Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:24 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 70 30 8 3305 906 135 Max 71 31 9 3309 929 140 Sum 5077 2161 595 238121 65955 9841 bravais-lattice index = 14 lattice parameter (alat) = 13.0350 a.u. unit-cell volume = 1566.0958 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 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)= 13.035002 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Pt 10.00 195.08400 Pt( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 238121 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 65955 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 230, 94) NL pseudopotentials 0.54 Mb ( 115, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3309) G-vector shells 0.01 Mb ( 1012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 230, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 77.99582, renormalised to 78.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 83.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -505.53327043 Ry Harris-Foulkes estimate = -506.42878140 Ry estimated scf accuracy < 1.11569412 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.6 total cpu time spent up to now is 16.9 secs total energy = -505.53512865 Ry Harris-Foulkes estimate = -507.20148518 Ry estimated scf accuracy < 4.32635581 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.6 total cpu time spent up to now is 22.3 secs total energy = -506.16928196 Ry Harris-Foulkes estimate = -506.24108410 Ry estimated scf accuracy < 0.39871061 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 5.2 total cpu time spent up to now is 28.7 secs total energy = -502.89342471 Ry Harris-Foulkes estimate = -507.03777610 Ry estimated scf accuracy < 1255.31023889 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 4.0 total cpu time spent up to now is 34.7 secs total energy = -506.23389627 Ry Harris-Foulkes estimate = -506.20870528 Ry estimated scf accuracy < 0.14033798 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.6 secs total energy = -506.23687568 Ry Harris-Foulkes estimate = -506.23459003 Ry estimated scf accuracy < 0.12220412 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 42.6 secs total energy = -506.23696374 Ry Harris-Foulkes estimate = -506.23699636 Ry estimated scf accuracy < 0.08467912 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 46.5 secs total energy = -506.23673354 Ry Harris-Foulkes estimate = -506.23700318 Ry estimated scf accuracy < 0.06234307 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 50.4 secs total energy = -506.23665762 Ry Harris-Foulkes estimate = -506.23677141 Ry estimated scf accuracy < 0.03792833 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 54.3 secs total energy = -506.23660359 Ry Harris-Foulkes estimate = -506.23667054 Ry estimated scf accuracy < 0.02686342 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 1.5 total cpu time spent up to now is 58.4 secs total energy = -506.23651175 Ry Harris-Foulkes estimate = -506.23660977 Ry estimated scf accuracy < 0.02043093 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 62.3 secs total energy = -506.23645880 Ry Harris-Foulkes estimate = -506.23652358 Ry estimated scf accuracy < 0.01194159 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.2 secs total energy = -506.23634890 Ry Harris-Foulkes estimate = -506.23646846 Ry estimated scf accuracy < 0.00616003 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 1.5 total cpu time spent up to now is 70.2 secs total energy = -506.23640799 Ry Harris-Foulkes estimate = -506.23640759 Ry estimated scf accuracy < 0.00000106 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.2 total cpu time spent up to now is 75.9 secs total energy = -506.23641042 Ry Harris-Foulkes estimate = -506.23641039 Ry estimated scf accuracy < 0.00000086 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 79.8 secs total energy = -506.23641042 Ry Harris-Foulkes estimate = -506.23641042 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 84.1 secs total energy = -506.23641042 Ry Harris-Foulkes estimate = -506.23641042 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.0 secs total energy = -506.23641042 Ry Harris-Foulkes estimate = -506.23641042 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.5 total cpu time spent up to now is 92.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8291 PWs) bands (ev): -10.7217 -10.7217 -9.7461 -9.7461 -9.7093 -9.7093 -9.7093 -9.7093 -9.6628 -9.6628 -9.6628 -9.6628 -6.2215 -6.2215 -6.2215 -6.2215 -6.2025 -6.2025 -6.2025 -6.2025 -4.0376 -4.0376 -4.0376 -4.0376 -4.0323 -4.0323 -4.0120 -4.0120 -4.0120 -4.0120 -4.0120 -4.0120 -1.4032 -1.4032 -1.1152 -1.1152 -1.1152 -1.1152 -0.4588 -0.4588 -0.4588 -0.4588 -0.3260 -0.3260 0.4835 0.4835 0.7441 0.7441 0.7441 0.7441 1.1668 1.1668 1.1884 1.1884 2.7850 2.7850 2.7850 2.7850 2.8389 2.8389 2.8389 2.8389 2.8459 2.8459 2.9069 2.9069 3.1511 3.1511 3.1511 3.1511 3.2766 3.2766 3.6540 3.6540 3.7241 3.7241 3.7241 3.7241 6.9239 6.9239 6.9239 6.9239 9.5731 9.5731 9.5803 9.5803 9.8998 9.8998 11.0376 11.0376 11.0376 11.0376 11.3490 11.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 8231 PWs) bands (ev): -10.6625 -10.6625 -9.7873 -9.7873 -9.7470 -9.7470 -9.7459 -9.7459 -9.6605 -9.6605 -9.6218 -9.6218 -6.2257 -6.2257 -6.2213 -6.2213 -6.2131 -6.2131 -6.2075 -6.2075 -4.0434 -4.0434 -4.0418 -4.0418 -4.0346 -4.0346 -4.0277 -4.0277 -4.0260 -4.0260 -4.0165 -4.0165 -1.2344 -1.2344 -1.1681 -1.1681 -1.1552 -1.1552 -0.5487 -0.5487 -0.4415 -0.4415 -0.2537 -0.2537 0.2860 0.2860 0.8210 0.8210 1.0070 1.0070 1.2111 1.2111 1.3022 1.3022 2.4195 2.4195 2.4317 2.4317 2.8938 2.8938 2.9584 2.9584 3.0558 3.0558 3.1022 3.1022 3.2221 3.2221 3.3170 3.3170 3.5130 3.5130 3.5454 3.5454 3.6026 3.6026 3.7578 3.7578 6.7513 6.7513 6.7642 6.7642 8.9507 8.9507 9.0419 9.0419 10.3140 10.3140 10.3616 10.3616 10.5136 10.5136 10.7359 10.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8242 PWs) bands (ev): -10.5914 -10.5914 -9.8659 -9.8659 -9.7682 -9.7682 -9.7671 -9.7671 -9.6476 -9.6476 -9.5973 -9.5973 -6.2273 -6.2273 -6.2260 -6.2260 -6.2189 -6.2189 -6.2147 -6.2147 -4.0476 -4.0476 -4.0467 -4.0467 -4.0465 -4.0465 -4.0426 -4.0426 -4.0293 -4.0293 -4.0236 -4.0236 -1.2848 -1.2848 -1.2008 -1.2008 -1.0202 -1.0202 -0.4982 -0.4982 -0.3927 -0.3927 -0.1321 -0.1321 0.0656 0.0656 0.8067 0.8067 1.1528 1.1528 1.2629 1.2629 1.3758 1.3758 2.2050 2.2050 2.2835 2.2835 3.0241 3.0241 3.0938 3.0938 3.0945 3.0945 3.1599 3.1599 3.1862 3.1862 3.4233 3.4233 3.4252 3.4252 3.4679 3.4679 3.6237 3.6237 4.1946 4.1946 6.6031 6.6031 6.6324 6.6324 8.2965 8.2965 8.3127 8.3127 9.8581 9.8581 9.8798 9.8798 10.4764 10.4764 10.5383 11.4602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8231 PWs) bands (ev): -10.6625 -10.6625 -9.7873 -9.7873 -9.7470 -9.7470 -9.7459 -9.7459 -9.6605 -9.6605 -9.6218 -9.6218 -6.2257 -6.2257 -6.2213 -6.2213 -6.2131 -6.2131 -6.2075 -6.2075 -4.0434 -4.0434 -4.0418 -4.0418 -4.0346 -4.0346 -4.0277 -4.0277 -4.0260 -4.0260 -4.0165 -4.0165 -1.2344 -1.2344 -1.1681 -1.1681 -1.1552 -1.1552 -0.5487 -0.5487 -0.4415 -0.4415 -0.2537 -0.2537 0.2860 0.2860 0.8210 0.8210 1.0070 1.0070 1.2111 1.2111 1.3022 1.3022 2.4195 2.4195 2.4317 2.4317 2.8938 2.8938 2.9584 2.9584 3.0558 3.0558 3.1022 3.1022 3.2221 3.2221 3.3170 3.3170 3.5130 3.5130 3.5454 3.5454 3.6026 3.6026 3.7578 3.7578 6.7513 6.7513 6.7642 6.7642 8.9507 8.9507 9.0419 9.0419 10.3140 10.3140 10.3616 10.3616 10.5136 10.5136 10.7359 10.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8220 PWs) bands (ev): -10.6438 -10.6438 -9.8163 -9.8163 -9.7418 -9.7418 -9.7023 -9.7023 -9.6661 -9.6661 -9.6591 -9.6591 -6.2265 -6.2265 -6.2226 -6.2226 -6.2176 -6.2176 -6.2075 -6.2075 -4.0498 -4.0498 -4.0387 -4.0387 -4.0368 -4.0368 -4.0345 -4.0345 -4.0304 -4.0304 -4.0152 -4.0152 -1.3124 -1.3124 -1.1389 -1.1389 -1.0830 -1.0830 -0.6283 -0.6283 -0.4018 -0.4018 -0.2091 -0.2091 0.3847 0.3847 0.7364 0.7364 0.9181 0.9181 1.3328 1.3328 1.4234 1.4234 2.3166 2.3166 2.3790 2.3790 2.7307 2.7307 2.9423 2.9423 3.0727 3.0727 3.2370 3.2370 3.3356 3.3356 3.3583 3.3583 3.4129 3.4129 3.5060 3.5060 3.7127 3.7127 3.8256 3.8256 6.4288 6.4288 6.9198 6.9198 8.7297 8.7297 8.9819 8.9819 10.1339 10.1339 10.2882 10.2882 10.3421 10.3421 10.7369 10.7369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8258 PWs) bands (ev): -10.5731 -10.5731 -9.8751 -9.8751 -9.7604 -9.7604 -9.7376 -9.7376 -9.6681 -9.6681 -9.6280 -9.6280 -6.2298 -6.2298 -6.2280 -6.2280 -6.2215 -6.2215 -6.2141 -6.2141 -4.0555 -4.0555 -4.0516 -4.0516 -4.0464 -4.0464 -4.0424 -4.0424 -4.0317 -4.0317 -4.0234 -4.0234 -1.3562 -1.3562 -1.1934 -1.1934 -0.8714 -0.8714 -0.6482 -0.6482 -0.4265 -0.4265 -0.1774 -0.1774 0.3793 0.3793 0.8011 0.8011 1.0892 1.0892 1.2482 1.2482 1.5034 1.5034 2.2116 2.2116 2.3667 2.3667 2.6602 2.6602 2.8794 2.8794 3.0803 3.0803 3.1208 3.1208 3.1938 3.1938 3.4002 3.4002 3.5492 3.5492 3.6757 3.6757 3.8454 3.8454 4.2028 4.2028 6.2649 6.2649 6.7628 6.7628 8.2117 8.2117 8.4602 8.4602 9.5500 9.5500 9.7262 9.7262 10.0776 10.0776 10.3688 10.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8242 PWs) bands (ev): -10.5958 -10.5958 -9.8586 -9.8586 -9.7679 -9.7679 -9.7260 -9.7260 -9.6761 -9.6761 -9.6135 -9.6135 -6.2291 -6.2291 -6.2237 -6.2237 -6.2207 -6.2207 -6.2135 -6.2135 -4.0528 -4.0528 -4.0452 -4.0452 -4.0414 -4.0414 -4.0407 -4.0407 -4.0319 -4.0319 -4.0239 -4.0239 -1.2679 -1.2679 -1.2185 -1.2185 -0.9665 -0.9665 -0.6189 -0.6189 -0.4544 -0.4544 -0.2269 -0.2269 0.4295 0.4295 0.7339 0.7339 1.1099 1.1099 1.2799 1.2799 1.3778 1.3778 2.3103 2.3103 2.4143 2.4143 2.6087 2.6087 3.0419 3.0419 3.0822 3.0822 3.1384 3.1384 3.2750 3.2750 3.3477 3.3477 3.4481 3.4481 3.5441 3.5441 3.7965 3.7965 4.0862 4.0862 6.5565 6.5565 6.6118 6.6118 8.4522 8.4522 8.6204 8.6204 9.6206 9.6206 9.8341 9.8341 10.2692 10.2692 10.4673 10.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8242 PWs) bands (ev): -10.5914 -10.5914 -9.8659 -9.8659 -9.7682 -9.7682 -9.7671 -9.7671 -9.6476 -9.6476 -9.5973 -9.5973 -6.2273 -6.2273 -6.2260 -6.2260 -6.2189 -6.2189 -6.2147 -6.2147 -4.0476 -4.0476 -4.0467 -4.0467 -4.0465 -4.0465 -4.0426 -4.0426 -4.0293 -4.0293 -4.0236 -4.0236 -1.2848 -1.2848 -1.2008 -1.2008 -1.0202 -1.0202 -0.4982 -0.4982 -0.3927 -0.3927 -0.1321 -0.1321 0.0656 0.0656 0.8067 0.8067 1.1528 1.1528 1.2629 1.2629 1.3758 1.3758 2.2050 2.2050 2.2835 2.2835 3.0241 3.0241 3.0938 3.0938 3.0945 3.0945 3.1599 3.1599 3.1862 3.1862 3.4233 3.4233 3.4252 3.4252 3.4679 3.4679 3.6237 3.6237 4.1946 4.1946 6.6031 6.6031 6.6324 6.6324 8.2965 8.2965 8.3127 8.3127 9.8581 9.8581 9.8798 9.8798 10.4764 10.4764 10.5383 11.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8258 PWs) bands (ev): -10.5731 -10.5731 -9.8751 -9.8751 -9.7604 -9.7604 -9.7376 -9.7376 -9.6681 -9.6681 -9.6280 -9.6280 -6.2298 -6.2298 -6.2280 -6.2280 -6.2215 -6.2215 -6.2141 -6.2141 -4.0555 -4.0555 -4.0516 -4.0516 -4.0464 -4.0464 -4.0424 -4.0424 -4.0317 -4.0317 -4.0234 -4.0234 -1.3562 -1.3562 -1.1934 -1.1934 -0.8714 -0.8714 -0.6482 -0.6482 -0.4265 -0.4265 -0.1774 -0.1774 0.3793 0.3793 0.8011 0.8011 1.0892 1.0892 1.2482 1.2482 1.5034 1.5034 2.2116 2.2116 2.3667 2.3667 2.6602 2.6602 2.8794 2.8794 3.0803 3.0803 3.1208 3.1208 3.1938 3.1938 3.4002 3.4002 3.5492 3.5492 3.6757 3.6757 3.8454 3.8454 4.2028 4.2028 6.2649 6.2649 6.7628 6.7628 8.2117 8.2117 8.4602 8.4602 9.5500 9.5500 9.7262 9.7262 10.0776 10.0776 10.3688 10.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8232 PWs) bands (ev): -10.5535 -10.5535 -9.8765 -9.8765 -9.7667 -9.7667 -9.6952 -9.6952 -9.6856 -9.6856 -9.6694 -9.6694 -6.2324 -6.2324 -6.2314 -6.2314 -6.2235 -6.2235 -6.2128 -6.2128 -4.0629 -4.0629 -4.0570 -4.0570 -4.0505 -4.0505 -4.0437 -4.0437 -4.0329 -4.0329 -4.0189 -4.0189 -1.4681 -1.4681 -1.1805 -1.1805 -0.7610 -0.7610 -0.6793 -0.6793 -0.2826 -0.2826 -0.0379 -0.0379 0.0909 0.0909 0.9075 0.9075 1.1263 1.1263 1.4239 1.4239 1.4685 1.4685 2.1554 2.1554 2.1584 2.1584 2.6577 2.6577 2.8667 2.8667 2.9263 2.9263 3.0082 3.0082 3.1228 3.1228 3.6723 3.6723 3.7325 3.7325 3.8101 3.8101 3.8978 3.8978 4.2514 4.2514 5.9156 5.9156 6.9168 6.9168 7.8470 7.8470 8.3544 8.3544 9.5782 9.5782 9.6102 9.6102 9.8389 9.8389 10.3962 10.3962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8258 PWs) bands (ev): -10.5731 -10.5731 -9.8751 -9.8751 -9.7604 -9.7604 -9.7376 -9.7376 -9.6681 -9.6681 -9.6280 -9.6280 -6.2298 -6.2298 -6.2280 -6.2280 -6.2215 -6.2215 -6.2141 -6.2141 -4.0555 -4.0555 -4.0516 -4.0516 -4.0464 -4.0464 -4.0424 -4.0424 -4.0317 -4.0317 -4.0234 -4.0234 -1.3562 -1.3562 -1.1934 -1.1934 -0.8714 -0.8714 -0.6482 -0.6482 -0.4265 -0.4265 -0.1774 -0.1774 0.3793 0.3793 0.8011 0.8011 1.0892 1.0892 1.2482 1.2482 1.5034 1.5034 2.2116 2.2116 2.3667 2.3667 2.6602 2.6602 2.8794 2.8794 3.0803 3.0803 3.1208 3.1208 3.1938 3.1938 3.4002 3.4002 3.5492 3.5492 3.6757 3.6757 3.8454 3.8454 4.2028 4.2028 6.2649 6.2649 6.7628 6.7628 8.2117 8.2117 8.4602 8.4602 9.5500 9.5500 9.7262 9.7262 10.0776 10.0776 10.3688 10.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8242 PWs) bands (ev): -10.5958 -10.5958 -9.8586 -9.8586 -9.7679 -9.7679 -9.7260 -9.7260 -9.6761 -9.6761 -9.6135 -9.6135 -6.2291 -6.2291 -6.2237 -6.2237 -6.2207 -6.2207 -6.2135 -6.2135 -4.0528 -4.0528 -4.0452 -4.0452 -4.0414 -4.0414 -4.0407 -4.0407 -4.0319 -4.0319 -4.0239 -4.0239 -1.2679 -1.2679 -1.2185 -1.2185 -0.9665 -0.9665 -0.6189 -0.6189 -0.4544 -0.4544 -0.2269 -0.2269 0.4295 0.4295 0.7339 0.7339 1.1099 1.1099 1.2799 1.2799 1.3778 1.3778 2.3103 2.3103 2.4143 2.4143 2.6087 2.6087 3.0419 3.0419 3.0822 3.0822 3.1384 3.1384 3.2750 3.2750 3.3477 3.3477 3.4481 3.4481 3.5441 3.5441 3.7965 3.7965 4.0862 4.0862 6.5565 6.5565 6.6118 6.6118 8.4522 8.4522 8.6204 8.6204 9.6206 9.6206 9.8341 9.8341 10.2692 10.2692 10.4673 10.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8268 PWs) bands (ev): -10.5492 -10.5492 -9.8926 -9.8926 -9.7502 -9.7502 -9.7402 -9.7402 -9.6834 -9.6834 -9.6313 -9.6313 -6.2323 -6.2323 -6.2300 -6.2300 -6.2208 -6.2208 -6.2168 -6.2168 -4.0582 -4.0582 -4.0549 -4.0549 -4.0510 -4.0510 -4.0444 -4.0444 -4.0303 -4.0303 -4.0271 -4.0271 -1.3670 -1.3670 -1.2184 -1.2184 -0.7319 -0.7319 -0.6200 -0.6200 -0.6094 -0.6094 -0.1597 -0.1597 0.6464 0.6464 0.7137 0.7137 1.0148 1.0148 1.3386 1.3386 1.4443 1.4443 2.4192 2.4192 2.4364 2.4364 2.4478 2.4478 2.6933 2.6933 2.8977 2.8977 3.2556 3.2556 3.2753 3.2753 3.3825 3.3825 3.4047 3.4047 3.7969 3.7969 4.0163 4.0163 4.2966 4.2966 6.1962 6.1962 6.6990 6.6990 8.1576 8.1576 8.3598 8.3598 9.3485 9.3485 9.5739 9.5739 9.9420 9.9420 10.0508 10.0508 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 0.0000 0.0000 0.0000 0.0000 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 5.2335 ev ! total energy = -506.23641042 Ry Harris-Foulkes estimate = -506.23641042 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -114.59135815 Ry hartree contribution = 103.48501995 Ry xc contribution = -152.97156476 Ry ewald contribution = -342.15850747 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Tl2PtCl6.save init_run : 1.95s CPU 2.08s WALL ( 1 calls) electrons : 85.27s CPU 86.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.44s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 65.47s CPU 66.28s WALL ( 19 calls) sum_band : 15.78s CPU 15.92s WALL ( 19 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.24s CPU 0.25s WALL ( 20 calls) newd : 3.56s CPU 3.60s WALL ( 20 calls) mix_rho : 0.18s CPU 0.18s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 507 calls) cegterg : 62.90s CPU 63.60s WALL ( 247 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.57s WALL ( 247 calls) addusdens : 2.54s CPU 2.54s WALL ( 19 calls) Called by *egterg: h_psi : 44.46s CPU 45.12s WALL ( 768 calls) s_psi : 3.32s CPU 3.34s WALL ( 768 calls) g_psi : 0.04s CPU 0.04s WALL ( 508 calls) cdiaghg : 11.58s CPU 11.60s WALL ( 755 calls) cegterg:over : 1.79s CPU 1.83s WALL ( 508 calls) cegterg:upda : 1.05s CPU 1.08s WALL ( 508 calls) cegterg:last : 0.56s CPU 0.54s WALL ( 247 calls) cdiaghg:chol : 0.53s CPU 0.52s WALL ( 755 calls) cdiaghg:inve : 0.29s CPU 0.33s WALL ( 755 calls) cdiaghg:para : 0.72s CPU 0.70s WALL ( 1510 calls) Called by h_psi: h_psi:vloc : 37.27s CPU 37.95s WALL ( 768 calls) h_psi:vnl : 7.11s CPU 7.10s WALL ( 768 calls) add_vuspsi : 3.78s CPU 3.84s WALL ( 768 calls) General routines calbec : 4.73s CPU 4.68s WALL ( 1015 calls) fft : 0.67s CPU 0.64s WALL ( 604 calls) ffts : 0.05s CPU 0.05s WALL ( 156 calls) fftw : 42.62s CPU 43.22s WALL ( 259256 calls) interpolate : 0.21s CPU 0.22s WALL ( 156 calls) Parallel routines fft_scatter : 27.71s CPU 28.08s WALL ( 260016 calls) PWSCF : 1m32.30s CPU 1m35.17s WALL This run was terminated on: 9:40:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=