Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:54 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 24 7 5030 1240 191 Max 63 25 8 5039 1265 200 Sum 2245 889 253 181165 45147 6917 bravais-lattice index = 14 lattice parameter (alat) = 8.7797 a.u. unit-cell volume = 1229.2008 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.779667 celldm(2)= 1.000000 celldm(3)= 2.097288 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.097288 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476806 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1589354), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1589354), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1589354), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1589354), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1589354), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1589354), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1589354), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1589354), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1589354), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1589354), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1589354), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1589354), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 181165 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 45147 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 322, 62) NL pseudopotentials 0.50 Mb ( 161, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5035) G-vector shells 0.02 Mb ( 2428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 322, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.96168, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 5.3 total cpu time spent up to now is 14.6 secs total energy = -345.01887336 Ry Harris-Foulkes estimate = -345.16382867 Ry estimated scf accuracy < 0.20320721 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 3.6 total cpu time spent up to now is 19.2 secs total energy = -345.06563599 Ry Harris-Foulkes estimate = -345.19126343 Ry estimated scf accuracy < 0.24218664 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.0 secs total energy = -345.11266646 Ry Harris-Foulkes estimate = -345.11290106 Ry estimated scf accuracy < 0.00161152 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.10E-06, avg # of iterations = 7.7 total cpu time spent up to now is 29.4 secs total energy = -345.11583650 Ry Harris-Foulkes estimate = -345.11645890 Ry estimated scf accuracy < 0.00177211 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.6 total cpu time spent up to now is 32.9 secs total energy = -345.11581908 Ry Harris-Foulkes estimate = -345.11594432 Ry estimated scf accuracy < 0.00036439 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 37.0 secs total energy = -345.11588032 Ry Harris-Foulkes estimate = -345.11588875 Ry estimated scf accuracy < 0.00002178 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-08, avg # of iterations = 3.8 total cpu time spent up to now is 41.5 secs total energy = -345.11588412 Ry Harris-Foulkes estimate = -345.11588709 Ry estimated scf accuracy < 0.00000901 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.5 total cpu time spent up to now is 45.3 secs total energy = -345.11588556 Ry Harris-Foulkes estimate = -345.11588575 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 5.0 total cpu time spent up to now is 50.9 secs total energy = -345.11588578 Ry Harris-Foulkes estimate = -345.11588593 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 54.5 secs total energy = -345.11588581 Ry Harris-Foulkes estimate = -345.11588582 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 4.0 total cpu time spent up to now is 59.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5611 PWs) bands (ev): -23.6859 -23.6859 -23.6847 -23.6847 -7.4318 -7.4318 -7.3676 -7.3676 -7.1805 -7.1805 -7.1097 -7.1097 -7.0938 -7.0938 -7.0891 -7.0891 -5.0868 -5.0868 -4.8338 -4.8338 0.8099 0.8099 0.8427 0.8427 1.4821 1.4821 1.5315 1.5315 1.9806 1.9806 2.0757 2.0757 3.2045 3.2045 3.2697 3.2697 3.3656 3.3656 3.4130 3.4130 3.6464 3.6464 4.6785 4.6785 6.5115 6.5115 6.6864 6.6864 6.8417 6.8417 7.0291 7.0291 7.0506 7.0506 7.2618 7.2618 9.7353 9.7353 10.5716 10.5716 10.8084 10.8085 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 0.6846 0.6846 0.3094 0.3094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1589 ( 5642 PWs) bands (ev): -23.6857 -23.6857 -23.6851 -23.6851 -7.4130 -7.4130 -7.3808 -7.3808 -7.1678 -7.1678 -7.1328 -7.1328 -7.0926 -7.0926 -7.0902 -7.0902 -5.0220 -5.0220 -4.8957 -4.8957 0.8181 0.8181 0.8345 0.8345 1.4944 1.4944 1.5191 1.5191 1.9979 1.9979 2.0438 2.0438 3.2204 3.2204 3.2530 3.2530 3.3795 3.3795 3.4020 3.4020 3.8713 3.8713 4.3731 4.3731 6.6274 6.6274 6.6931 6.6931 6.8896 6.8896 6.9939 6.9939 7.0842 7.0842 7.2002 7.2002 9.9220 9.9220 10.5951 10.5951 10.7206 10.7207 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 0.9664 0.9664 0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5613 PWs) bands (ev): -23.6853 -23.6853 -23.6841 -23.6841 -7.4223 -7.4223 -7.3750 -7.3750 -7.1776 -7.1776 -7.1176 -7.1176 -7.1036 -7.1036 -7.0977 -7.0977 -4.9766 -4.9766 -4.7816 -4.7816 0.8529 0.8529 0.8628 0.8628 1.4979 1.4979 1.5257 1.5257 1.9738 1.9738 2.0302 2.0302 3.0279 3.0279 3.1174 3.1174 3.4076 3.4076 3.5493 3.5493 3.9169 3.9169 4.8700 4.8700 5.2737 5.2737 5.3721 5.3721 6.5072 6.5072 6.6048 6.6048 8.0152 8.0152 8.1920 8.1920 9.8926 9.8926 10.5971 10.5971 10.8464 10.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1589 ( 5633 PWs) bands (ev): -23.6850 -23.6850 -23.6844 -23.6844 -7.4084 -7.4084 -7.3847 -7.3847 -7.1660 -7.1660 -7.1360 -7.1360 -7.1024 -7.1024 -7.0993 -7.0993 -4.9268 -4.9268 -4.8294 -4.8294 0.8548 0.8548 0.8598 0.8598 1.5042 1.5042 1.5182 1.5182 1.9832 1.9832 2.0105 2.0105 3.0568 3.0568 3.1005 3.1005 3.4264 3.4264 3.4870 3.4870 4.1491 4.1491 4.5961 4.5961 5.3256 5.3256 5.3915 5.3915 6.5304 6.5304 6.5783 6.5783 8.0890 8.0890 8.1749 8.1749 9.8065 9.8065 10.2906 10.2906 10.7752 10.7754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5630 PWs) bands (ev): -23.6838 -23.6838 -23.6827 -23.6827 -7.4091 -7.4091 -7.3931 -7.3931 -7.1686 -7.1686 -7.1463 -7.1463 -7.1143 -7.1143 -7.1071 -7.1071 -4.7227 -4.7227 -4.6460 -4.6460 0.8900 0.8900 0.9462 0.9462 1.5475 1.5475 1.5799 1.5799 1.9496 1.9496 1.9739 1.9739 2.8846 2.8846 2.9521 2.9521 3.3996 3.3996 3.5134 3.5134 3.9919 3.9919 4.0828 4.0828 4.6125 4.6125 5.2849 5.2849 5.6784 5.6784 5.6909 5.6909 8.4269 8.4269 8.7475 8.7475 9.4583 9.4583 10.2802 10.2802 10.4311 10.4311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1589 ( 5649 PWs) bands (ev): -23.6835 -23.6835 -23.6830 -23.6830 -7.4040 -7.4040 -7.3960 -7.3960 -7.1618 -7.1618 -7.1497 -7.1497 -7.1154 -7.1154 -7.1125 -7.1125 -4.7030 -4.7030 -4.6647 -4.6647 0.9024 0.9024 0.9305 0.9305 1.5549 1.5549 1.5711 1.5711 1.9523 1.9523 1.9643 1.9643 2.9021 2.9021 2.9352 2.9352 3.4237 3.4237 3.4789 3.4789 4.0111 4.0111 4.0560 4.0560 4.8065 4.8065 5.1497 5.1497 5.6747 5.6747 5.6835 5.6835 8.5205 8.5205 8.7003 8.7003 9.2421 9.2421 9.6234 9.6234 11.2739 11.2739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5644 PWs) bands (ev): -23.6826 -23.6826 -23.6815 -23.6815 -7.4114 -7.4114 -7.4038 -7.4038 -7.1693 -7.1693 -7.1583 -7.1583 -7.1215 -7.1215 -7.1077 -7.1077 -4.5479 -4.5479 -4.4767 -4.4767 0.9402 0.9402 1.0732 1.0732 1.5540 1.5540 1.5642 1.5642 1.9225 1.9225 1.9971 1.9971 2.8134 2.8134 2.8342 2.8342 3.1487 3.1487 3.2350 3.2350 3.5877 3.5877 3.6004 3.6004 4.9516 4.9516 5.0524 5.0524 5.2674 5.2674 5.6118 5.6118 8.3262 8.3262 8.6380 8.6380 8.9226 8.9226 9.9109 9.9109 11.0301 11.0301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1589 ( 5662 PWs) bands (ev): -23.6823 -23.6823 -23.6818 -23.6818 -7.4086 -7.4086 -7.4047 -7.4047 -7.1657 -7.1657 -7.1598 -7.1598 -7.1206 -7.1206 -7.1134 -7.1134 -4.5298 -4.5298 -4.4942 -4.4942 0.9727 0.9727 1.0392 1.0392 1.5562 1.5562 1.5612 1.5612 1.9366 1.9366 1.9734 1.9734 2.8198 2.8198 2.8300 2.8300 3.1700 3.1700 3.2126 3.2126 3.5911 3.5911 3.5982 3.5982 4.9768 4.9768 5.0273 5.0273 5.3857 5.3857 5.5657 5.5657 8.4339 8.4339 8.6557 8.6557 8.7895 8.7895 9.1606 9.1606 11.9281 11.9281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5639 PWs) bands (ev): -23.6842 -23.6842 -23.6831 -23.6831 -7.4115 -7.4115 -7.3876 -7.3876 -7.1708 -7.1708 -7.1375 -7.1375 -7.1109 -7.1109 -7.1084 -7.1084 -4.7931 -4.7931 -4.6877 -4.6877 0.8788 0.8788 0.9143 0.9143 1.5406 1.5406 1.5717 1.5717 1.9456 1.9456 1.9975 1.9975 2.8885 2.8885 3.0152 3.0152 3.4072 3.4072 3.5372 3.5372 4.2991 4.2991 4.3995 4.3995 4.4724 4.4724 5.1837 5.1837 5.5826 5.5826 5.8888 5.8888 8.7799 8.7799 8.9648 8.9648 9.8021 9.8021 10.2102 10.2102 10.4048 10.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1589 ( 5647 PWs) bands (ev): -23.6839 -23.6839 -23.6834 -23.6834 -7.4043 -7.4043 -7.3923 -7.3923 -7.1622 -7.1622 -7.1440 -7.1440 -7.1129 -7.1129 -7.1123 -7.1123 -4.7662 -4.7662 -4.7134 -4.7134 0.8853 0.8853 0.9054 0.9054 1.5394 1.5394 1.5707 1.5707 1.9438 1.9438 1.9924 1.9924 2.9018 2.9018 3.0025 3.0025 3.4338 3.4338 3.4960 3.4960 4.3038 4.3038 4.4028 4.4028 4.6556 4.6556 5.0257 5.0257 5.5920 5.5920 5.8811 5.8811 8.8371 8.8371 8.9606 8.9606 9.4650 9.4650 9.8335 9.8335 10.6249 10.6249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5654 PWs) bands (ev): -23.6829 -23.6829 -23.6818 -23.6818 -7.4066 -7.4066 -7.4025 -7.4025 -7.1637 -7.1637 -7.1562 -7.1562 -7.1244 -7.1244 -7.1122 -7.1122 -4.5689 -4.5689 -4.5361 -4.5361 0.9069 0.9069 0.9991 0.9991 1.5531 1.5531 1.7196 1.7196 1.8969 1.8969 2.0465 2.0465 2.7444 2.7444 2.9123 2.9123 3.3020 3.3020 3.4211 3.4211 3.6183 3.6183 3.6789 3.6789 4.6771 4.6771 4.9133 4.9133 5.0897 5.0897 5.5877 5.5877 8.9262 8.9262 9.2453 9.2453 9.3722 9.3722 9.8045 9.8045 10.9401 10.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1589 ( 5651 PWs) bands (ev): -23.6826 -23.6826 -23.6821 -23.6821 -7.4055 -7.4055 -7.4020 -7.4020 -7.1607 -7.1607 -7.1550 -7.1550 -7.1246 -7.1246 -7.1182 -7.1182 -4.5616 -4.5616 -4.5427 -4.5427 0.9189 0.9189 0.9858 0.9858 1.5521 1.5521 1.7188 1.7188 1.8968 1.8968 2.0401 2.0401 2.7466 2.7466 2.9097 2.9097 3.3191 3.3191 3.4006 3.4006 3.6225 3.6225 3.6749 3.6749 4.6786 4.6786 4.9092 4.9092 5.2363 5.2363 5.5095 5.5095 8.8299 8.8299 9.0779 9.0779 9.3798 9.3798 9.4948 9.4948 11.4709 11.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5659 PWs) bands (ev): -23.6823 -23.6823 -23.6812 -23.6812 -7.4119 -7.4119 -7.4040 -7.4040 -7.1702 -7.1702 -7.1552 -7.1552 -7.1275 -7.1275 -7.1135 -7.1135 -4.4944 -4.4944 -4.4303 -4.4303 0.9399 0.9399 1.0909 1.0909 1.4740 1.4740 1.7913 1.7913 1.8800 1.8800 2.0880 2.0880 2.6985 2.6985 2.8242 2.8242 3.1065 3.1065 3.2419 3.2419 3.5247 3.5247 3.5977 3.5977 4.3092 4.3092 4.5161 4.5161 5.4620 5.4620 5.7041 5.7041 8.5465 8.5465 9.1460 9.1460 9.4960 9.4960 9.6303 9.6303 11.3929 11.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1589 ( 5664 PWs) bands (ev): -23.6820 -23.6820 -23.6815 -23.6815 -7.4098 -7.4098 -7.4045 -7.4045 -7.1661 -7.1661 -7.1567 -7.1567 -7.1266 -7.1266 -7.1190 -7.1190 -4.4794 -4.4794 -4.4450 -4.4450 0.9519 0.9519 1.0794 1.0794 1.4739 1.4739 1.7938 1.7938 1.8794 1.8794 2.0765 2.0765 2.6972 2.6972 2.8246 2.8246 3.1342 3.1342 3.2166 3.2166 3.5262 3.5262 3.5963 3.5963 4.3088 4.3088 4.5130 4.5130 5.5448 5.5448 5.7092 5.7092 8.5333 8.5333 8.8905 8.8905 9.3690 9.3690 9.4740 9.4740 12.0579 12.0585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5671 PWs) bands (ev): -23.6822 -23.6822 -23.6811 -23.6811 -7.4095 -7.4095 -7.4040 -7.4040 -7.1686 -7.1686 -7.1492 -7.1492 -7.1362 -7.1362 -7.1199 -7.1199 -4.4541 -4.4541 -4.4264 -4.4264 0.9182 0.9182 1.0780 1.0780 1.4916 1.4916 1.8526 1.8526 2.0291 2.0291 2.1677 2.1677 2.6247 2.6247 2.7847 2.7847 3.2060 3.2060 3.3973 3.3973 3.4441 3.4441 3.6063 3.6063 3.7593 3.7593 4.0380 4.0380 5.5171 5.5171 5.7746 5.7746 8.8455 8.8455 9.1875 9.1875 9.9942 9.9942 10.2421 10.2421 11.6145 11.6146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1589 ( 5668 PWs) bands (ev): -23.6819 -23.6819 -23.6814 -23.6814 -7.4091 -7.4091 -7.4032 -7.4032 -7.1640 -7.1640 -7.1501 -7.1501 -7.1354 -7.1354 -7.1259 -7.1259 -4.4516 -4.4516 -4.4287 -4.4287 0.9189 0.9189 1.0778 1.0778 1.4913 1.4913 1.8493 1.8493 2.0346 2.0346 2.1595 2.1595 2.6221 2.6221 2.7845 2.7845 3.2484 3.2484 3.3627 3.3627 3.4432 3.4432 3.6049 3.6049 3.7672 3.7672 4.0167 4.0167 5.5962 5.5962 5.7924 5.7924 8.6782 8.6782 8.8307 8.8307 10.1332 10.1332 10.4091 10.4091 11.8060 11.8061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1589 ( 5633 PWs) bands (ev): -23.6850 -23.6850 -23.6844 -23.6844 -7.4084 -7.4084 -7.3847 -7.3847 -7.1660 -7.1660 -7.1360 -7.1360 -7.1024 -7.1024 -7.0993 -7.0993 -4.9268 -4.9268 -4.8294 -4.8294 0.8548 0.8548 0.8598 0.8598 1.5042 1.5042 1.5182 1.5182 1.9832 1.9832 2.0105 2.0105 3.0568 3.0568 3.1005 3.1005 3.4264 3.4264 3.4870 3.4870 4.1491 4.1491 4.5961 4.5961 5.3256 5.3256 5.3915 5.3915 6.5304 6.5304 6.5783 6.5783 8.0890 8.0890 8.1749 8.1749 9.8065 9.8065 10.2906 10.2906 10.7752 10.7753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1589 ( 5649 PWs) bands (ev): -23.6835 -23.6835 -23.6830 -23.6830 -7.4040 -7.4040 -7.3960 -7.3960 -7.1618 -7.1618 -7.1497 -7.1497 -7.1154 -7.1154 -7.1125 -7.1125 -4.7030 -4.7030 -4.6647 -4.6647 0.9024 0.9024 0.9305 0.9305 1.5549 1.5549 1.5711 1.5711 1.9523 1.9523 1.9643 1.9643 2.9021 2.9021 2.9352 2.9352 3.4237 3.4237 3.4789 3.4789 4.0111 4.0111 4.0560 4.0560 4.8065 4.8065 5.1497 5.1497 5.6747 5.6747 5.6835 5.6835 8.5205 8.5205 8.7003 8.7003 9.2421 9.2421 9.6234 9.6234 11.2739 11.2739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1589 ( 5662 PWs) bands (ev): -23.6823 -23.6823 -23.6818 -23.6818 -7.4086 -7.4086 -7.4047 -7.4047 -7.1657 -7.1657 -7.1598 -7.1598 -7.1206 -7.1206 -7.1134 -7.1134 -4.5298 -4.5298 -4.4942 -4.4942 0.9727 0.9727 1.0392 1.0392 1.5562 1.5562 1.5612 1.5612 1.9366 1.9366 1.9734 1.9734 2.8198 2.8198 2.8300 2.8300 3.1700 3.1700 3.2126 3.2126 3.5911 3.5911 3.5982 3.5982 4.9768 4.9768 5.0273 5.0273 5.3857 5.3857 5.5657 5.5657 8.4339 8.4339 8.6557 8.6557 8.7895 8.7895 9.1606 9.1606 11.9281 11.9281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1589 ( 5651 PWs) bands (ev): -23.6826 -23.6826 -23.6821 -23.6821 -7.4055 -7.4055 -7.4020 -7.4020 -7.1607 -7.1607 -7.1550 -7.1550 -7.1246 -7.1246 -7.1182 -7.1182 -4.5616 -4.5616 -4.5427 -4.5427 0.9189 0.9189 0.9858 0.9858 1.5521 1.5521 1.7188 1.7188 1.8968 1.8968 2.0401 2.0401 2.7466 2.7466 2.9097 2.9097 3.3191 3.3191 3.4006 3.4006 3.6225 3.6225 3.6749 3.6749 4.6786 4.6786 4.9092 4.9092 5.2363 5.2363 5.5095 5.5095 8.8299 8.8299 9.0779 9.0779 9.3798 9.3798 9.4948 9.4948 11.4709 11.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0397 ev ! total energy = -345.11588582 Ry Harris-Foulkes estimate = -345.11588582 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70.50955545 Ry hartree contribution = 65.56836663 Ry xc contribution = -119.45759584 Ry ewald contribution = -220.71707598 Ry smearing contrib. (-TS) = -0.00002518 Ry convergence has been achieved in 11 iterations Writing output data file KTeAu.save init_run : 2.00s CPU 2.18s WALL ( 1 calls) electrons : 51.11s CPU 54.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.24s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 40.71s CPU 41.24s WALL ( 12 calls) sum_band : 7.98s CPU 9.34s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.11s WALL ( 12 calls) newd : 2.36s CPU 3.91s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.16s WALL ( 500 calls) cegterg : 38.41s CPU 38.85s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.56s WALL ( 240 calls) addusdens : 1.72s CPU 3.03s WALL ( 12 calls) Called by *egterg: h_psi : 24.78s CPU 25.15s WALL ( 1189 calls) s_psi : 2.05s CPU 1.98s WALL ( 1189 calls) g_psi : 0.06s CPU 0.06s WALL ( 929 calls) cdiaghg : 8.77s CPU 8.79s WALL ( 1149 calls) cegterg:over : 1.28s CPU 1.39s WALL ( 929 calls) cegterg:upda : 1.09s CPU 1.17s WALL ( 929 calls) cegterg:last : 0.42s CPU 0.42s WALL ( 258 calls) cdiaghg:chol : 0.63s CPU 0.52s WALL ( 1149 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1149 calls) cdiaghg:para : 0.52s CPU 0.56s WALL ( 2298 calls) Called by h_psi: h_psi:vloc : 20.57s CPU 20.85s WALL ( 1189 calls) h_psi:vnl : 4.14s CPU 4.22s WALL ( 1189 calls) add_vuspsi : 2.29s CPU 2.27s WALL ( 1189 calls) General routines calbec : 2.42s CPU 2.57s WALL ( 1429 calls) fft : 0.35s CPU 0.36s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 21.56s CPU 21.91s WALL ( 208572 calls) interpolate : 0.10s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 7.23s CPU 7.39s WALL ( 209034 calls) PWSCF : 0m57.06s CPU 1m 1.59s WALL This run was terminated on: 13:32:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=