Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 band group 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 60 16 1944 1849 271 Max 63 61 17 1948 1868 277 Sum 2233 2173 595 70049 66923 9841 bravais-lattice index = 14 lattice parameter (alat) = 8.7510 a.u. unit-cell volume = 473.8725 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 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)= 8.751023 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 Tl 13.00 204.38330 Tl( 1.00) Li 3.00 6.94100 Li( 1.00) Au 11.00 196.96660 Au( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 66923 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 470, 38) NL pseudopotentials 0.34 Mb ( 235, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1945) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 470, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.98869, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 6.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 2.7 total cpu time spent up to now is 21.6 secs total energy = -231.28708057 Ry Harris-Foulkes estimate = -231.46871220 Ry estimated scf accuracy < 0.24110082 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 3.3 total cpu time spent up to now is 31.0 secs total energy = -231.34536575 Ry Harris-Foulkes estimate = -231.49420425 Ry estimated scf accuracy < 0.29123980 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -231.39431265 Ry Harris-Foulkes estimate = -231.40321943 Ry estimated scf accuracy < 0.04471393 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.9 total cpu time spent up to now is 47.3 secs total energy = -231.35098529 Ry Harris-Foulkes estimate = -231.43996242 Ry estimated scf accuracy < 4.88257919 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.4 secs total energy = -231.40390502 Ry Harris-Foulkes estimate = -231.40407916 Ry estimated scf accuracy < 0.00233744 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 4.5 total cpu time spent up to now is 63.5 secs total energy = -231.40403364 Ry Harris-Foulkes estimate = -231.40407699 Ry estimated scf accuracy < 0.00033282 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.1 total cpu time spent up to now is 71.1 secs total energy = -231.40406672 Ry Harris-Foulkes estimate = -231.40406802 Ry estimated scf accuracy < 0.00000451 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 4.3 total cpu time spent up to now is 81.5 secs total energy = -231.40407169 Ry Harris-Foulkes estimate = -231.40407183 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.7 total cpu time spent up to now is 88.2 secs total energy = -231.40407174 Ry Harris-Foulkes estimate = -231.40407175 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 95.1 secs total energy = -231.40407174 Ry Harris-Foulkes estimate = -231.40407175 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.8 total cpu time spent up to now is 103.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8363 PWs) bands (ev): -37.3965 -37.3965 -36.9488 -36.9488 -3.4443 -3.4443 -3.4443 -3.4443 -1.3842 -1.3842 -1.3027 -1.3027 -1.3027 -1.3027 0.3081 0.3081 3.8727 3.8727 3.8727 3.8727 4.8612 4.8612 5.4690 5.4690 5.4690 5.4690 11.6816 11.6816 12.0797 12.0797 12.7419 12.7419 13.1883 13.1883 13.1883 13.1883 13.4979 13.4979 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 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 0.1750 ( 8348 PWs) bands (ev): -37.3965 -37.3965 -36.9489 -36.9489 -3.4505 -3.4428 -3.4428 -3.4369 -1.3834 -1.3834 -1.3130 -1.3036 -1.3036 -1.2796 0.4858 0.4858 3.8348 3.8864 3.8864 3.9309 4.8770 4.8770 5.4190 5.4190 5.4405 5.5287 9.9419 9.9419 11.6678 11.6678 12.0471 12.0471 12.3722 12.4022 13.5047 13.5047 14.0804 14.1373 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 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 0.3499 ( 8345 PWs) bands (ev): -37.3963 -37.3963 -36.9490 -36.9490 -3.4509 -3.4399 -3.4399 -3.4339 -1.3806 -1.3806 -1.3079 -1.3079 -1.3026 -1.2607 0.9571 0.9571 3.8342 3.9570 3.9594 3.9594 4.9317 4.9317 5.3084 5.3084 5.4789 5.5943 7.6661 7.6661 10.8800 10.8800 11.7136 11.7556 11.8181 11.8181 13.3514 13.3514 13.4866 13.4877 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 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 0.5249 ( 8381 PWs) bands (ev): -37.3962 -37.3962 -36.9491 -36.9491 -3.4452 -3.4379 -3.4379 -3.4376 -1.3764 -1.3764 -1.3143 -1.3143 -1.2791 -1.2603 1.4445 1.4445 3.8681 3.9230 4.2316 4.2316 4.9456 4.9456 5.1798 5.1798 5.5705 5.6232 6.0780 6.0780 10.4079 10.4079 11.3805 11.4021 11.7128 11.7128 12.9916 12.9979 13.1172 13.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8348 PWs) bands (ev): -37.3965 -37.3965 -36.9489 -36.9489 -3.4505 -3.4428 -3.4428 -3.4369 -1.3834 -1.3834 -1.3130 -1.3036 -1.3036 -1.2796 0.4858 0.4858 3.8348 3.8864 3.8864 3.9309 4.8770 4.8770 5.4190 5.4190 5.4405 5.5287 9.9419 9.9419 11.6678 11.6678 12.0471 12.0471 12.3722 12.4022 13.5047 13.5047 14.0804 14.1373 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 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 0.1650 0.1166 ( 8352 PWs) bands (ev): -37.3964 -37.3964 -36.9489 -36.9489 -3.4487 -3.4487 -3.4371 -3.4371 -1.3840 -1.3840 -1.3112 -1.3112 -1.2851 -1.2851 0.5464 0.5464 3.8385 3.8385 3.9398 3.9398 4.8789 4.8789 5.4091 5.4091 5.4901 5.4901 10.1523 10.1523 10.8938 10.8938 11.0367 11.0367 12.7587 12.7587 13.5478 13.5479 14.0776 14.0776 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 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 0.1650 0.2916 ( 8340 PWs) bands (ev): -37.3963 -37.3963 -36.9490 -36.9490 -3.4509 -3.4454 -3.4363 -3.4315 -1.3849 -1.3807 -1.3112 -1.3065 -1.2887 -1.2641 0.9279 0.9290 3.8180 3.8703 3.9906 3.9963 4.9077 4.9206 5.3288 5.3945 5.4523 5.5729 8.2961 8.3102 10.0081 10.0285 10.4283 10.4866 12.8254 12.8654 13.3971 13.4175 14.2738 14.2941 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 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 0.4666 ( 8375 PWs) bands (ev): -37.3962 -37.3961 -36.9491 -36.9491 -3.4482 -3.4438 -3.4354 -3.4294 -1.3796 -1.3769 -1.3155 -1.3063 -1.2772 -1.2585 1.4435 1.4500 3.8471 3.9596 4.0583 4.1753 4.9230 4.9723 5.2698 5.2762 5.5695 5.6373 6.4868 6.5084 9.4493 9.4749 10.0429 10.0739 12.4958 12.5061 13.6651 13.7611 14.3588 14.3653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4467 -3.4445 -3.4325 -3.4309 -1.3765 -1.3746 -1.3178 -1.3084 -1.2705 -1.2609 1.6368 1.6460 3.9094 3.9104 4.2690 4.3532 4.9083 4.9637 5.1292 5.2306 5.6462 5.6550 5.8261 5.9635 9.0842 9.1118 10.2812 10.2928 12.2880 12.3048 13.7457 13.7938 14.1711 14.2211 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 0.9987 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8359 PWs) bands (ev): -37.3962 -37.3962 -36.9490 -36.9490 -3.4509 -3.4421 -3.4360 -3.4302 -1.3820 -1.3753 -1.3110 -1.3077 -1.2905 -1.2566 1.2723 1.2763 3.8519 3.9592 4.0076 4.0605 4.9380 4.9866 5.2532 5.2797 5.5188 5.6258 7.0275 7.0725 9.1248 9.1578 11.0870 11.1243 12.2523 12.2793 13.7169 13.7450 14.3658 14.4706 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 0.9758 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8336 PWs) bands (ev): -37.3963 -37.3963 -36.9489 -36.9489 -3.4520 -3.4420 -3.4408 -3.4326 -1.3857 -1.3788 -1.3119 -1.3030 -1.3022 -1.2668 0.7661 0.7662 3.8258 3.8997 3.9267 3.9687 4.8982 4.9145 5.3516 5.3716 5.4464 5.5690 8.8483 8.8503 9.8714 9.8844 12.1107 12.1423 12.3818 12.4051 13.7469 13.7939 14.0310 14.1734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8345 PWs) bands (ev): -37.3963 -37.3963 -36.9490 -36.9490 -3.4509 -3.4399 -3.4399 -3.4339 -1.3806 -1.3806 -1.3079 -1.3079 -1.3026 -1.2607 0.9571 0.9571 3.8343 3.9570 3.9594 3.9594 4.9317 4.9317 5.3084 5.3084 5.4789 5.5943 7.6661 7.6661 10.8800 10.8800 11.7136 11.7556 11.8181 11.8181 13.3514 13.3514 13.4866 13.4877 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 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 0.0583 ( 8340 PWs) bands (ev): -37.3963 -37.3963 -36.9490 -36.9490 -3.4509 -3.4454 -3.4363 -3.4315 -1.3849 -1.3807 -1.3112 -1.3065 -1.2887 -1.2641 0.9279 0.9290 3.8180 3.8703 3.9906 3.9963 4.9077 4.9206 5.3288 5.3945 5.4523 5.5729 8.2961 8.3102 10.0081 10.0285 10.4283 10.4866 12.8254 12.8654 13.3971 13.4175 14.2738 14.2941 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 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 0.2333 ( 8332 PWs) bands (ev): -37.3962 -37.3962 -36.9490 -36.9490 -3.4480 -3.4480 -3.4311 -3.4311 -1.3842 -1.3842 -1.3069 -1.3069 -1.2646 -1.2646 1.2033 1.2033 3.8007 3.8007 4.0736 4.0736 4.9024 4.9024 5.4134 5.4134 5.5262 5.5262 8.0874 8.0874 9.1959 9.1959 9.3071 9.3071 12.3682 12.3682 12.6610 12.6610 15.4589 15.4590 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 0.1786 0.1785 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4463 -3.4461 -3.4335 -3.4256 -1.3816 -1.3801 -1.3155 -1.2984 -1.2570 -1.2568 1.6547 1.6658 3.7828 3.8648 4.1033 4.2256 4.8749 4.8909 5.4124 5.4730 5.5976 5.6472 6.8062 6.8282 8.4072 8.4507 8.8416 8.8856 12.3131 12.3360 13.0668 13.1002 15.7990 15.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8370 PWs) bands (ev): -37.3960 -37.3960 -36.9491 -36.9491 -3.4481 -3.4456 -3.4320 -3.4230 -1.3790 -1.3739 -1.3219 -1.2933 -1.2679 -1.2498 1.9240 1.9466 3.8512 4.0222 4.1511 4.4116 4.8076 4.9014 5.3926 5.4294 5.6916 5.6972 5.8465 6.1271 7.7546 7.8266 9.0814 9.0900 12.2362 12.2412 14.3459 14.3918 15.6305 15.7206 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 0.9990 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8374 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4505 -3.4453 -3.4287 -3.4273 -1.3763 -1.3756 -1.3180 -1.2987 -1.2803 -1.2512 1.7145 1.7302 3.9341 3.9345 4.1273 4.2363 4.9675 4.9687 5.1989 5.3057 5.5857 5.6338 6.3463 6.6332 7.7142 7.8382 9.9253 9.9551 12.2410 12.2515 15.1200 15.1210 15.1931 15.4261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8359 PWs) bands (ev): -37.3962 -37.3962 -36.9490 -36.9490 -3.4509 -3.4421 -3.4360 -3.4302 -1.3820 -1.3753 -1.3110 -1.3077 -1.2905 -1.2566 1.2723 1.2763 3.8519 3.9592 4.0076 4.0605 4.9380 4.9866 5.2533 5.2797 5.5188 5.6258 7.0275 7.0725 9.1248 9.1578 11.0870 11.1243 12.2523 12.2794 13.7169 13.7450 14.3658 14.4706 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 0.9758 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8381 PWs) bands (ev): -37.3962 -37.3962 -36.9491 -36.9491 -3.4452 -3.4379 -3.4379 -3.4376 -1.3764 -1.3764 -1.3143 -1.3143 -1.2791 -1.2603 1.4445 1.4445 3.8681 3.9230 4.2316 4.2316 4.9456 4.9456 5.1798 5.1798 5.5705 5.6232 6.0780 6.0780 10.4079 10.4079 11.3805 11.4021 11.7128 11.7128 12.9916 12.9979 13.1172 13.1172 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 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 ( 8375 PWs) bands (ev): -37.3962 -37.3961 -36.9491 -36.9491 -3.4482 -3.4438 -3.4353 -3.4294 -1.3796 -1.3769 -1.3155 -1.3063 -1.2772 -1.2585 1.4435 1.4500 3.8471 3.9596 4.0583 4.1753 4.9230 4.9723 5.2699 5.2762 5.5695 5.6373 6.4868 6.5084 9.4493 9.4749 10.0429 10.0739 12.4958 12.5061 13.6651 13.7611 14.3588 14.3653 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 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 0.1750 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4463 -3.4461 -3.4335 -3.4256 -1.3816 -1.3801 -1.3155 -1.2984 -1.2570 -1.2568 1.6547 1.6658 3.7828 3.8648 4.1033 4.2256 4.8749 4.8909 5.4124 5.4730 5.5976 5.6472 6.8062 6.8282 8.4072 8.4507 8.8416 8.8856 12.3131 12.3360 13.0668 13.1002 15.7990 15.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8336 PWs) bands (ev): -37.3960 -37.3960 -36.9491 -36.9491 -3.4437 -3.4437 -3.4297 -3.4297 -1.3798 -1.3798 -1.3080 -1.3080 -1.2457 -1.2457 1.9789 1.9789 3.7398 3.7398 4.3061 4.3061 4.7688 4.7688 5.6163 5.6163 5.6837 5.6837 6.4089 6.4089 8.0971 8.0971 8.2315 8.2315 12.0962 12.0962 12.3529 12.3529 17.2981 17.2982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8356 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4462 -3.4410 -3.4353 -3.4231 -1.3811 -1.3747 -1.3201 -1.2944 -1.2555 -1.2405 2.1083 2.1303 3.7444 3.8693 4.2503 4.4887 4.6895 4.7438 5.5858 5.6622 5.7804 5.8482 5.9341 6.0050 7.6444 7.7184 8.2745 8.2936 12.1520 12.1823 12.9232 12.9655 17.3096 17.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8370 PWs) bands (ev): -37.3960 -37.3960 -36.9491 -36.9491 -3.4481 -3.4456 -3.4320 -3.4230 -1.3790 -1.3739 -1.3219 -1.2933 -1.2679 -1.2498 1.9240 1.9466 3.8512 4.0222 4.1511 4.4116 4.8076 4.9014 5.3926 5.4294 5.6916 5.6972 5.8465 6.1271 7.7546 7.8266 9.0814 9.0900 12.2362 12.2412 14.3459 14.3918 15.6305 15.7206 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 0.9990 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4467 -3.4445 -3.4325 -3.4309 -1.3765 -1.3746 -1.3178 -1.3084 -1.2705 -1.2609 1.6368 1.6460 3.9094 3.9104 4.2690 4.3532 4.9083 4.9637 5.1292 5.2306 5.6462 5.6550 5.8261 5.9635 9.0842 9.1118 10.2812 10.2928 12.2880 12.3048 13.7457 13.7938 14.1711 14.2211 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 0.9987 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8340 PWs) bands (ev): -37.3963 -37.3963 -36.9490 -36.9490 -3.4509 -3.4454 -3.4363 -3.4315 -1.3849 -1.3807 -1.3112 -1.3065 -1.2887 -1.2641 0.9279 0.9290 3.8180 3.8703 3.9906 3.9963 4.9077 4.9206 5.3288 5.3945 5.4523 5.5729 8.2961 8.3102 10.0081 10.0285 10.4283 10.4866 12.8254 12.8654 13.3971 13.4175 14.2738 14.2941 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 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 ( 8336 PWs) bands (ev): -37.3963 -37.3963 -36.9489 -36.9489 -3.4520 -3.4420 -3.4408 -3.4326 -1.3857 -1.3788 -1.3119 -1.3030 -1.3022 -1.2668 0.7661 0.7662 3.8258 3.8997 3.9267 3.9687 4.8982 4.9145 5.3516 5.3716 5.4464 5.5690 8.8483 8.8504 9.8714 9.8844 12.1107 12.1423 12.3818 12.4050 13.7469 13.7939 14.0310 14.1734 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 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 0.3499 ( 8365 PWs) bands (ev): -37.3962 -37.3962 -36.9491 -36.9491 -3.4500 -3.4450 -3.4344 -3.4274 -1.3825 -1.3789 -1.3142 -1.3013 -1.2779 -1.2572 1.3516 1.3587 3.8271 3.9076 4.0217 4.1028 4.9109 4.9624 5.3081 5.3592 5.5231 5.6241 7.3069 7.3848 8.5560 8.6346 9.8985 9.9541 12.9521 12.9795 13.4463 13.4991 14.3232 14.5111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8384 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4480 -3.4463 -3.4327 -3.4240 -1.3791 -1.3743 -1.3211 -1.2967 -1.2679 -1.2562 1.7763 1.7953 3.8951 3.9714 4.1252 4.3150 4.8497 5.0022 5.2267 5.3716 5.6256 5.6894 6.0875 6.3011 8.0745 8.1627 9.2965 9.3280 12.8555 12.8693 13.8884 13.9413 15.0112 15.1490 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8375 PWs) bands (ev): -37.3962 -37.3961 -36.9491 -36.9491 -3.4482 -3.4438 -3.4353 -3.4294 -1.3796 -1.3769 -1.3155 -1.3063 -1.2772 -1.2585 1.4435 1.4500 3.8471 3.9596 4.0583 4.1753 4.9230 4.9723 5.2698 5.2762 5.5695 5.6373 6.4868 6.5084 9.4493 9.4749 10.0429 10.0739 12.4958 12.5061 13.6651 13.7611 14.3588 14.3653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8359 PWs) bands (ev): -37.3962 -37.3962 -36.9490 -36.9490 -3.4509 -3.4421 -3.4360 -3.4302 -1.3820 -1.3753 -1.3110 -1.3077 -1.2905 -1.2566 1.2723 1.2763 3.8519 3.9592 4.0076 4.0605 4.9380 4.9866 5.2532 5.2797 5.5188 5.6258 7.0275 7.0725 9.1248 9.1578 11.0870 11.1243 12.2523 12.2793 13.7169 13.7450 14.3658 14.4706 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 0.9758 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8365 PWs) bands (ev): -37.3962 -37.3962 -36.9491 -36.9491 -3.4500 -3.4450 -3.4344 -3.4274 -1.3825 -1.3789 -1.3142 -1.3013 -1.2779 -1.2572 1.3516 1.3587 3.8271 3.9076 4.0217 4.1028 4.9109 4.9624 5.3081 5.3592 5.5231 5.6241 7.3069 7.3848 8.5560 8.6346 9.8985 9.9541 12.9521 12.9795 13.4463 13.4991 14.3232 14.5111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4463 -3.4461 -3.4335 -3.4256 -1.3816 -1.3801 -1.3155 -1.2984 -1.2570 -1.2568 1.6547 1.6658 3.7828 3.8648 4.1033 4.2256 4.8749 4.8909 5.4124 5.4730 5.5976 5.6472 6.8062 6.8282 8.4072 8.4507 8.8416 8.8856 12.3131 12.3360 13.0668 13.1002 15.7990 15.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8366 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4472 -3.4432 -3.4355 -3.4211 -1.3827 -1.3734 -1.3228 -1.2889 -1.2603 -1.2476 1.9890 2.0157 3.8119 3.9457 4.1341 4.3906 4.7591 4.8703 5.4622 5.5266 5.6724 5.7632 6.1341 6.3111 7.7120 7.9071 8.2699 8.3886 12.7515 12.8519 13.0758 13.1999 15.8236 15.9512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8370 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4486 -3.4446 -3.4343 -3.4190 -1.3829 -1.3695 -1.3261 -1.2823 -1.2695 -1.2489 2.0431 2.0772 3.9165 4.0323 4.1570 4.4146 4.7123 4.9849 5.2939 5.5381 5.5711 5.7086 5.9852 6.2502 7.3917 7.5748 8.4483 8.5243 12.9402 12.9604 14.1728 14.2369 15.4310 15.6492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8384 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4480 -3.4463 -3.4327 -3.4240 -1.3791 -1.3743 -1.3211 -1.2967 -1.2679 -1.2562 1.7763 1.7953 3.8951 3.9714 4.1252 4.3150 4.8497 5.0022 5.2267 5.3716 5.6256 5.6894 6.0875 6.3011 8.0745 8.1627 9.2965 9.3280 12.8555 12.8693 13.8884 13.9413 15.0112 15.1490 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8371 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4467 -3.4445 -3.4325 -3.4309 -1.3765 -1.3746 -1.3178 -1.3084 -1.2705 -1.2609 1.6368 1.6460 3.9094 3.9104 4.2690 4.3532 4.9083 4.9637 5.1292 5.2306 5.6462 5.6550 5.8261 5.9635 9.0842 9.1118 10.2812 10.2928 12.2880 12.3048 13.7457 13.7938 14.1711 14.2211 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 0.9987 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8384 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4480 -3.4463 -3.4327 -3.4240 -1.3791 -1.3743 -1.3211 -1.2967 -1.2679 -1.2562 1.7763 1.7953 3.8951 3.9714 4.1252 4.3150 4.8497 5.0022 5.2267 5.3716 5.6256 5.6894 6.0875 6.3011 8.0745 8.1627 9.2965 9.3280 12.8555 12.8693 13.8884 13.9413 15.0112 15.1490 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8366 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4472 -3.4432 -3.4355 -3.4211 -1.3827 -1.3734 -1.3228 -1.2889 -1.2603 -1.2476 1.9890 2.0157 3.8119 3.9457 4.1341 4.3906 4.7591 4.8703 5.4622 5.5266 5.6724 5.7632 6.1341 6.3111 7.7120 7.9071 8.2699 8.3886 12.7515 12.8519 13.0758 13.1999 15.8236 15.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8356 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4462 -3.4410 -3.4353 -3.4231 -1.3811 -1.3747 -1.3201 -1.2944 -1.2555 -1.2405 2.1083 2.1303 3.7444 3.8693 4.2503 4.4887 4.6895 4.7438 5.5858 5.6622 5.7804 5.8482 5.9341 6.0050 7.6444 7.7184 8.2745 8.2936 12.1520 12.1823 12.9232 12.9655 17.3096 17.5435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8370 PWs) bands (ev): -37.3960 -37.3960 -36.9491 -36.9491 -3.4481 -3.4456 -3.4320 -3.4230 -1.3790 -1.3739 -1.3219 -1.2933 -1.2679 -1.2498 1.9240 1.9466 3.8512 4.0222 4.1511 4.4116 4.8076 4.9014 5.3926 5.4294 5.6916 5.6972 5.8465 6.1271 7.7546 7.8266 9.0814 9.0900 12.2362 12.2412 14.3459 14.3918 15.6305 15.7206 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 0.9990 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8384 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4480 -3.4463 -3.4327 -3.4240 -1.3791 -1.3743 -1.3211 -1.2967 -1.2679 -1.2562 1.7763 1.7953 3.8951 3.9714 4.1252 4.3150 4.8497 5.0022 5.2267 5.3716 5.6256 5.6894 6.0875 6.3011 8.0745 8.1627 9.2965 9.3280 12.8555 12.8693 13.8884 13.9413 15.0112 15.1490 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8374 PWs) bands (ev): -37.3961 -37.3961 -36.9491 -36.9491 -3.4505 -3.4453 -3.4287 -3.4273 -1.3763 -1.3756 -1.3180 -1.2987 -1.2803 -1.2512 1.7145 1.7302 3.9341 3.9345 4.1273 4.2363 4.9675 4.9687 5.1989 5.3057 5.5857 5.6338 6.3463 6.6332 7.7142 7.8382 9.9253 9.9551 12.2410 12.2514 15.1200 15.1210 15.1931 15.4260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8370 PWs) bands (ev): -37.3960 -37.3960 -36.9492 -36.9491 -3.4486 -3.4446 -3.4343 -3.4190 -1.3829 -1.3695 -1.3261 -1.2823 -1.2695 -1.2489 2.0431 2.0772 3.9165 4.0323 4.1570 4.4146 4.7123 4.9849 5.2939 5.5381 5.5711 5.7086 5.9852 6.2502 7.3917 7.5748 8.4483 8.5243 12.9402 12.9604 14.1729 14.2369 15.4310 15.6492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1751 ev ! total energy = -231.40407175 Ry Harris-Foulkes estimate = -231.40407175 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -48.61727139 Ry hartree contribution = 44.35791499 Ry xc contribution = -71.33056303 Ry ewald contribution = -155.81408502 Ry smearing contrib. (-TS) = -0.00006730 Ry convergence has been achieved in 11 iterations Writing output data file Li2TlAu.save init_run : 7.42s CPU 3.90s WALL ( 1 calls) electrons : 187.39s CPU 97.33s WALL ( 1 calls) Called by init_run: wfcinit : 6.29s CPU 3.28s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 153.35s CPU 79.33s WALL ( 12 calls) sum_band : 31.26s CPU 16.33s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.06s WALL ( 12 calls) newd : 2.54s CPU 1.55s WALL ( 12 calls) mix_rho : 0.14s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.35s WALL ( 1100 calls) cegterg : 147.29s CPU 76.26s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.98s CPU 2.01s WALL ( 528 calls) addusdens : 1.44s CPU 0.95s WALL ( 12 calls) Called by *egterg: h_psi : 111.25s CPU 57.88s WALL ( 2264 calls) s_psi : 4.10s CPU 2.08s WALL ( 2264 calls) g_psi : 0.19s CPU 0.09s WALL ( 1692 calls) cdiaghg : 25.10s CPU 12.82s WALL ( 2176 calls) cegterg:over : 3.91s CPU 2.01s WALL ( 1692 calls) cegterg:upda : 3.52s CPU 1.76s WALL ( 1692 calls) cegterg:last : 1.13s CPU 0.58s WALL ( 528 calls) cdiaghg:chol : 1.51s CPU 0.75s WALL ( 2176 calls) cdiaghg:inve : 0.56s CPU 0.27s WALL ( 2176 calls) cdiaghg:para : 1.38s CPU 0.72s WALL ( 4352 calls) Called by h_psi: h_psi:vloc : 102.39s CPU 53.34s WALL ( 2264 calls) h_psi:vnl : 8.57s CPU 4.39s WALL ( 2264 calls) add_vuspsi : 4.62s CPU 2.38s WALL ( 2264 calls) General routines calbec : 5.23s CPU 2.68s WALL ( 2792 calls) fft : 0.58s CPU 0.28s WALL ( 366 calls) ffts : 0.07s CPU 0.04s WALL ( 96 calls) fftw : 119.43s CPU 62.18s WALL ( 250528 calls) interpolate : 0.16s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 52.11s CPU 27.06s WALL ( 250990 calls) PWSCF : 3m19.83s CPU 1m48.22s WALL This run was terminated on: 6:12:28 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=