Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:47:28 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 42 32 9 1547 1032 154 Max 43 33 10 1553 1052 158 Sum 3055 2347 661 111547 75089 11113 bravais-lattice index = 14 lattice parameter (alat) = 13.3223 a.u. unit-cell volume = 1671.9450 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 13.322293 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Sn 14.00 118.71000 Sn( 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: 111547 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 75089 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 292, 98) NL pseudopotentials 0.68 Mb ( 146, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 292, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.92 Mb ( 306, 2, 98) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 81.99490, renormalised to 82.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.5 total cpu time spent up to now is 16.1 secs total energy = -603.98107764 Ry Harris-Foulkes estimate = -604.26576444 Ry estimated scf accuracy < 0.39540078 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.4 secs total energy = -604.07154684 Ry Harris-Foulkes estimate = -604.19008984 Ry estimated scf accuracy < 0.21219780 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.7 total cpu time spent up to now is 28.7 secs total energy = -604.10565297 Ry Harris-Foulkes estimate = -604.13071019 Ry estimated scf accuracy < 0.10999098 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 35.9 secs total energy = -603.78097222 Ry Harris-Foulkes estimate = -604.31337263 Ry estimated scf accuracy < 51.09633522 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.6 total cpu time spent up to now is 42.5 secs total energy = -604.12627081 Ry Harris-Foulkes estimate = -604.12606188 Ry estimated scf accuracy < 0.01374357 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 1.2 total cpu time spent up to now is 47.4 secs total energy = -604.12660827 Ry Harris-Foulkes estimate = -604.12658212 Ry estimated scf accuracy < 0.00366411 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 1.1 total cpu time spent up to now is 52.6 secs total energy = -604.12663584 Ry Harris-Foulkes estimate = -604.12664798 Ry estimated scf accuracy < 0.00150506 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 1.1 total cpu time spent up to now is 58.4 secs total energy = -604.12663755 Ry Harris-Foulkes estimate = -604.12664468 Ry estimated scf accuracy < 0.00048901 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 1.0 total cpu time spent up to now is 63.0 secs total energy = -604.12663973 Ry Harris-Foulkes estimate = -604.12664096 Ry estimated scf accuracy < 0.00006505 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -604.12664081 Ry Harris-Foulkes estimate = -604.12664083 Ry estimated scf accuracy < 0.00000170 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 2.8 total cpu time spent up to now is 74.1 secs total energy = -604.12664092 Ry Harris-Foulkes estimate = -604.12664096 Ry estimated scf accuracy < 0.00000285 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 1.2 total cpu time spent up to now is 79.1 secs total energy = -604.12664093 Ry Harris-Foulkes estimate = -604.12664094 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 1.6 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6755 -16.6755 -16.6755 -16.6755 -16.5491 -16.5491 -11.0551 -11.0551 -10.0680 -10.0680 -10.0500 -10.0500 -10.0500 -10.0500 -9.4535 -9.4535 -9.4535 -9.4535 -6.9105 -6.9105 -6.9105 -6.9105 -6.8977 -6.8977 -6.8977 -6.8977 -4.7220 -4.7220 -4.7220 -4.7220 -4.7192 -4.7192 -4.7049 -4.7049 -4.7049 -4.7049 -4.7045 -4.7045 -3.1767 -3.1767 -0.2794 -0.2794 -0.1718 -0.1718 -0.1718 -0.1718 0.4865 0.4865 0.5492 0.5492 0.7305 0.7305 0.7635 0.7635 0.7635 0.7635 2.4075 2.4075 2.4220 2.4220 2.4220 2.4220 2.4821 2.4821 2.5980 2.5980 2.5980 2.5980 2.6108 2.6108 2.6108 2.6108 3.1847 3.1847 3.2554 3.2554 3.2554 3.2554 6.1665 6.1665 8.6625 8.6625 8.7103 8.7103 10.0590 10.0590 10.0828 10.0828 10.0828 10.0828 10.1372 10.1372 10.1372 10.1372 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 0.0000 0.0000 0.0000 0.0000 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 ( 9390 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6755 -16.6755 -16.6755 -16.6755 -16.5491 -16.5491 -11.0032 -11.0032 -10.1288 -10.1288 -10.0331 -10.0331 -10.0216 -10.0216 -9.4877 -9.4877 -9.4869 -9.4869 -6.9144 -6.9144 -6.9103 -6.9103 -6.9053 -6.9053 -6.9010 -6.9010 -4.7270 -4.7270 -4.7264 -4.7264 -4.7194 -4.7194 -4.7152 -4.7152 -4.7143 -4.7143 -4.7076 -4.7076 -3.0259 -3.0259 -0.4259 -0.4259 -0.0886 -0.0886 -0.0454 -0.0454 0.0230 0.0230 0.3719 0.3719 0.9199 0.9199 0.9354 0.9354 1.7652 1.7652 2.1680 2.1680 2.1971 2.1971 2.3730 2.3730 2.3763 2.3763 2.5291 2.5291 2.5717 2.5717 2.6679 2.6679 2.7001 2.7001 3.0532 3.0532 3.1227 3.1227 3.1327 3.1327 6.6234 6.6234 8.1825 8.1825 8.2026 8.2026 9.4606 9.4606 9.5371 9.5371 9.9028 9.9028 9.9851 9.9851 10.1283 10.1283 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 0.0000 0.0000 0.0000 0.0000 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 ( 9390 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6756 -16.6756 -16.6755 -16.6755 -16.5491 -16.5491 -10.9418 -10.9418 -10.2095 -10.2095 -10.0016 -10.0016 -9.9891 -9.9891 -9.5259 -9.5259 -9.5242 -9.5242 -6.9162 -6.9162 -6.9149 -6.9149 -6.9074 -6.9074 -6.9070 -6.9070 -4.7308 -4.7308 -4.7280 -4.7280 -4.7277 -4.7277 -4.7274 -4.7274 -4.7143 -4.7143 -4.7137 -4.7137 -2.8590 -2.8590 -0.5697 -0.5697 -0.2739 -0.2739 0.0656 0.0656 0.2143 0.2143 0.2737 0.2737 1.1954 1.1954 1.2004 1.2004 1.7830 1.7830 1.8273 1.8273 2.1347 2.1347 2.1350 2.1350 2.5067 2.5067 2.6445 2.6445 2.6788 2.6788 2.7286 2.7286 2.8686 2.8686 2.9356 2.9356 2.9748 2.9748 3.0135 3.0135 7.0633 7.0633 7.6017 7.6017 7.6312 7.6312 9.0943 9.0943 9.1128 9.1128 9.7185 9.7185 9.7647 9.7647 9.8395 9.8395 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 0.0000 0.0000 0.0000 0.0000 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 ( 9390 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6755 -16.6755 -16.6755 -16.6755 -16.5491 -16.5491 -11.0032 -11.0032 -10.1288 -10.1288 -10.0331 -10.0331 -10.0216 -10.0216 -9.4877 -9.4877 -9.4869 -9.4869 -6.9144 -6.9144 -6.9103 -6.9103 -6.9053 -6.9053 -6.9010 -6.9010 -4.7270 -4.7270 -4.7264 -4.7264 -4.7194 -4.7194 -4.7152 -4.7152 -4.7143 -4.7143 -4.7076 -4.7076 -3.0259 -3.0259 -0.4259 -0.4259 -0.0886 -0.0886 -0.0454 -0.0454 0.0230 0.0230 0.3719 0.3719 0.9199 0.9199 0.9354 0.9354 1.7652 1.7652 2.1680 2.1680 2.1971 2.1971 2.3730 2.3730 2.3763 2.3763 2.5291 2.5291 2.5717 2.5717 2.6679 2.6679 2.7001 2.7001 3.0532 3.0532 3.1227 3.1227 3.1327 3.1327 6.6234 6.6234 8.1825 8.1825 8.2026 8.2026 9.4606 9.4606 9.5371 9.5371 9.9028 9.9028 9.9851 9.9851 10.1283 10.1283 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 0.0000 0.0000 0.0000 0.0000 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 ( 9405 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6756 -16.6756 -16.6755 -16.6755 -16.5491 -16.5491 -10.9865 -10.9865 -10.0770 -10.0770 -10.0586 -10.0586 -10.0527 -10.0527 -9.5505 -9.5505 -9.4465 -9.4465 -6.9149 -6.9149 -6.9119 -6.9119 -6.9086 -6.9086 -6.9005 -6.9005 -4.7319 -4.7319 -4.7241 -4.7241 -4.7216 -4.7216 -4.7202 -4.7202 -4.7173 -4.7173 -4.7056 -4.7056 -2.9725 -2.9725 -0.2987 -0.2987 -0.2368 -0.2368 -0.1181 -0.1181 -0.0521 -0.0521 0.4216 0.4216 1.0603 1.0603 1.0704 1.0704 1.8788 1.8788 2.1179 2.1179 2.2162 2.2162 2.2861 2.2861 2.3736 2.3736 2.4924 2.4924 2.5930 2.5930 2.6041 2.6041 2.8031 2.8031 2.8923 2.8923 2.9351 2.9351 3.2391 3.2391 6.7703 6.7703 7.9969 7.9969 8.1645 8.1645 9.3574 9.3574 9.4977 9.4977 9.5098 9.5098 9.9574 9.9574 10.4029 10.4029 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 0.0000 0.0000 0.0000 0.0000 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 ( 9389 PWs) bands (ev): -17.6676 -17.6676 -17.6675 -17.6675 -16.6757 -16.6757 -16.6755 -16.6755 -16.5491 -16.5491 -10.9255 -10.9255 -10.1480 -10.1480 -10.0398 -10.0398 -10.0267 -10.0267 -9.5830 -9.5830 -9.4798 -9.4798 -6.9178 -6.9178 -6.9164 -6.9164 -6.9109 -6.9109 -6.9052 -6.9052 -4.7359 -4.7359 -4.7322 -4.7322 -4.7282 -4.7282 -4.7260 -4.7260 -4.7188 -4.7188 -4.7113 -4.7113 -2.7984 -2.7984 -0.4668 -0.4668 -0.3900 -0.3900 -0.0318 -0.0318 0.1415 0.1415 0.3005 0.3005 1.3715 1.3715 1.4678 1.4678 1.7862 1.7862 1.8362 1.8362 2.1838 2.1838 2.2908 2.2908 2.3082 2.3082 2.5329 2.5329 2.6413 2.6413 2.6750 2.6750 2.7001 2.7001 2.7894 2.7894 2.9900 2.9900 3.1062 3.1062 7.1639 7.1639 7.5924 7.5924 7.7502 7.7502 8.8583 8.8583 8.9914 8.9914 9.3458 9.3458 9.6194 9.6194 10.3246 10.3246 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 0.0000 0.0000 0.0000 0.0000 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 ( 9389 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6756 -16.6756 -16.6756 -16.6756 -16.5491 -16.5491 -10.9453 -10.9453 -10.1468 -10.1468 -10.0662 -10.0662 -9.9948 -9.9948 -9.5250 -9.5250 -9.5142 -9.5142 -6.9173 -6.9173 -6.9129 -6.9129 -6.9099 -6.9099 -6.9053 -6.9053 -4.7342 -4.7342 -4.7270 -4.7270 -4.7256 -4.7256 -4.7233 -4.7233 -4.7190 -4.7190 -4.7126 -4.7126 -2.8585 -2.8585 -0.4542 -0.4542 -0.3480 -0.3480 0.0311 0.0311 0.1164 0.1164 0.2529 0.2529 1.1392 1.1392 1.3811 1.3811 1.8602 1.8602 2.0328 2.0328 2.1467 2.1467 2.3011 2.3011 2.3379 2.3379 2.4778 2.4778 2.5806 2.5806 2.6921 2.6921 2.8183 2.8183 2.9009 2.9009 2.9798 2.9798 2.9998 2.9998 7.0582 7.0582 7.7676 7.7676 7.8644 7.8644 8.9011 8.9011 9.0884 9.0884 9.5311 9.5311 9.6886 9.6886 10.2262 10.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9390 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6756 -16.6756 -16.6755 -16.6755 -16.5491 -16.5491 -10.9418 -10.9418 -10.2095 -10.2095 -10.0016 -10.0016 -9.9891 -9.9891 -9.5259 -9.5259 -9.5242 -9.5242 -6.9162 -6.9162 -6.9149 -6.9149 -6.9074 -6.9074 -6.9070 -6.9070 -4.7308 -4.7308 -4.7280 -4.7280 -4.7277 -4.7277 -4.7274 -4.7274 -4.7143 -4.7143 -4.7137 -4.7137 -2.8590 -2.8590 -0.5697 -0.5697 -0.2739 -0.2739 0.0656 0.0656 0.2143 0.2143 0.2737 0.2737 1.1954 1.1954 1.2004 1.2004 1.7830 1.7830 1.8273 1.8273 2.1347 2.1347 2.1350 2.1350 2.5067 2.5067 2.6445 2.6445 2.6788 2.6788 2.7286 2.7286 2.8686 2.8686 2.9356 2.9356 2.9748 2.9748 3.0135 3.0135 7.0633 7.0633 7.6017 7.6017 7.6312 7.6312 9.0943 9.0943 9.1128 9.1128 9.7185 9.7185 9.7647 9.7647 9.8395 9.8395 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 0.0000 0.0000 0.0000 0.0000 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 ( 9389 PWs) bands (ev): -17.6676 -17.6676 -17.6675 -17.6675 -16.6757 -16.6757 -16.6755 -16.6755 -16.5491 -16.5491 -10.9255 -10.9255 -10.1480 -10.1480 -10.0398 -10.0398 -10.0267 -10.0267 -9.5830 -9.5830 -9.4798 -9.4798 -6.9178 -6.9178 -6.9164 -6.9164 -6.9109 -6.9109 -6.9052 -6.9052 -4.7359 -4.7359 -4.7322 -4.7322 -4.7282 -4.7282 -4.7260 -4.7260 -4.7188 -4.7188 -4.7113 -4.7113 -2.7984 -2.7984 -0.4668 -0.4668 -0.3900 -0.3900 -0.0318 -0.0318 0.1415 0.1415 0.3005 0.3005 1.3715 1.3715 1.4678 1.4678 1.7862 1.7862 1.8362 1.8362 2.1838 2.1838 2.2908 2.2908 2.3082 2.3082 2.5329 2.5329 2.6413 2.6413 2.6750 2.6750 2.7001 2.7001 2.7894 2.7894 2.9900 2.9900 3.1062 3.1062 7.1639 7.1639 7.5924 7.5924 7.7502 7.7502 8.8583 8.8583 8.9914 8.9914 9.3458 9.3458 9.6194 9.6194 10.3246 10.3246 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 0.0000 0.0000 0.0000 0.0000 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 ( 9384 PWs) bands (ev): -17.6676 -17.6676 -17.6675 -17.6675 -16.6758 -16.6758 -16.6754 -16.6754 -16.5491 -16.5491 -10.9073 -10.9073 -10.0891 -10.0891 -10.0641 -10.0641 -10.0555 -10.0555 -9.6576 -9.6576 -9.4394 -9.4394 -6.9194 -6.9194 -6.9194 -6.9194 -6.9133 -6.9133 -6.9032 -6.9032 -4.7423 -4.7423 -4.7355 -4.7355 -4.7300 -4.7300 -4.7283 -4.7283 -4.7205 -4.7205 -4.7064 -4.7064 -2.7362 -2.7362 -0.5422 -0.5422 -0.3793 -0.3793 0.0100 0.0100 0.0872 0.0872 0.3697 0.3697 1.5971 1.5971 1.6829 1.6829 1.7298 1.7298 1.8230 1.8230 1.8336 1.8336 2.3010 2.3010 2.4388 2.4388 2.4644 2.4644 2.5584 2.5584 2.5849 2.5849 2.6267 2.6267 2.6387 2.6387 3.1681 3.1681 3.2414 3.2414 7.0962 7.0962 7.4717 7.4717 7.6812 7.6812 8.8688 8.8688 8.9327 8.9327 9.1083 9.1083 9.6544 9.6544 10.7127 10.7127 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 0.0000 0.0000 0.0000 0.0000 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 ( 9389 PWs) bands (ev): -17.6676 -17.6676 -17.6675 -17.6675 -16.6757 -16.6757 -16.6755 -16.6755 -16.5491 -16.5491 -10.9255 -10.9255 -10.1480 -10.1480 -10.0398 -10.0398 -10.0267 -10.0267 -9.5830 -9.5830 -9.4798 -9.4798 -6.9178 -6.9178 -6.9164 -6.9164 -6.9109 -6.9109 -6.9052 -6.9052 -4.7359 -4.7359 -4.7322 -4.7322 -4.7282 -4.7282 -4.7260 -4.7260 -4.7188 -4.7188 -4.7113 -4.7113 -2.7984 -2.7984 -0.4668 -0.4668 -0.3900 -0.3900 -0.0318 -0.0318 0.1415 0.1415 0.3005 0.3005 1.3715 1.3715 1.4678 1.4678 1.7862 1.7862 1.8362 1.8362 2.1838 2.1838 2.2908 2.2908 2.3082 2.3082 2.5329 2.5329 2.6413 2.6413 2.6750 2.6750 2.7001 2.7001 2.7894 2.7894 2.9900 2.9900 3.1062 3.1062 7.1639 7.1639 7.5924 7.5924 7.7502 7.7502 8.8583 8.8583 8.9914 8.9914 9.3458 9.3458 9.6194 9.6194 10.3246 10.3246 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 0.0000 0.0000 0.0000 0.0000 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 ( 9389 PWs) bands (ev): -17.6675 -17.6675 -17.6675 -17.6675 -16.6756 -16.6756 -16.6756 -16.6756 -16.5491 -16.5491 -10.9453 -10.9453 -10.1468 -10.1468 -10.0662 -10.0662 -9.9948 -9.9948 -9.5250 -9.5250 -9.5142 -9.5142 -6.9173 -6.9173 -6.9129 -6.9129 -6.9099 -6.9099 -6.9053 -6.9053 -4.7342 -4.7342 -4.7270 -4.7270 -4.7256 -4.7256 -4.7233 -4.7233 -4.7190 -4.7190 -4.7126 -4.7126 -2.8585 -2.8585 -0.4542 -0.4542 -0.3480 -0.3480 0.0311 0.0311 0.1164 0.1164 0.2529 0.2529 1.1392 1.1392 1.3811 1.3811 1.8602 1.8602 2.0328 2.0328 2.1467 2.1467 2.3011 2.3011 2.3379 2.3379 2.4778 2.4778 2.5806 2.5806 2.6921 2.6921 2.8183 2.8183 2.9009 2.9009 2.9798 2.9798 2.9998 2.9998 7.0582 7.0582 7.7676 7.7676 7.8644 7.8644 8.9011 8.9011 9.0884 9.0884 9.5311 9.5311 9.6886 9.6886 10.2262 10.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9420 PWs) bands (ev): -17.6676 -17.6676 -17.6675 -17.6675 -16.6757 -16.6757 -16.6755 -16.6755 -16.5491 -16.5491 -10.9050 -10.9050 -10.0928 -10.0928 -10.0735 -10.0735 -10.0666 -10.0666 -9.5814 -9.5814 -9.4938 -9.4938 -6.9193 -6.9193 -6.9183 -6.9183 -6.9095 -6.9095 -6.9079 -6.9079 -4.7368 -4.7368 -4.7356 -4.7356 -4.7302 -4.7302 -4.7284 -4.7284 -4.7166 -4.7166 -4.7151 -4.7151 -2.7345 -2.7345 -0.4582 -0.4582 -0.4573 -0.4573 -0.0128 -0.0128 0.1608 0.1608 0.2291 0.2291 1.6845 1.6845 1.7479 1.7479 1.7495 1.7495 1.7860 1.7860 1.8746 1.8746 2.3295 2.3295 2.3307 2.3307 2.4240 2.4240 2.4412 2.4412 2.5898 2.5898 2.9106 2.9106 2.9146 2.9146 2.9691 2.9691 2.9825 2.9825 7.2272 7.2272 7.6412 7.6412 7.6597 7.6597 8.7145 8.7145 8.8684 8.8684 9.2366 9.2366 9.3267 9.3267 10.6509 10.6509 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 0.0000 0.0000 0.0000 0.0000 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 3.6312 ev ! total energy = -604.12664094 Ry Harris-Foulkes estimate = -604.12664094 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.82290772 Ry hartree contribution = 146.51350841 Ry xc contribution = -177.61517736 Ry ewald contribution = -370.20206427 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Tl2SnCl6.save init_run : 2.45s CPU 2.55s WALL ( 1 calls) electrons : 77.00s CPU 77.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.02s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.39s CPU 63.04s WALL ( 14 calls) sum_band : 12.68s CPU 12.85s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 1.80s CPU 1.84s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 377 calls) cegterg : 60.12s CPU 60.70s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.91s WALL ( 182 calls) addusdens : 0.86s CPU 0.86s WALL ( 14 calls) Called by *egterg: h_psi : 41.70s CPU 42.24s WALL ( 602 calls) s_psi : 2.71s CPU 2.68s WALL ( 602 calls) g_psi : 0.04s CPU 0.04s WALL ( 407 calls) cdiaghg : 12.65s CPU 12.63s WALL ( 576 calls) cegterg:over : 1.87s CPU 1.91s WALL ( 407 calls) cegterg:upda : 0.89s CPU 0.95s WALL ( 407 calls) cegterg:last : 0.51s CPU 0.55s WALL ( 182 calls) cdiaghg:chol : 0.47s CPU 0.46s WALL ( 576 calls) cdiaghg:inve : 0.28s CPU 0.33s WALL ( 576 calls) cdiaghg:para : 0.86s CPU 0.78s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 35.86s CPU 36.36s WALL ( 602 calls) h_psi:vnl : 5.75s CPU 5.80s WALL ( 602 calls) add_vuspsi : 3.09s CPU 3.09s WALL ( 602 calls) General routines calbec : 3.84s CPU 3.90s WALL ( 784 calls) fft : 0.24s CPU 0.24s WALL ( 428 calls) ffts : 0.04s CPU 0.05s WALL ( 112 calls) fftw : 42.96s CPU 43.63s WALL ( 198588 calls) interpolate : 0.14s CPU 0.12s WALL ( 112 calls) Parallel routines fft_scatter : 30.72s CPU 31.60s WALL ( 199128 calls) PWSCF : 1m26.13s CPU 1m28.92s WALL This run was terminated on: 9:48:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=