 4.4934 4.4934 4.5016 4.5016 4.5881 4.5881 4.5973 4.5973 4.6376 4.6376 5.7275 5.7275 5.7420 5.7420 6.0013 6.0013 6.0745 6.0745 6.2553 6.2553 6.3433 6.3433 6.5882 6.5882 6.6745 6.6745 6.6844 6.6844 6.9271 6.9271 7.0306 7.0306 7.1732 7.1732 7.2532 7.2532 7.4036 7.4036 7.5467 7.5467 7.6229 7.6229 7.8484 7.8484 8.0408 8.0408 8.1530 8.1530 8.1763 8.1763 9.0701 9.0701 11.1022 11.1022 11.1752 11.1752 11.2380 11.2380 11.4593 11.4593 11.8335 11.8335 11.8978 11.8978 12.0613 12.0613 12.3709 12.3709 13.2841 13.2842 13.7166 13.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9316 PWs) bands (ev): -5.2752 -5.2752 -4.3221 -4.3221 -4.1608 -4.1608 -3.9484 -3.9484 -3.8610 -3.8610 -3.6794 -3.6794 -2.8085 -2.8085 -2.8028 -2.8028 -2.7603 -2.7603 -2.7500 -2.7500 -0.7081 -0.7081 -0.6920 -0.6920 -0.6430 -0.6430 -0.6256 -0.6256 -0.6163 -0.6163 -0.5766 -0.5766 2.0593 2.0593 2.7228 2.7228 2.9753 2.9753 3.2655 3.2655 3.4441 3.4441 3.4836 3.4836 3.7321 3.7321 3.7725 3.7725 3.9112 3.9112 4.4978 4.4978 4.6396 4.6396 4.7142 4.7142 5.0517 5.0517 5.1766 5.1766 5.2769 5.2769 5.5041 5.5041 5.7912 5.7912 5.8294 5.8294 6.1221 6.1221 6.1496 6.1496 6.4814 6.4814 6.5883 6.5883 6.7039 6.7039 6.8370 6.8370 6.8967 6.8967 7.0498 7.0498 7.1853 7.1853 7.2801 7.2801 7.4427 7.4427 7.5853 7.5853 7.7196 7.7196 8.0237 8.0237 8.2519 8.2519 8.5810 8.5810 9.1569 9.1569 10.3484 10.3484 10.6721 10.6721 10.9514 10.9514 11.1265 11.1265 11.5690 11.5690 11.6798 11.6798 11.9915 11.9915 12.7355 12.7355 13.0822 13.0822 13.5148 13.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3245 ( 9308 PWs) bands (ev): -5.1994 -5.1994 -4.2577 -4.2577 -4.1889 -4.1889 -4.0075 -4.0075 -3.8333 -3.8333 -3.7852 -3.7852 -2.8018 -2.8018 -2.7859 -2.7859 -2.7667 -2.7667 -2.7529 -2.7529 -0.6986 -0.6986 -0.6806 -0.6806 -0.6350 -0.6350 -0.6245 -0.6245 -0.6139 -0.6139 -0.5818 -0.5818 2.2292 2.2292 2.5464 2.5464 2.7892 2.7892 2.9300 2.9300 3.5747 3.5747 3.6177 3.6177 3.7198 3.7198 3.8097 3.8097 4.1337 4.1337 4.2883 4.2883 4.3784 4.3784 4.6015 4.6015 5.0184 5.0184 5.2670 5.2670 5.3978 5.3978 5.6441 5.6441 5.7764 5.7764 5.8416 5.8416 6.0898 6.0898 6.1885 6.1885 6.4633 6.4633 6.5193 6.5193 6.6600 6.6600 6.9380 6.9380 6.9831 6.9831 7.1372 7.1372 7.1720 7.1720 7.2981 7.2981 7.4712 7.4712 7.5736 7.5736 7.9186 7.9186 8.0498 8.0498 8.4038 8.4038 8.5088 8.5088 9.1148 9.1148 10.4644 10.4644 10.7865 10.7865 11.2065 11.2065 11.3641 11.3641 11.4281 11.4281 11.5851 11.5851 12.0720 12.0720 12.7693 12.7693 13.1258 13.1258 13.5295 13.5295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6489 ( 9300 PWs) bands (ev): -5.1080 -5.1080 -4.2770 -4.2770 -4.1492 -4.1492 -3.9681 -3.9681 -3.9095 -3.9095 -3.8858 -3.8858 -2.7897 -2.7897 -2.7820 -2.7820 -2.7677 -2.7677 -2.7530 -2.7530 -0.6860 -0.6860 -0.6734 -0.6734 -0.6344 -0.6344 -0.6218 -0.6218 -0.5992 -0.5992 -0.5905 -0.5905 2.3273 2.3273 2.3782 2.3782 2.7462 2.7462 2.9048 2.9048 3.4670 3.4670 3.6400 3.6400 3.7088 3.7088 3.8769 3.8769 3.9777 3.9777 4.3473 4.3473 4.3688 4.3688 4.5152 4.5152 4.8366 4.8366 5.2691 5.2691 5.4480 5.4480 5.6630 5.6630 5.7349 5.7349 5.8853 5.8853 6.0656 6.0656 6.2034 6.2034 6.4100 6.4100 6.5170 6.5170 6.7045 6.7045 6.9083 6.9083 6.9874 6.9874 7.1031 7.1031 7.3555 7.3555 7.4988 7.4988 7.6872 7.6872 7.8693 7.8693 7.9104 7.9104 8.1795 8.1795 8.2672 8.2672 8.5981 8.5981 9.2045 9.2045 10.1675 10.1675 10.7735 10.7735 10.9619 10.9619 11.2996 11.2996 11.4711 11.4711 11.8520 11.8520 12.5133 12.5133 12.7796 12.7796 13.0529 13.0529 13.4815 13.4815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9304 PWs) bands (ev): -4.9610 -4.9610 -4.7176 -4.7176 -4.2132 -4.2132 -3.9474 -3.9474 -3.8012 -3.8012 -3.6755 -3.6755 -2.8054 -2.8054 -2.7920 -2.7920 -2.7788 -2.7788 -2.7560 -2.7560 -0.7039 -0.7039 -0.6814 -0.6814 -0.6544 -0.6544 -0.6296 -0.6296 -0.6163 -0.6163 -0.5930 -0.5930 2.4096 2.4096 2.6991 2.6991 3.2557 3.2557 3.3331 3.3331 3.6447 3.6447 3.6928 3.6928 3.8375 3.8375 3.9741 3.9741 4.0082 4.0082 4.1856 4.1856 4.2159 4.2159 4.4583 4.4583 4.7289 4.7289 4.8354 4.8354 4.9223 4.9223 5.1366 5.1366 5.6474 5.6474 5.7289 5.7289 6.0663 6.0663 6.0921 6.0921 6.4399 6.4399 6.6462 6.6462 6.7403 6.7403 6.7979 6.7979 7.1329 7.1329 7.2124 7.2124 7.3284 7.3284 7.5182 7.5182 7.6729 7.6729 7.7922 7.7922 8.2299 8.2299 8.2828 8.2828 8.4564 8.4564 8.7074 8.7074 9.5265 9.5265 9.9735 9.9735 10.3761 10.3761 10.6281 10.6281 10.9072 10.9072 11.2126 11.2126 11.4503 11.4503 11.8843 11.8843 12.7365 12.7365 12.7616 12.7616 13.2714 13.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3245 ( 9310 PWs) bands (ev): -4.8951 -4.8951 -4.6595 -4.6595 -4.1805 -4.1805 -3.9781 -3.9781 -3.8472 -3.8472 -3.7785 -3.7785 -2.7959 -2.7959 -2.7909 -2.7909 -2.7734 -2.7734 -2.7567 -2.7567 -0.6949 -0.6949 -0.6676 -0.6676 -0.6575 -0.6575 -0.6308 -0.6308 -0.6072 -0.6072 -0.5912 -0.5912 2.3140 2.3140 2.4444 2.4444 3.2188 3.2188 3.3281 3.3281 3.5169 3.5169 3.6949 3.6949 3.8292 3.8292 3.9646 3.9646 4.0733 4.0733 4.1659 4.1659 4.3109 4.3109 4.5498 4.5498 4.6908 4.6908 4.8805 4.8805 5.0676 5.0676 5.2303 5.2303 5.6719 5.6719 5.7802 5.7802 6.0370 6.0370 6.1298 6.1298 6.4217 6.4217 6.5535 6.5535 6.7281 6.7281 6.9037 6.9037 7.0600 7.0600 7.3139 7.3139 7.3809 7.3809 7.5042 7.5042 7.7000 7.7000 7.9901 7.9901 8.2249 8.2249 8.3711 8.3711 8.4609 8.4609 8.5691 8.5691 8.9217 8.9217 10.1529 10.1529 10.4281 10.4281 10.6536 10.6536 11.0255 11.0255 11.2788 11.2788 11.5945 11.5945 11.9544 11.9544 12.5378 12.5378 12.9390 12.9390 13.5141 13.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6489 ( 9304 PWs) bands (ev): -4.8163 -4.8163 -4.5928 -4.5928 -4.1367 -4.1367 -4.0121 -4.0121 -3.9026 -3.9026 -3.8998 -3.8998 -2.7925 -2.7925 -2.7922 -2.7922 -2.7594 -2.7594 -2.7589 -2.7589 -0.6834 -0.6834 -0.6741 -0.6741 -0.6454 -0.6454 -0.6235 -0.6235 -0.5988 -0.5988 -0.5935 -0.5935 2.1838 2.1838 2.3047 2.3047 3.0456 3.0456 3.3018 3.3018 3.5829 3.5829 3.7292 3.7292 3.8469 3.8469 3.9002 3.9002 4.0368 4.0368 4.1928 4.1928 4.3367 4.3367 4.6324 4.6324 4.6991 4.6991 5.0067 5.0067 5.0763 5.0763 5.4104 5.4104 5.7182 5.7182 5.7824 5.7824 6.0626 6.0626 6.1490 6.1490 6.3697 6.3697 6.4700 6.4700 6.6395 6.6395 6.9280 6.9280 7.1211 7.1211 7.3188 7.3188 7.3243 7.3243 7.5344 7.5344 7.8476 7.8476 7.9336 7.9336 8.2032 8.2032 8.2584 8.2584 8.4966 8.4966 8.5060 8.5060 9.3336 9.3336 10.1262 10.1262 10.1274 10.1274 10.6171 10.6171 11.1736 11.1736 11.2320 11.2320 11.6219 11.6219 12.1474 12.1474 12.8842 12.8842 13.3069 13.3069 13.3125 13.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 9317 PWs) bands (ev): -5.0069 -5.0069 -4.5168 -4.5168 -4.4435 -4.4435 -3.8540 -3.8540 -3.8189 -3.8189 -3.6753 -3.6753 -2.8070 -2.8070 -2.7925 -2.7925 -2.7755 -2.7755 -2.7568 -2.7568 -0.7071 -0.7071 -0.6785 -0.6785 -0.6531 -0.6531 -0.6304 -0.6304 -0.6147 -0.6147 -0.5950 -0.5950 2.4792 2.4792 2.6883 2.6883 3.1920 3.1920 3.3675 3.3675 3.4811 3.4811 3.6968 3.6968 3.7807 3.7807 3.9557 3.9557 4.0741 4.0741 4.1317 4.1317 4.2927 4.2927 4.5242 4.5242 4.6426 4.6426 4.8586 4.8586 5.2302 5.2302 5.2967 5.2967 5.5047 5.5047 5.5861 5.5861 5.9331 5.9331 6.1738 6.1738 6.4446 6.4446 6.5189 6.5189 6.5959 6.5959 6.8217 6.8217 7.2437 7.2437 7.3470 7.3470 7.4888 7.4888 7.6061 7.6061 7.6854 7.6854 7.8581 7.8581 7.9004 7.9004 8.3394 8.3394 8.4142 8.4142 8.7664 8.7664 9.1044 9.1044 10.1379 10.1379 10.4946 10.4946 10.6206 10.6206 11.0092 11.0092 11.1118 11.1118 11.5467 11.5467 12.2496 12.2496 12.3912 12.3912 12.8110 12.8110 13.2135 13.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.3245 ( 9313 PWs) bands (ev): -4.9377 -4.9377 -4.4692 -4.4692 -4.4053 -4.4053 -3.8985 -3.8985 -3.8480 -3.8480 -3.7798 -3.7798 -2.7984 -2.7984 -2.7852 -2.7852 -2.7751 -2.7751 -2.7579 -2.7579 -0.6944 -0.6944 -0.6714 -0.6714 -0.6496 -0.6496 -0.6331 -0.6331 -0.6089 -0.6089 -0.5919 -0.5919 2.3380 2.3380 2.4837 2.4837 3.0727 3.0727 3.3489 3.3489 3.5308 3.5308 3.6716 3.6716 3.7993 3.7993 3.8983 3.8983 4.0798 4.0798 4.2614 4.2614 4.3657 4.3657 4.4776 4.4776 4.7673 4.7673 4.9225 4.9225 5.2583 5.2583 5.3174 5.3174 5.5248 5.5248 5.6862 5.6862 5.9395 5.9395 6.1629 6.1629 6.4743 6.4743 6.4942 6.4942 6.5526 6.5526 6.7438 6.7438 7.1718 7.1718 7.3683 7.3683 7.4877 7.4877 7.7153 7.7153 7.7776 7.7776 7.9389 7.9389 7.9845 7.9845 8.2155 8.2155 8.5217 8.5217 8.8481 8.8481 8.9538 8.9538 10.1928 10.1928 10.3526 10.3526 10.5008 10.5008 10.8655 10.8655 11.1904 11.1904 11.7231 11.7231 12.2317 12.2317 12.5100 12.5100 13.0034 13.0034 13.1860 13.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.6489 ( 9282 PWs) bands (ev): -4.8557 -4.8557 -4.4041 -4.4041 -4.3716 -4.3716 -3.9345 -3.9345 -3.9007 -3.9007 -3.8932 -3.8932 -2.7988 -2.7988 -2.7846 -2.7846 -2.7665 -2.7665 -2.7533 -2.7533 -0.6915 -0.6915 -0.6646 -0.6646 -0.6468 -0.6468 -0.6226 -0.6226 -0.6030 -0.6030 -0.5902 -0.5902 2.2042 2.2042 2.2855 2.2855 3.0858 3.0858 3.3643 3.3643 3.4994 3.4994 3.6543 3.6543 3.7281 3.7281 3.9469 3.9469 4.1079 4.1079 4.1967 4.1967 4.2746 4.2746 4.6781 4.6781 4.8481 4.8481 4.9735 4.9735 5.2780 5.2780 5.3809 5.3809 5.5729 5.5729 5.7942 5.7942 5.9613 5.9613 6.1212 6.1212 6.3626 6.3626 6.4805 6.4805 6.5331 6.5331 6.7832 6.7832 6.9915 6.9915 7.4341 7.4341 7.5834 7.5834 7.7955 7.7955 7.8506 7.8506 7.9595 7.9595 8.0672 8.0672 8.2458 8.2458 8.3959 8.3959 8.6981 8.6981 9.0928 9.0928 10.0325 10.0325 10.3356 10.3356 10.8185 10.8185 10.9765 10.9765 11.1174 11.1174 11.7848 11.7848 12.1136 12.1136 12.6962 12.6962 13.0770 13.0770 13.3040 13.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3245 ( 9308 PWs) bands (ev): -5.1971 -5.1971 -4.3332 -4.3332 -4.1066 -4.1066 -3.9375 -3.9375 -3.9135 -3.9135 -3.7837 -3.7837 -2.8014 -2.8014 -2.7864 -2.7864 -2.7692 -2.7692 -2.7508 -2.7508 -0.6991 -0.6991 -0.6813 -0.6813 -0.6354 -0.6354 -0.6250 -0.6250 -0.6124 -0.6124 -0.5814 -0.5814 2.1403 2.1403 2.6254 2.6254 2.8555 2.8555 2.9616 2.9616 3.4373 3.4373 3.6276 3.6276 3.7344 3.7344 3.7863 3.7863 4.1541 4.1541 4.3564 4.3564 4.5313 4.5313 4.6207 4.6207 4.8456 4.8456 5.2575 5.2575 5.3557 5.3557 5.5422 5.5422 5.7688 5.7688 5.8608 5.8608 6.0904 6.0904 6.2274 6.2274 6.4126 6.4126 6.4828 6.4828 6.7109 6.7109 6.8258 6.8258 6.8807 6.8807 7.1148 7.1148 7.2747 7.2747 7.4981 7.4981 7.6141 7.6141 7.6996 7.6996 7.7854 7.7854 8.0359 8.0359 8.2533 8.2533 8.5855 8.5855 9.3030 9.3030 10.4034 10.4034 10.7600 10.7600 10.9311 10.9311 11.2099 11.2099 11.5287 11.5287 11.7063 11.7063 12.4009 12.4009 12.5412 12.5412 12.9164 12.9164 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8190 ev ! total energy = -618.92214058 Ry Harris-Foulkes estimate = -618.92214059 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.07617131 Ry hartree contribution = 116.94331980 Ry xc contribution = -198.09487153 Ry ewald contribution = -459.69441752 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 18 iterations Writing output data file TlPt2Se3.save init_run : 3.94s CPU 4.17s WALL ( 1 calls) electrons : 144.50s CPU 148.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.80s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 120.90s CPU 122.14s WALL ( 19 calls) sum_band : 20.74s CPU 22.09s WALL ( 19 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 19 calls) v_h : 0.00s CPU 0.02s WALL ( 19 calls) v_xc : 0.18s CPU 0.17s WALL ( 19 calls) newd : 2.56s CPU 3.93s WALL ( 19 calls) mix_rho : 0.12s CPU 0.13s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 507 calls) cegterg : 118.46s CPU 119.64s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.99s CPU 2.00s WALL ( 247 calls) addusdens : 1.59s CPU 2.70s WALL ( 19 calls) Called by *egterg: h_psi : 75.93s CPU 76.99s WALL ( 874 calls) s_psi : 6.23s CPU 6.24s WALL ( 874 calls) g_psi : 0.08s CPU 0.07s WALL ( 614 calls) cdiaghg : 28.05s CPU 28.21s WALL ( 848 calls) cegterg:over : 4.40s CPU 4.35s WALL ( 614 calls) cegterg:upda : 2.28s CPU 2.27s WALL ( 614 calls) cegterg:last : 1.06s CPU 1.06s WALL ( 247 calls) cdiaghg:chol : 1.03s CPU 1.12s WALL ( 848 calls) cdiaghg:inve : 0.88s CPU 0.85s WALL ( 848 calls) cdiaghg:para : 1.93s CPU 2.03s WALL ( 1696 calls) Called by h_psi: h_psi:vloc : 66.14s CPU 67.21s WALL ( 874 calls) h_psi:vnl : 9.66s CPU 9.63s WALL ( 874 calls) add_vuspsi : 4.87s CPU 4.90s WALL ( 874 calls) General routines calbec : 6.72s CPU 6.64s WALL ( 1121 calls) fft : 0.66s CPU 0.62s WALL ( 583 calls) ffts : 0.08s CPU 0.08s WALL ( 152 calls) fftw : 77.40s CPU 78.85s WALL ( 353492 calls) interpolate : 0.22s CPU 0.22s WALL ( 152 calls) Parallel routines fft_scatter : 57.28s CPU 57.96s WALL ( 354227 calls) PWSCF : 2m35.40s CPU 2m41.82s WALL This run was terminated on: 9:23:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=