Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:49: 4 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 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 62 37 10 2769 1275 186 Max 63 38 11 2774 1299 191 Sum 4507 2713 745 199537 92769 13539 bravais-lattice index = 14 lattice parameter (alat) = 13.2118 a.u. unit-cell volume = 1630.6834 (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 = 56.0000 Ry charge density cutoff = 374.0000 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)= 13.211787 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 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) W 14.00 183.84000 W( 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: 199537 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 324, 98) NL pseudopotentials 0.76 Mb ( 162, 306) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2771) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 324, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.92 Mb ( 306, 2, 98) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.99542, renormalised to 82.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 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 = 5.23E-04, avg # of iterations = 2.2 total cpu time spent up to now is 29.3 secs total energy = -599.26761359 Ry Harris-Foulkes estimate = -599.55735712 Ry estimated scf accuracy < 0.38681485 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 2.9 total cpu time spent up to now is 43.6 secs total energy = -599.17111857 Ry Harris-Foulkes estimate = -599.60751803 Ry estimated scf accuracy < 1.07946893 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 3.2 total cpu time spent up to now is 57.5 secs total energy = -599.40500809 Ry Harris-Foulkes estimate = -599.46638678 Ry estimated scf accuracy < 0.19446735 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 4.0 total cpu time spent up to now is 71.1 secs total energy = -599.20427487 Ry Harris-Foulkes estimate = -599.57249450 Ry estimated scf accuracy < 30.83713576 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.0 total cpu time spent up to now is 82.8 secs total energy = -599.43182059 Ry Harris-Foulkes estimate = -599.43243146 Ry estimated scf accuracy < 0.00921641 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 4.8 total cpu time spent up to now is 96.0 secs total energy = -599.43252617 Ry Harris-Foulkes estimate = -599.43252150 Ry estimated scf accuracy < 0.00065773 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-07, avg # of iterations = 3.2 total cpu time spent up to now is 107.9 secs total energy = -599.43256348 Ry Harris-Foulkes estimate = -599.43256777 Ry estimated scf accuracy < 0.00029440 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.1 total cpu time spent up to now is 117.0 secs total energy = -599.43256882 Ry Harris-Foulkes estimate = -599.43256893 Ry estimated scf accuracy < 0.00001046 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.1 total cpu time spent up to now is 129.0 secs total energy = -599.43256967 Ry Harris-Foulkes estimate = -599.43256974 Ry estimated scf accuracy < 0.00000266 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 138.0 secs total energy = -599.43256973 Ry Harris-Foulkes estimate = -599.43256975 Ry estimated scf accuracy < 0.00000112 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 147.6 secs total energy = -599.43256975 Ry Harris-Foulkes estimate = -599.43256975 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 1.2 total cpu time spent up to now is 157.4 secs total energy = -599.43256975 Ry Harris-Foulkes estimate = -599.43256975 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 2.6 total cpu time spent up to now is 169.9 secs total energy = -599.43256975 Ry Harris-Foulkes estimate = -599.43256975 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 181.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.3335 -10.3335 -9.5565 -9.5565 -9.5044 -9.5044 -9.5044 -9.5044 -9.4661 -9.4661 -9.4661 -9.4661 -6.5075 -6.5075 -6.5075 -6.5075 -6.4914 -6.4914 -6.4914 -6.4914 -4.3196 -4.3196 -4.3196 -4.3196 -4.3154 -4.3154 -4.2995 -4.2995 -4.2995 -4.2995 -4.2976 -4.2976 -0.5765 -0.5765 0.4887 0.4887 0.4887 0.4887 0.5043 0.5043 0.8793 0.8793 0.8994 0.8994 0.9309 0.9309 0.9309 0.9309 0.9423 0.9423 1.0991 1.0991 1.0991 1.0991 2.7401 2.7401 2.7401 2.7401 2.8002 2.8002 2.9723 2.9723 3.2082 3.2082 3.2082 3.2082 3.5297 3.5297 3.5985 3.5985 3.5985 3.5985 5.8783 5.8783 5.8783 5.8783 6.1875 6.1875 9.2827 9.2827 9.3428 9.3428 9.7926 9.7926 9.7926 9.7926 10.7700 10.7700 10.7701 10.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 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 ( 11525 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.2669 -10.2669 -9.5976 -9.5976 -9.5498 -9.5498 -9.5489 -9.5489 -9.4585 -9.4585 -9.4174 -9.4174 -6.5113 -6.5113 -6.5073 -6.5073 -6.5002 -6.5002 -6.4955 -6.4955 -4.3248 -4.3248 -4.3231 -4.3231 -4.3166 -4.3166 -4.3107 -4.3107 -4.3105 -4.3105 -4.3024 -4.3024 -0.4000 -0.4000 0.0285 0.0285 0.3398 0.3398 0.5958 0.5958 0.6147 0.6147 0.7471 0.7471 0.7691 0.7691 1.2663 1.2663 1.4360 1.4360 1.4570 1.4570 1.7747 1.7747 2.5298 2.5298 2.5375 2.5375 2.8532 2.8532 2.9795 2.9795 3.1420 3.1420 3.1775 3.1775 3.3642 3.3642 3.4243 3.4243 3.4703 3.4703 6.0445 6.0445 6.0655 6.0655 6.3714 6.3714 8.6759 8.6759 8.8480 8.8480 9.5972 9.5972 9.6146 9.6146 10.0563 10.0563 10.1045 10.1046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 ( 11618 PWs) bands (ev): -68.9472 -68.9472 -40.3530 -40.3530 -30.5902 -30.5902 -30.5902 -30.5902 -10.1801 -10.1801 -9.6860 -9.6860 -9.5736 -9.5736 -9.5723 -9.5723 -9.4450 -9.4450 -9.3903 -9.3903 -6.5128 -6.5128 -6.5120 -6.5120 -6.5049 -6.5049 -6.5024 -6.5024 -4.3271 -4.3271 -4.3269 -4.3269 -4.3263 -4.3263 -4.3250 -4.3250 -4.3118 -4.3118 -4.3091 -4.3091 -0.3955 -0.3955 0.0426 0.0426 0.1990 0.1990 0.5475 0.5475 0.5625 0.5625 0.9515 0.9515 1.0134 1.0134 1.1683 1.1683 1.4990 1.4990 1.5691 1.5691 2.2695 2.2695 2.3531 2.3531 2.3609 2.3609 2.9985 2.9985 3.0991 3.0991 3.1072 3.1072 3.1718 3.1718 3.2108 3.2108 3.2571 3.2571 3.2928 3.2928 6.2276 6.2276 6.2360 6.2360 6.5597 6.5597 8.0515 8.0515 8.2003 8.2003 9.4464 9.4464 9.4748 9.4748 9.5902 9.5902 9.6282 9.6283 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 0.8090 0.8090 0.6956 0.6956 0.0000 0.0000 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 ( 11525 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.2669 -10.2669 -9.5976 -9.5976 -9.5498 -9.5498 -9.5489 -9.5489 -9.4585 -9.4585 -9.4174 -9.4174 -6.5113 -6.5113 -6.5073 -6.5073 -6.5002 -6.5002 -6.4955 -6.4955 -4.3248 -4.3248 -4.3231 -4.3231 -4.3166 -4.3166 -4.3107 -4.3107 -4.3105 -4.3105 -4.3024 -4.3024 -0.4000 -0.4000 0.0285 0.0285 0.3398 0.3398 0.5958 0.5958 0.6147 0.6147 0.7471 0.7471 0.7691 0.7691 1.2663 1.2663 1.4360 1.4360 1.4570 1.4570 1.7747 1.7747 2.5298 2.5298 2.5375 2.5375 2.8532 2.8532 2.9795 2.9795 3.1420 3.1420 3.1775 3.1775 3.3642 3.3642 3.4243 3.4243 3.4703 3.4703 6.0445 6.0445 6.0655 6.0655 6.3714 6.3714 8.6759 8.6759 8.8480 8.8480 9.5972 9.5972 9.6146 9.6146 10.0563 10.0563 10.1044 10.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 ( 11522 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.2465 -10.2465 -9.6267 -9.6267 -9.5484 -9.5484 -9.4975 -9.4975 -9.4683 -9.4683 -9.4546 -9.4546 -6.5120 -6.5120 -6.5085 -6.5085 -6.5042 -6.5042 -6.4953 -6.4953 -4.3299 -4.3299 -4.3207 -4.3207 -4.3184 -4.3184 -4.3172 -4.3172 -4.3132 -4.3132 -4.3008 -4.3008 -0.3136 -0.3136 -0.1658 -0.1658 0.1974 0.1974 0.6763 0.6763 0.7735 0.7735 0.7964 0.7964 0.9272 0.9272 1.1319 1.1319 1.2794 1.2794 1.8320 1.8320 1.8904 1.8904 2.4864 2.4864 2.5243 2.5243 2.6901 2.6901 2.9656 2.9656 3.1229 3.1229 3.2127 3.2127 3.2349 3.2349 3.2696 3.2696 3.5834 3.5834 6.0296 6.0296 6.1952 6.1952 6.4834 6.4834 8.4585 8.4585 8.7675 8.7675 9.2175 9.2175 9.7902 9.7902 9.8609 9.8610 10.0843 10.0843 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 0.9787 0.9787 0.0000 0.0000 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 ( 11529 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1609 -10.1609 -9.6945 -9.6945 -9.5663 -9.5663 -9.5400 -9.5400 -9.4660 -9.4660 -9.4229 -9.4229 -6.5148 -6.5148 -6.5135 -6.5135 -6.5074 -6.5074 -6.5012 -6.5012 -4.3342 -4.3342 -4.3309 -4.3309 -4.3259 -4.3259 -4.3235 -4.3235 -4.3151 -4.3151 -4.3076 -4.3076 -0.3344 -0.3344 -0.1289 -0.1289 0.0818 0.0818 0.4684 0.4684 0.7155 0.7155 1.0626 1.0626 1.1283 1.1283 1.3263 1.3263 1.5481 1.5481 1.8131 1.8131 2.2070 2.2070 2.2578 2.2578 2.4737 2.4737 2.7043 2.7043 2.9219 2.9219 3.0171 3.0171 3.0656 3.0656 3.1238 3.1238 3.3659 3.3659 3.4325 3.4325 6.2423 6.2423 6.3878 6.3878 6.7243 6.7243 7.9824 7.9824 8.2289 8.2289 9.0493 9.0493 9.3091 9.3091 9.4654 9.4654 9.6195 9.6195 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 0.5905 0.5905 0.0000 0.0000 0.0000 0.0000 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 ( 11524 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1880 -10.1880 -9.6760 -9.6760 -9.5731 -9.5731 -9.5293 -9.5293 -9.4734 -9.4734 -9.4079 -9.4079 -6.5143 -6.5143 -6.5094 -6.5094 -6.5067 -6.5067 -6.5007 -6.5007 -4.3322 -4.3322 -4.3253 -4.3253 -4.3229 -4.3229 -4.3206 -4.3206 -4.3156 -4.3156 -4.3085 -4.3085 -0.2474 -0.2474 -0.1789 -0.1789 0.1108 0.1108 0.5913 0.5913 0.6060 0.6060 0.8425 0.8425 1.0892 1.0892 1.2572 1.2572 1.6195 1.6195 1.7459 1.7459 2.1608 2.1608 2.3080 2.3080 2.5155 2.5155 2.6789 2.6789 2.9852 2.9852 3.1173 3.1173 3.1695 3.1695 3.2294 3.2294 3.2634 3.2634 3.3282 3.3282 6.2361 6.2361 6.2676 6.2676 6.6037 6.6037 8.2120 8.2120 8.4008 8.4008 9.3551 9.3551 9.3929 9.3929 9.4668 9.4668 9.5711 9.5711 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 0.6942 0.6942 0.1832 0.1832 0.0000 0.0000 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 ( 11618 PWs) bands (ev): -68.9472 -68.9472 -40.3530 -40.3530 -30.5902 -30.5902 -30.5902 -30.5902 -10.1801 -10.1801 -9.6860 -9.6860 -9.5736 -9.5736 -9.5723 -9.5723 -9.4450 -9.4450 -9.3903 -9.3903 -6.5128 -6.5128 -6.5120 -6.5120 -6.5049 -6.5049 -6.5024 -6.5024 -4.3271 -4.3271 -4.3269 -4.3269 -4.3263 -4.3263 -4.3250 -4.3250 -4.3118 -4.3118 -4.3091 -4.3091 -0.3955 -0.3955 0.0426 0.0426 0.1990 0.1990 0.5475 0.5475 0.5625 0.5625 0.9515 0.9515 1.0134 1.0134 1.1683 1.1683 1.4990 1.4990 1.5691 1.5691 2.2695 2.2695 2.3531 2.3531 2.3609 2.3609 2.9985 2.9985 3.0991 3.0991 3.1072 3.1072 3.1718 3.1718 3.2108 3.2108 3.2571 3.2571 3.2928 3.2928 6.2276 6.2276 6.2360 6.2360 6.5597 6.5597 8.0515 8.0515 8.2003 8.2003 9.4464 9.4464 9.4748 9.4748 9.5902 9.5902 9.6282 9.6283 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 0.8090 0.8090 0.6956 0.6956 0.0000 0.0000 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 ( 11529 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1609 -10.1609 -9.6945 -9.6945 -9.5663 -9.5663 -9.5400 -9.5400 -9.4660 -9.4660 -9.4229 -9.4229 -6.5148 -6.5148 -6.5135 -6.5135 -6.5074 -6.5074 -6.5012 -6.5012 -4.3342 -4.3342 -4.3309 -4.3309 -4.3259 -4.3259 -4.3235 -4.3235 -4.3151 -4.3151 -4.3076 -4.3076 -0.3344 -0.3344 -0.1289 -0.1289 0.0818 0.0818 0.4684 0.4684 0.7155 0.7155 1.0626 1.0626 1.1283 1.1283 1.3263 1.3263 1.5481 1.5481 1.8131 1.8131 2.2070 2.2070 2.2578 2.2578 2.4737 2.4737 2.7043 2.7043 2.9219 2.9219 3.0171 3.0171 3.0656 3.0656 3.1238 3.1238 3.3659 3.3659 3.4325 3.4325 6.2423 6.2423 6.3878 6.3878 6.7243 6.7243 7.9824 7.9824 8.2289 8.2289 9.0493 9.0493 9.3091 9.3091 9.4654 9.4654 9.6195 9.6195 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 0.5905 0.5905 0.0000 0.0000 0.0000 0.0000 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 ( 11574 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1401 -10.1401 -9.6923 -9.6923 -9.5744 -9.5744 -9.4905 -9.4905 -9.4857 -9.4857 -9.4706 -9.4706 -6.5174 -6.5174 -6.5165 -6.5165 -6.5095 -6.5095 -6.4997 -6.4997 -4.3409 -4.3409 -4.3354 -4.3354 -4.3291 -4.3291 -4.3251 -4.3251 -4.3163 -4.3163 -4.3029 -4.3029 -0.4601 -0.4601 -0.0370 -0.0370 -0.0024 -0.0024 0.4481 0.4481 0.9191 0.9191 1.1861 1.1861 1.2668 1.2668 1.3663 1.3663 1.5256 1.5256 1.9315 1.9315 2.1270 2.1270 2.1350 2.1350 2.5090 2.5090 2.6157 2.6157 2.7266 2.7266 2.7727 2.7727 3.0158 3.0158 3.1415 3.1415 3.5765 3.5765 3.5866 3.5866 6.2279 6.2279 6.5190 6.5190 6.8908 6.8908 7.6109 7.6109 8.0971 8.0971 8.7098 8.7098 9.3073 9.3073 9.3494 9.3495 9.5502 9.5502 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 0.8059 0.8059 0.0000 0.0000 0.0000 0.0000 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 ( 11529 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1609 -10.1609 -9.6945 -9.6945 -9.5663 -9.5663 -9.5400 -9.5400 -9.4660 -9.4660 -9.4229 -9.4229 -6.5148 -6.5148 -6.5135 -6.5135 -6.5074 -6.5074 -6.5012 -6.5012 -4.3342 -4.3342 -4.3309 -4.3309 -4.3259 -4.3259 -4.3235 -4.3235 -4.3151 -4.3151 -4.3076 -4.3076 -0.3344 -0.3344 -0.1289 -0.1289 0.0818 0.0818 0.4684 0.4684 0.7155 0.7155 1.0626 1.0626 1.1283 1.1283 1.3263 1.3263 1.5481 1.5481 1.8131 1.8131 2.2070 2.2070 2.2578 2.2578 2.4737 2.4737 2.7043 2.7043 2.9219 2.9219 3.0171 3.0171 3.0656 3.0656 3.1238 3.1238 3.3659 3.3659 3.4325 3.4325 6.2423 6.2423 6.3878 6.3878 6.7243 6.7243 7.9824 7.9824 8.2289 8.2289 9.0493 9.0493 9.3091 9.3091 9.4654 9.4654 9.6195 9.6195 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 0.5905 0.5905 0.0000 0.0000 0.0000 0.0000 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 ( 11524 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1880 -10.1880 -9.6760 -9.6760 -9.5731 -9.5731 -9.5293 -9.5293 -9.4734 -9.4734 -9.4079 -9.4079 -6.5143 -6.5143 -6.5094 -6.5094 -6.5067 -6.5067 -6.5007 -6.5007 -4.3322 -4.3322 -4.3253 -4.3253 -4.3229 -4.3229 -4.3206 -4.3206 -4.3156 -4.3156 -4.3085 -4.3085 -0.2474 -0.2474 -0.1789 -0.1789 0.1108 0.1108 0.5913 0.5913 0.6060 0.6060 0.8425 0.8425 1.0892 1.0892 1.2572 1.2572 1.6195 1.6195 1.7459 1.7459 2.1608 2.1608 2.3080 2.3080 2.5155 2.5155 2.6789 2.6789 2.9852 2.9852 3.1173 3.1173 3.1695 3.1695 3.2294 3.2294 3.2634 3.2634 3.3282 3.3282 6.2361 6.2361 6.2676 6.2676 6.6037 6.6037 8.2120 8.2120 8.4008 8.4008 9.3551 9.3551 9.3929 9.3929 9.4668 9.4668 9.5711 9.5711 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 0.6942 0.6942 0.1832 0.1832 0.0000 0.0000 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 ( 11516 PWs) bands (ev): -68.9472 -68.9472 -40.3529 -40.3529 -30.5902 -30.5902 -30.5902 -30.5902 -10.1310 -10.1310 -9.7159 -9.7159 -9.5561 -9.5561 -9.5413 -9.5413 -9.4833 -9.4833 -9.4259 -9.4259 -6.5168 -6.5168 -6.5154 -6.5154 -6.5063 -6.5063 -6.5038 -6.5038 -4.3359 -4.3359 -4.3344 -4.3344 -4.3287 -4.3287 -4.3256 -4.3256 -4.3132 -4.3132 -4.3112 -4.3112 -0.2637 -0.2637 -0.2547 -0.2547 0.1273 0.1273 0.3037 0.3037 0.7481 0.7481 1.2232 1.2232 1.3514 1.3514 1.4208 1.4208 1.5626 1.5626 1.8482 1.8482 1.9679 1.9679 2.4428 2.4428 2.5756 2.5756 2.5853 2.5853 2.7413 2.7413 2.7794 2.7794 3.2411 3.2411 3.2459 3.2459 3.3025 3.3025 3.3218 3.3218 6.3566 6.3566 6.4456 6.4456 6.8563 6.8563 7.9331 7.9331 8.0698 8.0698 8.9635 8.9635 9.1236 9.1236 9.2999 9.2999 9.5479 9.5479 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2473 ev ! total energy = -599.43256975 Ry Harris-Foulkes estimate = -599.43256975 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.95231040 Ry hartree contribution = 132.69929303 Ry xc contribution = -169.29686325 Ry ewald contribution = -373.88156577 Ry smearing contrib. (-TS) = -0.00112337 Ry convergence has been achieved in 14 iterations Writing output data file Tl2WCl6.save init_run : 4.45s CPU 4.55s WALL ( 1 calls) electrons : 171.90s CPU 172.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 3.84s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 143.04s CPU 143.93s WALL ( 15 calls) sum_band : 25.74s CPU 25.89s WALL ( 15 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 15 calls) v_h : 0.03s CPU 0.03s WALL ( 15 calls) v_xc : 0.26s CPU 0.26s WALL ( 15 calls) newd : 2.52s CPU 2.56s WALL ( 15 calls) mix_rho : 0.24s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 403 calls) cegterg : 140.16s CPU 140.97s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.05s CPU 2.06s WALL ( 195 calls) addusdens : 1.69s CPU 1.69s WALL ( 15 calls) Called by *egterg: h_psi : 98.04s CPU 98.81s WALL ( 704 calls) s_psi : 3.14s CPU 3.09s WALL ( 704 calls) g_psi : 0.06s CPU 0.05s WALL ( 496 calls) cdiaghg : 33.52s CPU 33.68s WALL ( 678 calls) cegterg:over : 3.69s CPU 3.68s WALL ( 496 calls) cegterg:upda : 1.69s CPU 1.64s WALL ( 496 calls) cegterg:last : 0.98s CPU 0.99s WALL ( 195 calls) cdiaghg:chol : 1.10s CPU 1.10s WALL ( 678 calls) cdiaghg:inve : 0.81s CPU 0.86s WALL ( 678 calls) cdiaghg:para : 3.14s CPU 3.26s WALL ( 1356 calls) Called by h_psi: h_psi:vloc : 90.32s CPU 91.02s WALL ( 704 calls) h_psi:vnl : 7.63s CPU 7.69s WALL ( 704 calls) add_vuspsi : 3.56s CPU 3.55s WALL ( 704 calls) General routines calbec : 5.76s CPU 5.84s WALL ( 899 calls) fft : 1.04s CPU 1.02s WALL ( 459 calls) ffts : 0.13s CPU 0.13s WALL ( 120 calls) fftw : 107.17s CPU 107.89s WALL ( 214568 calls) interpolate : 0.43s CPU 0.43s WALL ( 120 calls) Parallel routines fft_scatter : 91.30s CPU 92.44s WALL ( 215147 calls) PWSCF : 3m 6.85s CPU 3m 9.70s WALL This run was terminated on: 9:52:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=