Program PWSCF v.5.1.1 starts on 27Aug2015 at 12:31: 1 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 18 5 463 360 58 Max 22 19 6 470 375 64 Sum 1045 889 265 22419 17573 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4985 a.u. unit-cell volume = 434.0181 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.498474 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: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) As 5.00 74.92160 As( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 17573 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 100, 26) NL pseudopotentials 0.04 Mb ( 50, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 100, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99779, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 37.4 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.4 total cpu time spent up to now is 45.1 secs total energy = -136.91253469 Ry Harris-Foulkes estimate = -136.93084187 Ry estimated scf accuracy < 0.05214067 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 1.3 total cpu time spent up to now is 47.7 secs total energy = -136.91607534 Ry Harris-Foulkes estimate = -136.91763635 Ry estimated scf accuracy < 0.00800613 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.9 total cpu time spent up to now is 50.6 secs total energy = -136.91643697 Ry Harris-Foulkes estimate = -136.91711636 Ry estimated scf accuracy < 0.01161199 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -136.91660032 Ry Harris-Foulkes estimate = -136.91737685 Ry estimated scf accuracy < 0.03053058 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.0 total cpu time spent up to now is 55.3 secs total energy = -136.91702150 Ry Harris-Foulkes estimate = -136.91704007 Ry estimated scf accuracy < 0.00013604 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-07, avg # of iterations = 2.9 total cpu time spent up to now is 57.9 secs total energy = -136.91703784 Ry Harris-Foulkes estimate = -136.91703794 Ry estimated scf accuracy < 0.00000802 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.4 secs total energy = -136.91703907 Ry Harris-Foulkes estimate = -136.91703912 Ry estimated scf accuracy < 0.00000228 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 62.9 secs total energy = -136.91703959 Ry Harris-Foulkes estimate = -136.91703978 Ry estimated scf accuracy < 0.00000163 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 65.0 secs total energy = -136.91703967 Ry Harris-Foulkes estimate = -136.91703965 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.4 total cpu time spent up to now is 68.0 secs total energy = -136.91703968 Ry Harris-Foulkes estimate = -136.91703968 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -6.6116 -6.6116 -6.6116 -6.6116 -5.7587 -5.7587 -4.5718 -4.5718 -4.4296 -4.4296 -4.4296 -4.4296 3.6516 3.6516 5.5659 5.5659 6.0302 6.0302 6.0302 6.0302 8.6722 8.6722 10.1112 10.1112 10.1112 10.1112 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 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 0.1750 ( 2193 PWs) bands (ev): -6.6427 -6.6427 -6.6149 -6.6045 -5.6215 -5.6215 -4.5327 -4.5327 -4.4277 -4.4085 -4.3994 -4.3994 2.7471 2.7471 5.4367 5.4367 5.8066 5.8449 6.1469 6.1469 9.0634 9.0634 10.0572 10.0572 10.3972 10.4066 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 0.8461 0.2479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2196 PWs) bands (ev): -6.6942 -6.6942 -6.6121 -6.5993 -5.3619 -5.3619 -4.5009 -4.5009 -4.4037 -4.3796 -4.1566 -4.1566 1.1961 1.1961 5.0329 5.0329 5.4235 5.4660 6.0215 6.0215 9.8576 9.8576 10.7795 10.7979 10.8413 10.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2207 PWs) bands (ev): -6.7258 -6.7258 -6.6056 -6.5999 -5.2132 -5.2132 -4.5003 -4.5003 -4.3750 -4.3642 -3.7196 -3.7196 -0.0009 -0.0009 4.7589 4.7589 5.1800 5.1978 5.8255 5.8255 10.1397 10.1397 10.8322 10.8382 12.1719 12.1719 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 0.5780 0.5780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2193 PWs) bands (ev): -6.6427 -6.6427 -6.6149 -6.6045 -5.6215 -5.6215 -4.5327 -4.5327 -4.4277 -4.4085 -4.3994 -4.3994 2.7471 2.7471 5.4367 5.4367 5.8066 5.8449 6.1469 6.1469 9.0634 9.0634 10.0572 10.0572 10.3972 10.4066 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 0.8461 0.2479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2193 PWs) bands (ev): -6.6565 -6.6565 -6.6028 -6.6028 -5.5800 -5.5800 -4.5137 -4.5137 -4.4302 -4.4302 -4.3775 -4.3775 2.5984 2.5984 5.1429 5.1429 5.4152 5.4152 6.8345 6.8345 8.6204 8.6204 10.2020 10.2020 10.8581 10.8581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2203 PWs) bands (ev): -6.7207 -6.6748 -6.6018 -6.5901 -5.4443 -5.3007 -4.4909 -4.4692 -4.4112 -4.4069 -4.2245 -4.1682 1.4468 1.4739 4.4955 4.7761 4.8952 4.9637 7.1257 7.1548 8.7265 9.0593 10.6253 10.8893 11.3147 11.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2219 PWs) bands (ev): -6.7723 -6.6881 -6.5971 -6.5840 -5.3443 -5.0784 -4.4917 -4.4711 -4.3821 -4.3776 -3.8323 -3.7026 0.2353 0.2359 3.9393 4.2260 4.6507 4.7215 6.9962 7.0722 9.6719 9.7786 11.0788 11.1283 11.5658 11.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2217 PWs) bands (ev): -6.7875 -6.6906 -6.5925 -6.5846 -5.3278 -5.0237 -4.4959 -4.4731 -4.3721 -4.3681 -3.6285 -3.4783 -0.1977 -0.1797 3.6800 3.9323 4.7428 4.8180 6.8962 6.9844 10.0274 10.0939 10.9475 11.0220 12.0806 12.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2201 PWs) bands (ev): -6.7628 -6.6792 -6.5922 -6.5909 -5.3941 -5.1130 -4.5013 -4.4699 -4.3904 -4.3796 -3.9988 -3.8503 0.6047 0.6114 3.8300 4.0839 5.0996 5.1911 6.9045 6.9880 9.9320 10.1249 10.7581 10.7867 11.1135 11.1365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2211 PWs) bands (ev): -6.7037 -6.6585 -6.6031 -6.5977 -5.5246 -5.3759 -4.5163 -4.4793 -4.4159 -4.4039 -4.3192 -4.2512 1.8337 1.8728 4.4948 4.7684 5.5129 5.6235 6.6904 6.7807 9.1464 9.6571 9.9569 10.2813 10.8383 10.9839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2196 PWs) bands (ev): -6.6942 -6.6942 -6.6121 -6.5993 -5.3619 -5.3619 -4.5009 -4.5009 -4.4037 -4.3796 -4.1566 -4.1566 1.1961 1.1961 5.0329 5.0329 5.4235 5.4660 6.0215 6.0215 9.8576 9.8576 10.7795 10.7979 10.8413 10.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2203 PWs) bands (ev): -6.7207 -6.6748 -6.6018 -6.5901 -5.4443 -5.3007 -4.4909 -4.4692 -4.4112 -4.4069 -4.2245 -4.1682 1.4468 1.4739 4.4955 4.7761 4.8952 4.9637 7.1257 7.1548 8.7265 9.0593 10.6253 10.8893 11.3147 11.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2213 PWs) bands (ev): -6.7237 -6.7237 -6.5845 -6.5845 -5.2718 -5.2718 -4.4341 -4.4341 -4.4179 -4.4179 -4.0346 -4.0346 0.9786 0.9786 4.2558 4.2558 4.5078 4.5078 7.4867 7.4867 8.1294 8.1294 11.7093 11.7093 12.4305 12.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2199 PWs) bands (ev): -6.7855 -6.7092 -6.5822 -6.5691 -5.2942 -5.0436 -4.4409 -4.4317 -4.4064 -4.3788 -3.7027 -3.5821 0.1275 0.1275 3.5775 3.8408 4.1398 4.2129 7.5697 7.6331 8.4144 8.6506 11.6260 11.8472 12.5234 12.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2226 PWs) bands (ev): -6.8188 -6.6943 -6.5807 -6.5578 -5.3387 -4.9332 -4.4535 -4.4456 -4.3844 -4.3659 -3.4177 -3.2281 -0.3889 -0.3558 2.9745 3.2405 4.2345 4.2985 7.6017 7.6231 9.7161 9.7490 11.4915 12.0148 12.3052 12.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2209 PWs) bands (ev): -6.8110 -6.6843 -6.5837 -6.5621 -5.3803 -4.9488 -4.4789 -4.4505 -4.3788 -4.3729 -3.6362 -3.4195 -0.0642 -0.0388 2.9737 3.2305 4.6323 4.7057 7.5742 7.5790 10.2285 10.4004 10.8798 11.4704 11.5958 11.6554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2201 PWs) bands (ev): -6.7628 -6.6792 -6.5922 -6.5909 -5.3941 -5.1130 -4.5013 -4.4699 -4.3904 -4.3796 -3.9988 -3.8503 0.6047 0.6114 3.8300 4.0839 5.0996 5.1911 6.9045 6.9880 9.9320 10.1249 10.7581 10.7867 11.1135 11.1365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2207 PWs) bands (ev): -6.7258 -6.7258 -6.6056 -6.5999 -5.2132 -5.2132 -4.5003 -4.5003 -4.3750 -4.3642 -3.7196 -3.7196 -0.0009 -0.0009 4.7589 4.7589 5.1800 5.1978 5.8255 5.8255 10.1397 10.1397 10.8322 10.8382 12.1720 12.1720 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 0.5780 0.5780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2219 PWs) bands (ev): -6.7723 -6.6881 -6.5971 -6.5840 -5.3443 -5.0784 -4.4917 -4.4711 -4.3821 -4.3776 -3.8323 -3.7026 0.2353 0.2359 3.9393 4.2260 4.6507 4.7215 6.9962 7.0722 9.6719 9.7786 11.0788 11.1283 11.5658 11.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2199 PWs) bands (ev): -6.7855 -6.7092 -6.5822 -6.5691 -5.2942 -5.0436 -4.4409 -4.4317 -4.4064 -4.3788 -3.7027 -3.5821 0.1275 0.1275 3.5775 3.8408 4.1398 4.2129 7.5697 7.6331 8.4144 8.6506 11.6260 11.8472 12.5234 12.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2220 PWs) bands (ev): -6.7624 -6.7624 -6.5704 -6.5704 -5.1245 -5.1245 -4.4254 -4.4254 -4.3767 -4.3767 -3.3688 -3.3688 -0.3495 -0.3495 3.7052 3.7052 3.9544 3.9544 7.3765 7.3765 7.7985 7.7985 13.2345 13.2345 13.5267 13.5267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2219 PWs) bands (ev): -6.8080 -6.7227 -6.5735 -6.5600 -5.2475 -4.9787 -4.4342 -4.4093 -4.4012 -4.3595 -3.2552 -3.1338 -0.5825 -0.5592 3.2301 3.4712 3.8670 3.9352 7.5095 7.5666 8.3010 8.4844 12.7163 13.0265 13.4721 13.5186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2226 PWs) bands (ev): -6.8188 -6.6943 -6.5807 -6.5578 -5.3387 -4.9332 -4.4535 -4.4456 -4.3844 -4.3659 -3.4177 -3.2281 -0.3889 -0.3558 2.9745 3.2405 4.2345 4.2985 7.6017 7.6231 9.7161 9.7490 11.4915 12.0148 12.3052 12.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2217 PWs) bands (ev): -6.7875 -6.6906 -6.5925 -6.5846 -5.3278 -5.0237 -4.4959 -4.4731 -4.3721 -4.3681 -3.6285 -3.4783 -0.1977 -0.1797 3.6800 3.9323 4.7428 4.8180 6.8962 6.9844 10.0274 10.0939 10.9475 11.0220 12.0806 12.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2203 PWs) bands (ev): -6.7207 -6.6748 -6.6018 -6.5901 -5.4443 -5.3007 -4.4909 -4.4692 -4.4112 -4.4069 -4.2245 -4.1682 1.4468 1.4739 4.4955 4.7761 4.8952 4.9637 7.1257 7.1548 8.7265 9.0593 10.6253 10.8893 11.3147 11.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2211 PWs) bands (ev): -6.7037 -6.6585 -6.6031 -6.5977 -5.5246 -5.3759 -4.5163 -4.4793 -4.4159 -4.4039 -4.3192 -4.2512 1.8337 1.8728 4.4948 4.7684 5.5129 5.6235 6.6904 6.7807 9.1464 9.6571 9.9569 10.2813 10.8383 10.9839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2203 PWs) bands (ev): -6.7743 -6.6847 -6.5894 -6.5768 -5.3832 -5.0784 -4.4754 -4.4507 -4.3982 -4.3897 -3.9642 -3.8110 0.6049 0.6196 3.6429 3.9167 4.5373 4.7572 7.6634 7.6825 8.8305 9.2753 10.7170 10.9689 11.7309 12.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2221 PWs) bands (ev): -6.8121 -6.6869 -6.5826 -6.5648 -5.3595 -4.9478 -4.4726 -4.4498 -4.3801 -4.3725 -3.5631 -3.3678 -0.1867 -0.1625 3.1521 3.4255 4.2110 4.4188 7.8225 7.8585 9.6641 9.9759 10.6838 11.0055 12.2042 12.7500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2219 PWs) bands (ev): -6.7723 -6.6881 -6.5971 -6.5840 -5.3443 -5.0784 -4.4917 -4.4711 -4.3821 -4.3776 -3.8323 -3.7026 0.2353 0.2359 3.9393 4.2260 4.6507 4.7215 6.9962 7.0722 9.6719 9.7786 11.0788 11.1283 11.5658 11.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2201 PWs) bands (ev): -6.7628 -6.6792 -6.5922 -6.5909 -5.3941 -5.1130 -4.5013 -4.4699 -4.3904 -4.3796 -3.9988 -3.8503 0.6047 0.6114 3.8300 4.0839 5.0996 5.1911 6.9045 6.9880 9.9320 10.1249 10.7581 10.7867 11.1135 11.1365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2203 PWs) bands (ev): -6.7743 -6.6847 -6.5894 -6.5768 -5.3832 -5.0784 -4.4754 -4.4507 -4.3982 -4.3897 -3.9642 -3.8110 0.6049 0.6196 3.6429 3.9167 4.5373 4.7572 7.6634 7.6825 8.8305 9.2753 10.7170 10.9689 11.7309 12.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2199 PWs) bands (ev): -6.7855 -6.7092 -6.5822 -6.5691 -5.2942 -5.0436 -4.4409 -4.4317 -4.4064 -4.3788 -3.7027 -3.5821 0.1275 0.1275 3.5775 3.8408 4.1398 4.2129 7.5697 7.6331 8.4144 8.6506 11.6260 11.8472 12.5234 12.6236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2210 PWs) bands (ev): -6.8164 -6.7039 -6.5741 -6.5604 -5.3059 -4.9450 -4.4373 -4.4273 -4.3991 -4.3646 -3.3778 -3.2167 -0.4036 -0.3807 3.2374 3.5422 3.6602 3.8656 8.0224 8.1437 8.5507 8.8841 11.3891 11.8791 12.8573 13.4458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2221 PWs) bands (ev): -6.8315 -6.6906 -6.5733 -6.5543 -5.3506 -4.8942 -4.4489 -4.4378 -4.3836 -4.3674 -3.2994 -3.1009 -0.5132 -0.4745 2.9164 3.1969 3.7260 3.9137 8.2369 8.3047 9.7729 9.9858 10.7338 11.2453 12.2098 12.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2221 PWs) bands (ev): -6.8121 -6.6869 -6.5826 -6.5648 -5.3595 -4.9478 -4.4726 -4.4498 -4.3801 -4.3725 -3.5631 -3.3678 -0.1867 -0.1625 3.1521 3.4255 4.2110 4.4188 7.8225 7.8585 9.6641 9.9759 10.6838 11.0055 12.2042 12.7499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2217 PWs) bands (ev): -6.7875 -6.6906 -6.5925 -6.5846 -5.3278 -5.0237 -4.4959 -4.4731 -4.3721 -4.3681 -3.6285 -3.4783 -0.1977 -0.1797 3.6800 3.9323 4.7428 4.8180 6.8962 6.9844 10.0274 10.0939 10.9475 11.0220 12.0806 12.2931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2221 PWs) bands (ev): -6.8121 -6.6869 -6.5826 -6.5648 -5.3595 -4.9478 -4.4726 -4.4498 -4.3801 -4.3725 -3.5631 -3.3678 -0.1867 -0.1625 3.1521 3.4255 4.2110 4.4188 7.8225 7.8585 9.6641 9.9759 10.6838 11.0055 12.2042 12.7500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2210 PWs) bands (ev): -6.8164 -6.7039 -6.5741 -6.5604 -5.3059 -4.9450 -4.4373 -4.4273 -4.3991 -4.3646 -3.3778 -3.2167 -0.4036 -0.3807 3.2374 3.5422 3.6602 3.8656 8.0224 8.1437 8.5507 8.8841 11.3891 11.8791 12.8574 13.4458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2219 PWs) bands (ev): -6.8080 -6.7227 -6.5735 -6.5600 -5.2475 -4.9787 -4.4342 -4.4093 -4.4012 -4.3595 -3.2552 -3.1338 -0.5825 -0.5592 3.2301 3.4712 3.8670 3.9352 7.5095 7.5666 8.3010 8.4844 12.7163 13.0265 13.4721 13.5186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2226 PWs) bands (ev): -6.8188 -6.6943 -6.5807 -6.5578 -5.3387 -4.9332 -4.4535 -4.4456 -4.3844 -4.3659 -3.4177 -3.2281 -0.3889 -0.3558 2.9745 3.2405 4.2345 4.2985 7.6017 7.6231 9.7161 9.7490 11.4915 12.0148 12.3052 12.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2221 PWs) bands (ev): -6.8121 -6.6869 -6.5826 -6.5648 -5.3595 -4.9478 -4.4726 -4.4498 -4.3801 -4.3725 -3.5631 -3.3678 -0.1867 -0.1625 3.1521 3.4255 4.2110 4.4188 7.8225 7.8585 9.6641 9.9759 10.6838 11.0055 12.2042 12.7499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2209 PWs) bands (ev): -6.8110 -6.6843 -6.5837 -6.5621 -5.3803 -4.9488 -4.4789 -4.4505 -4.3788 -4.3729 -3.6362 -3.4195 -0.0642 -0.0388 2.9737 3.2305 4.6323 4.7057 7.5742 7.5790 10.2285 10.4004 10.8798 11.4704 11.5958 11.6554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2221 PWs) bands (ev): -6.8315 -6.6906 -6.5733 -6.5543 -5.3506 -4.8942 -4.4489 -4.4378 -4.3836 -4.3674 -3.2994 -3.1009 -0.5132 -0.4745 2.9164 3.1969 3.7260 3.9137 8.2369 8.3046 9.7729 9.9858 10.7338 11.2453 12.2098 12.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8298 ev ! total energy = -136.91703969 Ry Harris-Foulkes estimate = -136.91703969 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.99657920 Ry hartree contribution = 32.39693067 Ry xc contribution = -43.63631008 Ry ewald contribution = -82.68102625 Ry smearing contrib. (-TS) = -0.00005484 Ry convergence has been achieved in 11 iterations Writing output data file TlAs.save init_run : 5.14s CPU 15.89s WALL ( 1 calls) electrons : 30.99s CPU 33.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 1.81s WALL ( 1 calls) potinit : 0.27s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 25.44s CPU 25.78s WALL ( 12 calls) sum_band : 4.34s CPU 4.76s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.94s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.06s CPU 0.56s WALL ( 12 calls) newd : 0.81s CPU 1.03s WALL ( 12 calls) mix_rho : 0.31s CPU 1.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 1100 calls) cegterg : 24.30s CPU 24.34s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.32s WALL ( 528 calls) addusdens : 0.21s CPU 0.21s WALL ( 12 calls) Called by *egterg: h_psi : 15.92s CPU 17.03s WALL ( 1746 calls) s_psi : 0.74s CPU 0.88s WALL ( 1746 calls) g_psi : 0.00s CPU 0.05s WALL ( 1174 calls) cdiaghg : 4.02s CPU 3.79s WALL ( 1658 calls) cegterg:over : 1.67s CPU 1.38s WALL ( 1174 calls) cegterg:upda : 0.04s CPU 0.19s WALL ( 1174 calls) cegterg:last : 0.02s CPU 0.11s WALL ( 528 calls) Called by h_psi: h_psi:vloc : 14.06s CPU 14.60s WALL ( 1746 calls) h_psi:vnl : 1.85s CPU 2.39s WALL ( 1746 calls) add_vuspsi : 0.25s CPU 0.61s WALL ( 1746 calls) General routines calbec : 2.19s CPU 2.05s WALL ( 2274 calls) fft : 0.40s CPU 1.56s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 16.38s CPU 16.94s WALL ( 155468 calls) interpolate : 0.13s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 11.06s CPU 11.66s WALL ( 155930 calls) PWSCF : 0m42.69s CPU 1m14.71s WALL This run was terminated on: 12:32:15 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=