Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:49: 2 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 39 32 9 1367 1015 151 Max 40 33 10 1370 1030 155 Sum 2815 2335 649 98549 73601 10969 bravais-lattice index = 14 lattice parameter (alat) = 13.5054 a.u. unit-cell volume = 1741.8202 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 13.505358 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) Te 6.00 127.60000 Te( 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: 98549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 73601 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 260, 88) NL pseudopotentials 0.61 Mb ( 130, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1368) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 260, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.82 Mb ( 306, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.99578, renormalised to 74.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 54.7 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 1.6 total cpu time spent up to now is 13.5 secs total energy = -469.33784635 Ry Harris-Foulkes estimate = -469.79413677 Ry estimated scf accuracy < 0.60190844 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -469.42572492 Ry Harris-Foulkes estimate = -469.82837747 Ry estimated scf accuracy < 0.84509254 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs total energy = -469.60694919 Ry Harris-Foulkes estimate = -469.62021733 Ry estimated scf accuracy < 0.03042169 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 5.2 total cpu time spent up to now is 30.6 secs total energy = -469.45222877 Ry Harris-Foulkes estimate = -469.72516320 Ry estimated scf accuracy < 20.76357768 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 4.0 total cpu time spent up to now is 36.1 secs total energy = -469.61598446 Ry Harris-Foulkes estimate = -469.61524537 Ry estimated scf accuracy < 0.00370986 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 3.8 total cpu time spent up to now is 40.8 secs total energy = -469.61621003 Ry Harris-Foulkes estimate = -469.61613472 Ry estimated scf accuracy < 0.00087120 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.1 total cpu time spent up to now is 44.8 secs total energy = -469.61622407 Ry Harris-Foulkes estimate = -469.61622255 Ry estimated scf accuracy < 0.00028922 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 1.2 total cpu time spent up to now is 48.6 secs total energy = -469.61622751 Ry Harris-Foulkes estimate = -469.61622726 Ry estimated scf accuracy < 0.00001100 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.6 total cpu time spent up to now is 53.1 secs total energy = -469.61622809 Ry Harris-Foulkes estimate = -469.61622816 Ry estimated scf accuracy < 0.00000286 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 57.1 secs total energy = -469.61622819 Ry Harris-Foulkes estimate = -469.61622821 Ry estimated scf accuracy < 0.00000085 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -12.0456 -12.0456 -10.6151 -10.6151 -10.5893 -10.5893 -10.5893 -10.5893 -10.1738 -10.1738 -10.1738 -10.1738 -7.5657 -7.5657 -7.5657 -7.5657 -7.5548 -7.5548 -7.5548 -7.5548 -6.7832 -6.7832 -5.3754 -5.3754 -5.3754 -5.3754 -5.3723 -5.3723 -5.3607 -5.3607 -5.3607 -5.3607 -5.3605 -5.3605 -1.6422 -1.6422 -1.3594 -1.3594 -1.3594 -1.3594 -0.1671 -0.1671 -0.0803 -0.0803 0.2521 0.2521 0.2816 0.2816 0.2816 0.2816 1.6491 1.6491 1.6491 1.6491 1.7466 1.7466 1.8914 1.8914 1.8914 1.8914 1.9446 1.9446 1.9446 1.9446 1.9528 1.9528 2.5713 2.5713 2.6527 2.6527 2.6527 2.6527 2.8053 2.8053 6.4483 6.4483 7.1035 7.1035 7.1035 7.1035 7.9348 7.9348 8.1445 8.1445 9.4144 9.4144 9.4144 9.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9189 PWs) bands (ev): -12.0077 -12.0077 -10.6751 -10.6751 -10.5769 -10.5769 -10.5610 -10.5610 -10.2068 -10.2068 -10.2065 -10.2065 -7.5688 -7.5688 -7.5654 -7.5654 -7.5614 -7.5614 -7.5576 -7.5576 -6.6836 -6.6836 -5.3792 -5.3792 -5.3785 -5.3785 -5.3729 -5.3729 -5.3692 -5.3692 -5.3684 -5.3684 -5.3630 -5.3630 -1.6530 -1.6530 -1.3329 -1.3329 -1.2036 -1.2036 -0.6295 -0.6295 -0.3720 -0.3720 0.4349 0.4349 0.4454 0.4454 1.1644 1.1644 1.3794 1.3794 1.3973 1.3973 1.6673 1.6673 1.6832 1.6832 1.9273 1.9273 1.9870 1.9870 2.0287 2.0287 2.0367 2.0367 2.4406 2.4406 2.5063 2.5063 2.5327 2.5327 3.2856 3.2856 6.4799 6.4799 7.1908 7.1908 7.4616 7.4616 7.5040 7.5040 7.6200 7.6200 8.7863 8.7864 9.2036 9.2040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9204 PWs) bands (ev): -11.9661 -11.9661 -10.7522 -10.7522 -10.5437 -10.5437 -10.5263 -10.5263 -10.2464 -10.2464 -10.2452 -10.2452 -7.5700 -7.5700 -7.5695 -7.5695 -7.5630 -7.5630 -7.5626 -7.5626 -6.5832 -6.5832 -5.3820 -5.3820 -5.3797 -5.3797 -5.3795 -5.3795 -5.3793 -5.3793 -5.3687 -5.3687 -5.3681 -5.3681 -1.7294 -1.7294 -1.1948 -1.1948 -1.0159 -1.0159 -0.8308 -0.8308 -0.6258 -0.6258 0.6604 0.6604 0.6802 0.6802 1.2121 1.2121 1.2500 1.2500 1.2702 1.2702 1.2871 1.2871 1.8364 1.8364 2.0911 2.0911 2.1510 2.1510 2.1677 2.1677 2.2107 2.2107 2.2729 2.2729 2.3427 2.3427 2.3579 2.3579 3.6465 3.6465 6.3540 6.3540 6.9265 6.9265 7.0610 7.0610 7.4512 7.4512 7.8237 7.8237 8.3981 8.3981 8.4844 8.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9189 PWs) bands (ev): -12.0077 -12.0077 -10.6751 -10.6751 -10.5769 -10.5769 -10.5610 -10.5610 -10.2068 -10.2068 -10.2065 -10.2065 -7.5688 -7.5688 -7.5654 -7.5654 -7.5614 -7.5614 -7.5576 -7.5576 -6.6836 -6.6836 -5.3792 -5.3792 -5.3785 -5.3785 -5.3729 -5.3729 -5.3692 -5.3692 -5.3684 -5.3684 -5.3630 -5.3630 -1.6530 -1.6530 -1.3329 -1.3329 -1.2036 -1.2036 -0.6295 -0.6295 -0.3720 -0.3720 0.4349 0.4349 0.4454 0.4454 1.1644 1.1644 1.3794 1.3794 1.3973 1.3973 1.6673 1.6673 1.6832 1.6832 1.9273 1.9273 1.9870 1.9870 2.0287 2.0287 2.0367 2.0367 2.4406 2.4406 2.5063 2.5063 2.5327 2.5327 3.2856 3.2856 6.4799 6.4799 7.1908 7.1908 7.4616 7.4616 7.5040 7.5040 7.6200 7.6200 8.7858 8.7865 8.9491 9.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9197 PWs) bands (ev): -11.9956 -11.9956 -10.6269 -10.6269 -10.6007 -10.6007 -10.5917 -10.5917 -10.2671 -10.2671 -10.1680 -10.1680 -7.5692 -7.5692 -7.5667 -7.5667 -7.5638 -7.5638 -7.5577 -7.5577 -6.6494 -6.6494 -5.3832 -5.3832 -5.3765 -5.3765 -5.3748 -5.3748 -5.3732 -5.3732 -5.3709 -5.3709 -5.3614 -5.3614 -1.5705 -1.5705 -1.2958 -1.2958 -1.2775 -1.2775 -0.7628 -0.7628 -0.4301 -0.4301 0.5727 0.5727 0.5804 0.5804 1.1509 1.1509 1.2640 1.2640 1.6429 1.6429 1.6446 1.6446 1.7361 1.7361 1.8430 1.8430 1.8982 1.8982 1.9831 1.9831 2.0835 2.0835 2.2925 2.2925 2.3330 2.3330 2.6357 2.6357 3.4383 3.4383 6.6407 6.6407 7.2754 7.2754 7.3129 7.3129 7.4658 7.4658 7.5253 7.5253 8.7184 8.7184 8.8114 8.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9176 PWs) bands (ev): -11.9543 -11.9543 -10.6946 -10.6946 -10.5827 -10.5827 -10.5655 -10.5655 -10.2988 -10.2988 -10.2003 -10.2003 -7.5714 -7.5714 -7.5703 -7.5703 -7.5658 -7.5658 -7.5617 -7.5617 -6.5477 -6.5477 -5.3864 -5.3864 -5.3831 -5.3831 -5.3799 -5.3799 -5.3781 -5.3781 -5.3724 -5.3724 -5.3662 -5.3662 -1.5777 -1.5777 -1.2442 -1.2442 -1.1109 -1.1109 -0.9063 -0.9063 -0.7159 -0.7159 0.8420 0.8420 0.8819 0.8819 1.0005 1.0005 1.2637 1.2637 1.4938 1.4938 1.6359 1.6359 1.6561 1.6561 1.9378 1.9378 2.0012 2.0012 2.0557 2.0557 2.0765 2.0765 2.1585 2.1585 2.3052 2.3052 2.4992 2.4992 3.7700 3.7700 6.6904 6.6904 6.9516 6.9516 7.0827 7.0827 7.4490 7.4490 7.7321 7.7321 8.2064 8.2065 8.3123 8.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9177 PWs) bands (ev): -11.9677 -11.9677 -10.6962 -10.6962 -10.6068 -10.6068 -10.5339 -10.5339 -10.2457 -10.2457 -10.2303 -10.2303 -7.5710 -7.5710 -7.5676 -7.5676 -7.5652 -7.5652 -7.5614 -7.5614 -6.5823 -6.5823 -5.3849 -5.3849 -5.3788 -5.3788 -5.3778 -5.3778 -5.3760 -5.3760 -5.3726 -5.3726 -5.3672 -5.3672 -1.6105 -1.6105 -1.3090 -1.3090 -1.0751 -1.0751 -0.8192 -0.8192 -0.6697 -0.6697 0.6476 0.6476 0.8343 0.8343 1.0548 1.0548 1.3661 1.3661 1.5155 1.5155 1.5458 1.5458 1.7572 1.7572 1.7952 1.7952 1.9424 1.9424 2.1431 2.1431 2.1987 2.1987 2.2197 2.2197 2.3349 2.3349 2.4026 2.4026 3.6649 3.6649 6.6237 6.6237 7.1290 7.1290 7.2212 7.2212 7.3233 7.3233 7.7161 7.7161 8.2288 8.2288 8.4512 8.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9204 PWs) bands (ev): -11.9661 -11.9661 -10.7522 -10.7522 -10.5437 -10.5437 -10.5263 -10.5263 -10.2464 -10.2464 -10.2452 -10.2452 -7.5700 -7.5700 -7.5695 -7.5695 -7.5630 -7.5630 -7.5625 -7.5625 -6.5832 -6.5832 -5.3820 -5.3820 -5.3797 -5.3797 -5.3795 -5.3795 -5.3793 -5.3793 -5.3687 -5.3687 -5.3681 -5.3681 -1.7294 -1.7294 -1.1948 -1.1948 -1.0159 -1.0159 -0.8308 -0.8308 -0.6258 -0.6258 0.6604 0.6604 0.6802 0.6802 1.2121 1.2121 1.2500 1.2500 1.2702 1.2702 1.2871 1.2871 1.8364 1.8364 2.0911 2.0911 2.1510 2.1510 2.1677 2.1677 2.2107 2.2107 2.2729 2.2729 2.3427 2.3427 2.3579 2.3579 3.6465 3.6465 6.3540 6.3540 6.9265 6.9265 7.0610 7.0610 7.4512 7.4512 7.8237 7.8237 8.3981 8.3982 8.4844 8.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9176 PWs) bands (ev): -11.9543 -11.9543 -10.6946 -10.6946 -10.5826 -10.5826 -10.5655 -10.5655 -10.2988 -10.2988 -10.2003 -10.2003 -7.5714 -7.5714 -7.5703 -7.5703 -7.5658 -7.5658 -7.5617 -7.5617 -6.5477 -6.5477 -5.3864 -5.3864 -5.3831 -5.3831 -5.3799 -5.3799 -5.3781 -5.3781 -5.3724 -5.3724 -5.3662 -5.3662 -1.5777 -1.5777 -1.2442 -1.2442 -1.1109 -1.1109 -0.9063 -0.9063 -0.7159 -0.7159 0.8420 0.8420 0.8819 0.8819 1.0005 1.0005 1.2637 1.2637 1.4938 1.4938 1.6359 1.6359 1.6561 1.6561 1.9378 1.9378 2.0012 2.0012 2.0557 2.0557 2.0765 2.0765 2.1585 2.1585 2.3052 2.3052 2.4992 2.4992 3.7700 3.7700 6.6904 6.6904 6.9516 6.9516 7.0827 7.0827 7.4490 7.4490 7.7321 7.7321 8.2065 8.2065 8.3123 8.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9176 PWs) bands (ev): -11.9420 -11.9420 -10.6315 -10.6315 -10.6034 -10.6034 -10.5942 -10.5942 -10.3788 -10.3788 -10.1622 -10.1622 -7.5727 -7.5727 -7.5727 -7.5727 -7.5677 -7.5677 -7.5605 -7.5605 -6.5121 -6.5121 -5.3917 -5.3917 -5.3858 -5.3858 -5.3812 -5.3812 -5.3799 -5.3799 -5.3738 -5.3738 -5.3620 -5.3620 -1.4750 -1.4750 -1.1877 -1.1877 -1.1803 -1.1803 -1.0529 -1.0529 -0.7070 -0.7070 0.6586 0.6586 1.1811 1.1811 1.2354 1.2354 1.3109 1.3109 1.3269 1.3269 1.6317 1.6317 1.7783 1.7783 1.8163 1.8163 1.8543 1.8543 1.9353 1.9353 1.9679 1.9679 2.0388 2.0388 2.4781 2.4781 2.6371 2.6371 3.8652 3.8652 6.5955 6.5955 6.9297 6.9297 7.0100 7.0100 7.5237 7.5239 7.7473 7.7473 8.1790 8.1790 8.2682 8.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9176 PWs) bands (ev): -11.9543 -11.9543 -10.6946 -10.6946 -10.5826 -10.5826 -10.5655 -10.5655 -10.2988 -10.2988 -10.2003 -10.2003 -7.5714 -7.5714 -7.5703 -7.5703 -7.5658 -7.5658 -7.5617 -7.5617 -6.5477 -6.5477 -5.3864 -5.3864 -5.3831 -5.3831 -5.3799 -5.3799 -5.3781 -5.3781 -5.3724 -5.3724 -5.3662 -5.3662 -1.5777 -1.5777 -1.2442 -1.2442 -1.1109 -1.1109 -0.9063 -0.9063 -0.7159 -0.7159 0.8420 0.8420 0.8819 0.8819 1.0005 1.0005 1.2637 1.2637 1.4938 1.4938 1.6359 1.6359 1.6561 1.6561 1.9378 1.9378 2.0012 2.0012 2.0557 2.0557 2.0765 2.0765 2.1585 2.1585 2.3052 2.3052 2.4992 2.4992 3.7700 3.7700 6.6904 6.6904 6.9516 6.9516 7.0827 7.0827 7.4490 7.4490 7.7321 7.7321 8.2065 8.2066 8.3123 8.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9177 PWs) bands (ev): -11.9677 -11.9677 -10.6962 -10.6962 -10.6068 -10.6068 -10.5339 -10.5339 -10.2457 -10.2457 -10.2303 -10.2303 -7.5710 -7.5710 -7.5676 -7.5676 -7.5652 -7.5652 -7.5614 -7.5614 -6.5823 -6.5823 -5.3849 -5.3849 -5.3788 -5.3788 -5.3778 -5.3778 -5.3760 -5.3760 -5.3726 -5.3726 -5.3672 -5.3672 -1.6105 -1.6105 -1.3090 -1.3090 -1.0751 -1.0751 -0.8192 -0.8192 -0.6697 -0.6697 0.6476 0.6476 0.8343 0.8343 1.0548 1.0548 1.3661 1.3661 1.5155 1.5155 1.5458 1.5458 1.7572 1.7572 1.7952 1.7952 1.9424 1.9424 2.1431 2.1431 2.1987 2.1987 2.2197 2.2197 2.3349 2.3349 2.4026 2.4026 3.6649 3.6649 6.6237 6.6237 7.1290 7.1290 7.2212 7.2212 7.3233 7.3233 7.7161 7.7161 8.2288 8.2288 8.4511 8.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 9120 PWs) bands (ev): -11.9407 -11.9407 -10.6463 -10.6463 -10.6161 -10.6161 -10.6037 -10.6037 -10.2887 -10.2887 -10.2161 -10.2161 -7.5726 -7.5726 -7.5718 -7.5718 -7.5646 -7.5646 -7.5642 -7.5642 -6.5129 -6.5129 -5.3870 -5.3870 -5.3861 -5.3861 -5.3814 -5.3814 -5.3801 -5.3801 -5.3705 -5.3705 -5.3693 -5.3693 -1.4867 -1.4867 -1.2130 -1.2130 -1.1991 -1.1991 -0.8923 -0.8923 -0.8583 -0.8583 0.8952 0.8952 1.1302 1.1302 1.1925 1.1925 1.2284 1.2284 1.2417 1.2417 1.7475 1.7475 1.7481 1.7481 1.7851 1.7851 1.8109 1.8109 1.8478 1.8478 2.2516 2.2516 2.2778 2.2778 2.3486 2.3486 2.3574 2.3574 3.8634 3.8634 6.8760 6.8760 6.9318 6.9318 6.9688 6.9688 7.5525 7.5525 7.6760 7.6760 8.0583 8.0583 8.1743 8.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 5.4077 ev ! total energy = -469.61622821 Ry Harris-Foulkes estimate = -469.61622821 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.77594763 Ry hartree contribution = 88.76502633 Ry xc contribution = -145.89286264 Ry ewald contribution = -312.71244427 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Tl2TeCl6.save init_run : 1.70s CPU 1.78s WALL ( 1 calls) electrons : 55.42s CPU 56.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.35s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.31s CPU 45.81s WALL ( 12 calls) sum_band : 8.62s CPU 8.74s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 1.44s CPU 1.45s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 325 calls) cegterg : 43.56s CPU 43.97s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 156 calls) addusdens : 0.62s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 29.44s CPU 29.80s WALL ( 603 calls) s_psi : 2.08s CPU 2.10s WALL ( 603 calls) g_psi : 0.03s CPU 0.03s WALL ( 434 calls) cdiaghg : 9.85s CPU 9.95s WALL ( 577 calls) cegterg:over : 1.22s CPU 1.24s WALL ( 434 calls) cegterg:upda : 0.79s CPU 0.79s WALL ( 434 calls) cegterg:last : 0.42s CPU 0.37s WALL ( 156 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 577 calls) cdiaghg:inve : 0.25s CPU 0.27s WALL ( 577 calls) cdiaghg:para : 0.61s CPU 0.61s WALL ( 1154 calls) Called by h_psi: h_psi:vloc : 25.02s CPU 25.32s WALL ( 603 calls) h_psi:vnl : 4.38s CPU 4.42s WALL ( 603 calls) add_vuspsi : 2.41s CPU 2.37s WALL ( 603 calls) General routines calbec : 2.84s CPU 2.90s WALL ( 759 calls) fft : 0.17s CPU 0.17s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 29.23s CPU 29.76s WALL ( 157740 calls) interpolate : 0.08s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 19.64s CPU 20.23s WALL ( 158202 calls) PWSCF : 1m 2.70s CPU 1m 5.14s WALL This run was terminated on: 9:50: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=