Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:25 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 51 33 9 2043 1064 159 Max 52 34 10 2047 1082 165 Sum 3679 2395 673 147271 77377 11575 bravais-lattice index = 14 lattice parameter (alat) = 13.1800 a.u. unit-cell volume = 1618.9359 (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 = 50.0000 Ry charge density cutoff = 307.0000 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)= 13.179984 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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) Mo 14.00 95.94000 Mo( 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: 147271 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 77377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 270, 98) NL pseudopotentials 0.63 Mb ( 135, 306) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2046) G-vector shells 0.01 Mb ( 686) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 270, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.92 Mb ( 306, 2, 98) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.99510, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 65.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.5 secs total energy = -580.63298503 Ry Harris-Foulkes estimate = -580.84324681 Ry estimated scf accuracy < 0.29129018 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 21.2 secs total energy = -580.66109561 Ry Harris-Foulkes estimate = -580.77704489 Ry estimated scf accuracy < 0.20971499 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.8 secs total energy = -580.70088955 Ry Harris-Foulkes estimate = -580.77355533 Ry estimated scf accuracy < 0.23654155 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -580.72134937 Ry Harris-Foulkes estimate = -580.73876272 Ry estimated scf accuracy < 0.61223554 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs total energy = -580.73189383 Ry Harris-Foulkes estimate = -580.73469734 Ry estimated scf accuracy < 0.14098001 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 1.5 total cpu time spent up to now is 40.1 secs total energy = -580.73329447 Ry Harris-Foulkes estimate = -580.73332194 Ry estimated scf accuracy < 0.00024719 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 5.5 total cpu time spent up to now is 46.2 secs total energy = -580.73335384 Ry Harris-Foulkes estimate = -580.73335465 Ry estimated scf accuracy < 0.00000536 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51.8 secs total energy = -580.73335478 Ry Harris-Foulkes estimate = -580.73335524 Ry estimated scf accuracy < 0.00002181 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 2.7 total cpu time spent up to now is 56.6 secs total energy = -580.73335503 Ry Harris-Foulkes estimate = -580.73335506 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -580.73335505 Ry Harris-Foulkes estimate = -580.73335505 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -580.73335505 Ry Harris-Foulkes estimate = -580.73335505 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 69.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9721 PWs) bands (ev): -56.3629 -56.3629 -32.1670 -32.1670 -29.6750 -29.6750 -29.6750 -29.6750 -10.2610 -10.2610 -9.5105 -9.5105 -9.5000 -9.5000 -9.5000 -9.5000 -9.4846 -9.4846 -9.4846 -9.4846 -6.5352 -6.5352 -6.5352 -6.5352 -6.5179 -6.5179 -6.5179 -6.5179 -4.3480 -4.3480 -4.3480 -4.3480 -4.3436 -4.3436 -4.3266 -4.3266 -4.3266 -4.3266 -4.3243 -4.3243 -0.1624 -0.1624 0.4424 0.4424 0.4561 0.4561 0.4561 0.4561 0.8844 0.8844 0.8844 0.8844 0.8878 0.8878 0.9158 0.9158 1.0173 1.0173 1.0742 1.0742 1.0742 1.0742 2.7210 2.7210 2.7210 2.7210 2.7813 2.7813 3.0427 3.0427 3.2175 3.2175 3.2175 3.2175 3.5187 3.5187 3.5875 3.5875 3.5875 3.5875 5.4344 5.4344 5.4344 5.4344 5.4850 5.4850 8.9209 8.9209 8.9209 8.9209 9.2858 9.2858 9.3021 9.3021 10.7594 10.7594 10.7594 10.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 9654 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6749 -29.6749 -29.6749 -29.6749 -10.1925 -10.1925 -9.5751 -9.5751 -9.5486 -9.5486 -9.5480 -9.5480 -9.4482 -9.4482 -9.4335 -9.4335 -6.5390 -6.5390 -6.5347 -6.5347 -6.5274 -6.5274 -6.5225 -6.5225 -4.3531 -4.3531 -4.3514 -4.3514 -4.3446 -4.3446 -4.3384 -4.3384 -4.3384 -4.3384 -4.3298 -4.3298 -0.1266 -0.1266 0.0909 0.0909 0.3733 0.3733 0.5653 0.5653 0.5730 0.5730 0.7162 0.7162 0.7280 0.7280 1.3758 1.3758 1.4069 1.4069 1.4662 1.4662 1.7410 1.7410 2.5167 2.5167 2.5191 2.5191 2.8348 2.8348 3.0206 3.0206 3.1555 3.1555 3.1849 3.1849 3.3527 3.3527 3.4115 3.4115 3.4589 3.4589 5.6060 5.6060 5.6100 5.6100 5.6721 5.6721 8.6689 8.6689 8.7552 8.7552 8.7562 8.7562 8.7984 8.7984 10.0441 10.0441 10.0902 10.0903 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 0.9995 0.9995 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 ( 9684 PWs) bands (ev): -56.3628 -56.3628 -32.1669 -32.1669 -29.6750 -29.6750 -29.6750 -29.6750 -10.0998 -10.0998 -9.6781 -9.6781 -9.5699 -9.5699 -9.5686 -9.5686 -9.4263 -9.4263 -9.4085 -9.4085 -6.5403 -6.5403 -6.5394 -6.5394 -6.5320 -6.5320 -6.5295 -6.5295 -4.3554 -4.3554 -4.3551 -4.3551 -4.3544 -4.3544 -4.3532 -4.3532 -4.3394 -4.3394 -4.3367 -4.3367 -0.3317 -0.3317 0.0134 0.0134 0.5155 0.5155 0.5281 0.5281 0.5639 0.5639 0.9339 0.9339 0.9341 0.9341 1.2651 1.2651 1.5274 1.5274 1.5410 1.5410 2.3027 2.3027 2.3050 2.3050 2.3462 2.3462 2.9800 2.9800 3.0919 3.0919 3.1229 3.1229 3.1537 3.1537 3.2158 3.2158 3.2613 3.2613 3.2813 3.2813 5.7565 5.7565 5.7808 5.7808 5.8885 5.8885 8.0391 8.0391 8.1170 8.1170 8.6200 8.6200 8.6244 8.6244 9.5856 9.5856 9.6003 9.6003 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 0.8025 0.8025 0.4058 0.4058 0.0002 0.0002 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 ( 9654 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6749 -29.6749 -29.6749 -29.6749 -10.1925 -10.1925 -9.5751 -9.5751 -9.5486 -9.5486 -9.5480 -9.5480 -9.4482 -9.4482 -9.4335 -9.4335 -6.5390 -6.5390 -6.5347 -6.5347 -6.5274 -6.5274 -6.5225 -6.5225 -4.3531 -4.3531 -4.3514 -4.3514 -4.3446 -4.3446 -4.3384 -4.3384 -4.3384 -4.3384 -4.3298 -4.3298 -0.1266 -0.1266 0.0909 0.0909 0.3733 0.3733 0.5653 0.5653 0.5730 0.5730 0.7162 0.7162 0.7280 0.7280 1.3758 1.3758 1.4069 1.4069 1.4662 1.4662 1.7410 1.7410 2.5167 2.5167 2.5191 2.5191 2.8348 2.8348 3.0206 3.0206 3.1555 3.1555 3.1849 3.1849 3.3527 3.3527 3.4115 3.4115 3.4589 3.4589 5.6060 5.6060 5.6100 5.6100 5.6721 5.6721 8.6689 8.6689 8.7552 8.7552 8.7562 8.7562 8.7984 8.7984 10.0441 10.0441 10.0902 10.0903 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 0.9995 0.9995 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 ( 9613 PWs) bands (ev): -56.3625 -56.3625 -32.1668 -32.1668 -29.6749 -29.6749 -29.6749 -29.6749 -10.1719 -10.1719 -9.6196 -9.6196 -9.5088 -9.5088 -9.4928 -9.4928 -9.4868 -9.4868 -9.4680 -9.4680 -6.5397 -6.5397 -6.5360 -6.5360 -6.5315 -6.5315 -6.5221 -6.5221 -4.3585 -4.3585 -4.3489 -4.3489 -4.3464 -4.3464 -4.3453 -4.3453 -4.3410 -4.3410 -4.3280 -4.3280 -0.2054 -0.2054 0.0361 0.0361 0.2069 0.2069 0.7030 0.7030 0.7385 0.7385 0.7433 0.7433 0.8803 0.8803 1.2322 1.2322 1.2562 1.2562 1.8537 1.8537 1.8858 1.8858 2.4700 2.4700 2.4983 2.4983 2.6700 2.6700 3.0021 3.0021 3.1255 3.1255 3.2059 3.2059 3.2469 3.2469 3.2572 3.2572 3.5726 3.5726 5.5624 5.5624 5.7393 5.7393 5.7983 5.7983 8.3867 8.3867 8.5016 8.5016 8.7202 8.7202 8.9186 8.9186 9.8534 9.8535 10.0679 10.0680 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 0.9350 0.9350 0.1590 0.1590 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 ( 9670 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6750 -29.6750 -29.6750 -29.6750 -10.0808 -10.0808 -9.6886 -9.6886 -9.5482 -9.5482 -9.5378 -9.5378 -9.4621 -9.4621 -9.4359 -9.4359 -6.5427 -6.5427 -6.5412 -6.5412 -6.5349 -6.5349 -6.5282 -6.5282 -4.3630 -4.3630 -4.3594 -4.3594 -4.3542 -4.3542 -4.3517 -4.3517 -4.3431 -4.3431 -4.3352 -4.3352 -0.3525 -0.3525 -0.1289 -0.1289 0.2889 0.2889 0.6479 0.6479 0.6820 0.6820 1.0177 1.0177 1.1081 1.1081 1.3703 1.3703 1.5672 1.5672 1.8411 1.8411 2.2003 2.2003 2.2371 2.2371 2.4589 2.4589 2.6812 2.6812 2.9188 2.9188 3.0144 3.0144 3.0551 3.0551 3.1310 3.1310 3.3688 3.3688 3.4212 3.4212 5.7762 5.7762 5.9184 5.9184 6.0166 6.0166 7.9531 7.9531 8.1831 8.1831 8.2965 8.2965 8.7631 8.7631 9.2955 9.2955 9.4500 9.4500 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 0.4892 0.4892 0.0000 0.0000 0.0000 0.0000 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 ( 9665 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6750 -29.6750 -29.6749 -29.6749 -10.1095 -10.1095 -9.6679 -9.6679 -9.5694 -9.5694 -9.5069 -9.5069 -9.4817 -9.4817 -9.4160 -9.4160 -6.5421 -6.5421 -6.5370 -6.5370 -6.5341 -6.5341 -6.5279 -6.5279 -4.3608 -4.3608 -4.3536 -4.3536 -4.3511 -4.3511 -4.3487 -4.3487 -4.3435 -4.3435 -4.3362 -4.3362 -0.2180 -0.2180 -0.1620 -0.1620 0.3960 0.3960 0.5740 0.5740 0.6123 0.6123 0.7950 0.7950 1.0817 1.0817 1.2891 1.2891 1.6622 1.6622 1.7581 1.7581 2.1420 2.1420 2.2865 2.2865 2.4902 2.4902 2.6786 2.6786 2.9967 2.9967 3.1170 3.1170 3.1610 3.1610 3.2247 3.2247 3.2633 3.2633 3.3159 3.3159 5.7822 5.7822 5.8053 5.8053 5.8991 5.8991 8.1957 8.1957 8.3479 8.3479 8.5631 8.5631 8.6128 8.6128 9.3850 9.3850 9.5544 9.5544 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 0.3805 0.3805 0.1015 0.1015 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 = 0.0000-0.5774 0.2041 ( 9684 PWs) bands (ev): -56.3628 -56.3628 -32.1669 -32.1669 -29.6750 -29.6750 -29.6750 -29.6750 -10.0998 -10.0998 -9.6781 -9.6781 -9.5699 -9.5699 -9.5686 -9.5686 -9.4263 -9.4263 -9.4085 -9.4085 -6.5403 -6.5403 -6.5394 -6.5394 -6.5320 -6.5320 -6.5295 -6.5295 -4.3554 -4.3554 -4.3551 -4.3551 -4.3544 -4.3544 -4.3532 -4.3532 -4.3394 -4.3394 -4.3367 -4.3367 -0.3317 -0.3317 0.0134 0.0134 0.5155 0.5155 0.5281 0.5281 0.5639 0.5639 0.9339 0.9339 0.9341 0.9341 1.2651 1.2651 1.5274 1.5274 1.5410 1.5410 2.3027 2.3027 2.3050 2.3050 2.3462 2.3462 2.9800 2.9800 3.0919 3.0919 3.1229 3.1229 3.1537 3.1537 3.2158 3.2158 3.2613 3.2613 3.2813 3.2813 5.7565 5.7565 5.7808 5.7808 5.8885 5.8885 8.0391 8.0391 8.1170 8.1170 8.6200 8.6200 8.6244 8.6244 9.5856 9.5856 9.6003 9.6003 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 0.8025 0.8025 0.4058 0.4058 0.0002 0.0002 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 ( 9670 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6750 -29.6750 -29.6749 -29.6749 -10.0808 -10.0808 -9.6886 -9.6886 -9.5482 -9.5482 -9.5378 -9.5378 -9.4621 -9.4621 -9.4359 -9.4359 -6.5427 -6.5427 -6.5412 -6.5412 -6.5349 -6.5349 -6.5282 -6.5282 -4.3630 -4.3630 -4.3594 -4.3594 -4.3542 -4.3542 -4.3517 -4.3517 -4.3431 -4.3431 -4.3352 -4.3352 -0.3525 -0.3525 -0.1289 -0.1289 0.2889 0.2889 0.6479 0.6479 0.6820 0.6820 1.0177 1.0177 1.1081 1.1081 1.3703 1.3703 1.5672 1.5672 1.8411 1.8411 2.2003 2.2003 2.2371 2.2371 2.4589 2.4589 2.6812 2.6812 2.9188 2.9188 3.0144 3.0144 3.0551 3.0551 3.1310 3.1310 3.3688 3.3688 3.4212 3.4212 5.7762 5.7762 5.9184 5.9184 6.0166 6.0166 7.9531 7.9531 8.1831 8.1831 8.2965 8.2965 8.7631 8.7631 9.2955 9.2955 9.4500 9.4500 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 0.4892 0.4892 0.0000 0.0000 0.0000 0.0000 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 ( 9640 PWs) bands (ev): -56.3626 -56.3626 -32.1669 -32.1669 -29.6749 -29.6749 -29.6749 -29.6749 -10.0603 -10.0603 -9.6870 -9.6870 -9.5331 -9.5331 -9.5004 -9.5004 -9.4891 -9.4891 -9.4855 -9.4855 -6.5450 -6.5450 -6.5445 -6.5445 -6.5370 -6.5370 -6.5264 -6.5264 -4.3698 -4.3698 -4.3639 -4.3639 -4.3572 -4.3572 -4.3535 -4.3535 -4.3443 -4.3443 -4.3301 -4.3301 -0.5007 -0.5007 -0.0379 -0.0379 0.1085 0.1085 0.7655 0.7655 0.8758 0.8758 1.1471 1.1471 1.1970 1.1970 1.5077 1.5077 1.5090 1.5090 1.9799 1.9799 2.1040 2.1040 2.1199 2.1199 2.4579 2.4579 2.5949 2.5949 2.7132 2.7132 2.7592 2.7592 3.0386 3.0386 3.1433 3.1433 3.5760 3.5760 3.5809 3.5809 5.7646 5.7646 6.0396 6.0396 6.1471 6.1471 7.5673 7.5673 7.9938 7.9938 8.0829 8.0829 8.9164 8.9164 9.2941 9.2942 9.3395 9.5470 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 0.6924 0.6924 0.0000 0.0000 0.0000 0.0000 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 ( 9670 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6750 -29.6750 -29.6749 -29.6749 -10.0808 -10.0808 -9.6886 -9.6886 -9.5482 -9.5482 -9.5378 -9.5378 -9.4621 -9.4621 -9.4359 -9.4359 -6.5427 -6.5427 -6.5412 -6.5412 -6.5349 -6.5349 -6.5282 -6.5282 -4.3630 -4.3630 -4.3594 -4.3594 -4.3542 -4.3542 -4.3517 -4.3517 -4.3431 -4.3431 -4.3352 -4.3352 -0.3525 -0.3525 -0.1289 -0.1289 0.2889 0.2889 0.6479 0.6479 0.6820 0.6820 1.0177 1.0177 1.1081 1.1081 1.3703 1.3703 1.5672 1.5672 1.8411 1.8411 2.2003 2.2003 2.2371 2.2371 2.4589 2.4589 2.6812 2.6812 2.9188 2.9188 3.0144 3.0144 3.0551 3.0551 3.1310 3.1310 3.3688 3.3688 3.4212 3.4212 5.7762 5.7762 5.9184 5.9184 6.0166 6.0166 7.9531 7.9531 8.1831 8.1831 8.2965 8.2965 8.7631 8.7631 9.2955 9.2955 9.4500 9.4500 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 0.4892 0.4892 0.0000 0.0000 0.0000 0.0000 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 ( 9665 PWs) bands (ev): -56.3627 -56.3627 -32.1669 -32.1669 -29.6750 -29.6750 -29.6749 -29.6749 -10.1095 -10.1095 -9.6679 -9.6679 -9.5694 -9.5694 -9.5069 -9.5069 -9.4817 -9.4817 -9.4160 -9.4160 -6.5421 -6.5421 -6.5370 -6.5370 -6.5341 -6.5341 -6.5279 -6.5279 -4.3608 -4.3608 -4.3536 -4.3536 -4.3511 -4.3511 -4.3487 -4.3487 -4.3435 -4.3435 -4.3362 -4.3362 -0.2180 -0.2180 -0.1620 -0.1620 0.3960 0.3960 0.5740 0.5740 0.6123 0.6123 0.7950 0.7950 1.0817 1.0817 1.2891 1.2891 1.6622 1.6622 1.7581 1.7581 2.1420 2.1420 2.2865 2.2865 2.4902 2.4902 2.6786 2.6786 2.9967 2.9967 3.1170 3.1170 3.1610 3.1610 3.2247 3.2247 3.2633 3.2633 3.3159 3.3159 5.7822 5.7822 5.8053 5.8053 5.8991 5.8991 8.1957 8.1957 8.3479 8.3479 8.5631 8.5631 8.6128 8.6128 9.3850 9.3850 9.5544 9.5544 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 0.3805 0.3805 0.1015 0.1015 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 = 0.2500-0.7217-0.2041 ( 9676 PWs) bands (ev): -56.3628 -56.3628 -32.1669 -32.1669 -29.6750 -29.6750 -29.6750 -29.6750 -10.0485 -10.0485 -9.7120 -9.7120 -9.5366 -9.5366 -9.5232 -9.5232 -9.5023 -9.5023 -9.4329 -9.4329 -6.5447 -6.5447 -6.5433 -6.5433 -6.5336 -6.5336 -6.5311 -6.5311 -4.3647 -4.3647 -4.3631 -4.3631 -4.3571 -4.3571 -4.3540 -4.3540 -4.3412 -4.3412 -4.3390 -4.3390 -0.3004 -0.3004 -0.2959 -0.2959 0.2898 0.2898 0.5100 0.5100 0.8066 0.8066 1.1734 1.1734 1.3885 1.3885 1.4001 1.4001 1.5807 1.5807 1.8880 1.8880 1.9567 1.9567 2.4212 2.4212 2.5629 2.5629 2.5754 2.5754 2.7280 2.7280 2.7826 2.7826 3.2368 3.2368 3.2380 3.2380 3.2913 3.2913 3.3180 3.3180 5.9012 5.9012 5.9550 5.9550 6.1185 6.1185 7.9201 7.9201 8.0288 8.0288 8.2287 8.2287 8.7029 8.7029 9.1127 9.1127 9.2851 9.2851 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7756 ev ! total energy = -580.73335505 Ry Harris-Foulkes estimate = -580.73335505 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -194.00229873 Ry hartree contribution = 135.97721842 Ry xc contribution = -148.60589288 Ry ewald contribution = -374.10115608 Ry smearing contrib. (-TS) = -0.00122579 Ry convergence has been achieved in 12 iterations Writing output data file Tl2MoCl6.save init_run : 1.90s CPU 2.07s WALL ( 1 calls) electrons : 62.76s CPU 63.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.52s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 50.28s CPU 50.87s WALL ( 13 calls) sum_band : 10.45s CPU 10.53s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 1.84s CPU 1.87s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 351 calls) cegterg : 48.18s CPU 48.65s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.76s WALL ( 169 calls) addusdens : 1.04s CPU 1.05s WALL ( 13 calls) Called by *egterg: h_psi : 33.36s CPU 33.88s WALL ( 606 calls) s_psi : 2.65s CPU 2.63s WALL ( 606 calls) g_psi : 0.04s CPU 0.04s WALL ( 424 calls) cdiaghg : 9.21s CPU 9.29s WALL ( 580 calls) cegterg:over : 1.64s CPU 1.60s WALL ( 424 calls) cegterg:upda : 0.90s CPU 0.91s WALL ( 424 calls) cegterg:last : 0.52s CPU 0.45s WALL ( 169 calls) cdiaghg:chol : 0.38s CPU 0.42s WALL ( 580 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 580 calls) cdiaghg:para : 0.52s CPU 0.56s WALL ( 1160 calls) Called by h_psi: h_psi:vloc : 27.74s CPU 28.31s WALL ( 606 calls) h_psi:vnl : 5.47s CPU 5.49s WALL ( 606 calls) add_vuspsi : 2.98s CPU 2.97s WALL ( 606 calls) General routines calbec : 3.52s CPU 3.56s WALL ( 775 calls) fft : 0.31s CPU 0.33s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 32.06s CPU 32.65s WALL ( 189952 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 20.76s CPU 21.16s WALL ( 190453 calls) PWSCF : 1m 9.93s CPU 1m13.14s WALL This run was terminated on: 8:18:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=