Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:13:35 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 85 55 15 3141 1621 242 Max 86 56 16 3144 1635 246 Sum 3091 1981 559 113131 58623 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.3675 a.u. unit-cell volume = 414.2626 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 8.367523 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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: /users/gautes/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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 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: 113131 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 58623 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 426, 28) NL pseudopotentials 0.20 Mb ( 213, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3144) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 426, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 19.99130, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.8 secs total energy = -135.72663082 Ry Harris-Foulkes estimate = -135.73514940 Ry estimated scf accuracy < 0.02417142 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -135.72899949 Ry Harris-Foulkes estimate = -135.73077372 Ry estimated scf accuracy < 0.00310511 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.9 total cpu time spent up to now is 29.2 secs total energy = -135.72983399 Ry Harris-Foulkes estimate = -135.73006366 Ry estimated scf accuracy < 0.00064862 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 2.4 total cpu time spent up to now is 35.4 secs total energy = -135.72992178 Ry Harris-Foulkes estimate = -135.73002238 Ry estimated scf accuracy < 0.00023619 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.1 total cpu time spent up to now is 39.8 secs total energy = -135.72996089 Ry Harris-Foulkes estimate = -135.72996069 Ry estimated scf accuracy < 0.00000232 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 47.5 secs total energy = -135.72996576 Ry Harris-Foulkes estimate = -135.72996710 Ry estimated scf accuracy < 0.00000437 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51.9 secs total energy = -135.72996575 Ry Harris-Foulkes estimate = -135.72996606 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 57.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.5163 -39.5163 -4.4370 -4.4370 -2.5944 -2.5944 -2.5944 -2.5944 -1.9306 -1.9306 -1.8955 -1.8955 -1.8955 -1.8955 5.3821 5.3821 5.7945 5.7945 6.1159 6.1159 6.1159 6.1159 11.0531 11.0531 11.1344 11.1344 11.1344 11.1344 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 0.9958 0.9958 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7351 PWs) bands (ev): -39.5162 -39.5162 -4.3122 -4.3122 -2.6009 -2.5955 -2.5894 -2.5894 -1.9250 -1.9250 -1.9073 -1.9073 -1.8953 -1.8886 3.9996 3.9996 5.9056 5.9056 6.1128 6.1148 7.1427 7.1427 10.8164 10.8164 10.9877 11.0049 11.0337 11.0337 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 0.9967 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7324 PWs) bands (ev): -39.5161 -39.5161 -3.9903 -3.9903 -2.6120 -2.6055 -2.5802 -2.5802 -1.9482 -1.9482 -1.8982 -1.8982 -1.8856 -1.8774 2.5059 2.5059 5.9628 5.9628 6.1389 6.1418 7.9932 7.9932 10.0081 10.0081 10.2195 10.2279 10.5850 10.5850 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 0.9779 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7309 PWs) bands (ev): -39.5160 -39.5160 -3.6699 -3.6699 -2.6205 -2.6177 -2.5761 -2.5761 -1.9748 -1.9748 -1.8851 -1.8851 -1.8724 -1.8688 1.5592 1.5592 6.0422 6.0422 6.1980 6.1995 8.3413 8.3413 9.3676 9.3676 9.5661 9.5679 10.2733 10.2733 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 0.3639 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7351 PWs) bands (ev): -39.5162 -39.5162 -4.3122 -4.3122 -2.6009 -2.5955 -2.5894 -2.5894 -1.9250 -1.9250 -1.9073 -1.9073 -1.8953 -1.8886 3.9996 3.9996 5.9056 5.9056 6.1128 6.1148 7.1427 7.1427 10.8164 10.8164 10.9877 11.0049 11.0337 11.0337 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 0.9967 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7347 PWs) bands (ev): -39.5162 -39.5162 -4.2821 -4.2821 -2.5921 -2.5921 -2.5876 -2.5876 -1.9215 -1.9215 -1.9050 -1.9050 -1.8872 -1.8872 4.0731 4.0731 5.5096 5.5096 5.7157 5.7157 7.6634 7.6634 10.3291 10.3291 11.3218 11.3218 11.4346 11.4346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7324 PWs) bands (ev): -39.5161 -39.5161 -4.0610 -4.0606 -2.5931 -2.5884 -2.5653 -2.5636 -1.9200 -1.9177 -1.9008 -1.8982 -1.8686 -1.8643 2.9980 2.9991 5.3548 5.3558 5.6089 5.6135 7.8560 7.8672 9.8925 9.9308 11.1898 11.2109 11.3250 11.3319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7324 PWs) bands (ev): -39.5160 -39.5160 -3.7854 -3.7832 -2.5945 -2.5924 -2.5315 -2.5253 -1.9333 -1.9300 -1.8820 -1.8806 -1.8305 -1.8292 1.9321 1.9326 5.3719 5.3738 5.5025 5.5037 7.8361 7.8403 9.7067 9.7071 10.5543 10.5607 11.4969 11.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7322 PWs) bands (ev): -39.5160 -39.5160 -3.6782 -3.6749 -2.5998 -2.5976 -2.5227 -2.5130 -1.9447 -1.9413 -1.8788 -1.8776 -1.8142 -1.8099 1.6034 1.6045 5.0484 5.0527 5.8038 5.8068 8.2231 8.2420 9.4125 9.4397 9.9899 9.9954 11.6834 11.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7316 PWs) bands (ev): -39.5160 -39.5160 -3.8469 -3.8456 -2.6065 -2.5993 -2.5501 -2.5482 -1.9441 -1.9437 -1.8975 -1.8935 -1.8412 -1.8365 2.1887 2.1911 4.8928 4.8990 6.1994 6.2041 8.8240 8.8566 9.0608 9.0924 9.8818 9.8853 11.6461 11.6578 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 0.3410 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7339 PWs) bands (ev): -39.5161 -39.5161 -4.1333 -4.1331 -2.6048 -2.5971 -2.5781 -2.5780 -1.9277 -1.9273 -1.9157 -1.9114 -1.8763 -1.8709 3.2110 3.2143 5.2248 5.2318 6.3052 6.3091 8.0399 8.0456 10.0673 10.0869 10.3447 10.3672 11.3664 11.3873 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7324 PWs) bands (ev): -39.5161 -39.5161 -3.9903 -3.9903 -2.6120 -2.6055 -2.5802 -2.5802 -1.9482 -1.9482 -1.8982 -1.8982 -1.8856 -1.8774 2.5059 2.5059 5.9628 5.9628 6.1389 6.1418 7.9932 7.9932 10.0081 10.0081 10.2195 10.2279 10.5850 10.5850 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 0.9779 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7324 PWs) bands (ev): -39.5161 -39.5161 -4.0610 -4.0606 -2.5931 -2.5884 -2.5653 -2.5636 -1.9200 -1.9177 -1.9008 -1.8982 -1.8686 -1.8643 2.9980 2.9991 5.3548 5.3558 5.6089 5.6135 7.8560 7.8672 9.8925 9.9308 11.1898 11.2109 11.3250 11.3319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7299 PWs) bands (ev): -39.5160 -39.5160 -4.0158 -4.0158 -2.5797 -2.5797 -2.4953 -2.4953 -1.9059 -1.9059 -1.8564 -1.8564 -1.8064 -1.8064 3.1890 3.1890 4.7691 4.7691 4.9576 4.9576 6.5307 6.5307 11.0640 11.0640 11.5776 11.5776 12.1771 12.1771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7304 PWs) bands (ev): -39.5159 -39.5159 -3.9003 -3.8979 -2.5778 -2.5774 -2.4233 -2.4158 -1.9046 -1.9030 -1.8486 -1.8458 -1.6648 -1.6609 2.5829 2.5838 4.3798 4.3842 4.7313 4.7326 6.1830 6.1834 11.0880 11.0900 11.9701 11.9875 12.2563 12.2741 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 0.6328 0.6256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7301 PWs) bands (ev): -39.5159 -39.5159 -3.7900 -3.7848 -2.5835 -2.5809 -2.4094 -2.3920 -1.9127 -1.9113 -1.8583 -1.8535 -1.6016 -1.5896 2.1117 2.1155 3.7572 3.7651 5.0072 5.0100 6.9192 6.9211 10.9593 10.9638 11.5608 11.5639 12.6160 12.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7310 PWs) bands (ev): -39.5159 -39.5159 -3.7572 -3.7528 -2.5954 -2.5897 -2.4670 -2.4546 -1.9285 -1.9272 -1.8785 -1.8749 -1.7200 -1.7101 2.0733 2.0786 3.8592 3.8695 5.6195 5.6240 7.8841 7.8884 10.0831 10.0876 10.6620 10.6621 12.5717 12.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7316 PWs) bands (ev): -39.5160 -39.5160 -3.8469 -3.8456 -2.6065 -2.5993 -2.5501 -2.5482 -1.9441 -1.9437 -1.8975 -1.8935 -1.8412 -1.8365 2.1887 2.1911 4.8928 4.8990 6.1994 6.2041 8.8240 8.8566 9.0608 9.0924 9.8818 9.8853 11.6461 11.6578 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 0.3410 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7309 PWs) bands (ev): -39.5160 -39.5160 -3.6699 -3.6699 -2.6205 -2.6177 -2.5761 -2.5761 -1.9748 -1.9748 -1.8851 -1.8851 -1.8724 -1.8688 1.5592 1.5592 6.0422 6.0422 6.1980 6.1995 8.3413 8.3413 9.3676 9.3676 9.5661 9.5679 10.2733 10.2733 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 0.3639 0.3395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7324 PWs) bands (ev): -39.5160 -39.5160 -3.7854 -3.7832 -2.5945 -2.5924 -2.5315 -2.5253 -1.9333 -1.9300 -1.8820 -1.8806 -1.8305 -1.8292 1.9321 1.9326 5.3719 5.3738 5.5025 5.5037 7.8361 7.8403 9.7067 9.7071 10.5543 10.5607 11.4969 11.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7304 PWs) bands (ev): -39.5159 -39.5159 -3.9003 -3.8979 -2.5778 -2.5774 -2.4233 -2.4158 -1.9046 -1.9030 -1.8486 -1.8458 -1.6648 -1.6609 2.5829 2.5838 4.3798 4.3842 4.7313 4.7326 6.1830 6.1834 11.0880 11.0900 11.9701 11.9875 12.2563 12.2741 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 0.6328 0.6256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7279 PWs) bands (ev): -39.5159 -39.5159 -3.9400 -3.9400 -2.5714 -2.5714 -2.3469 -2.3469 -1.8977 -1.8977 -1.8208 -1.8208 -1.4450 -1.4450 2.8644 2.8644 4.2588 4.2588 4.4380 4.4380 4.6446 4.6446 10.8020 10.8020 13.3087 13.3087 13.6114 13.6114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7272 PWs) bands (ev): -39.5159 -39.5159 -3.8973 -3.8938 -2.5734 -2.5720 -2.3457 -2.3331 -1.9017 -1.8986 -1.8292 -1.8245 -1.4020 -1.3923 2.9365 2.9557 3.1319 3.1533 4.4524 4.4539 5.6165 5.6171 11.0843 11.0873 12.9160 12.9189 13.1885 13.1931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7301 PWs) bands (ev): -39.5159 -39.5159 -3.7900 -3.7848 -2.5835 -2.5809 -2.4094 -2.3920 -1.9127 -1.9113 -1.8583 -1.8535 -1.6016 -1.5896 2.1117 2.1155 3.7572 3.7651 5.0072 5.0100 6.9192 6.9211 10.9593 10.9638 11.5608 11.5639 12.6160 12.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7322 PWs) bands (ev): -39.5160 -39.5160 -3.6782 -3.6749 -2.5998 -2.5976 -2.5227 -2.5130 -1.9447 -1.9413 -1.8788 -1.8776 -1.8142 -1.8099 1.6034 1.6045 5.0484 5.0527 5.8038 5.8068 8.2231 8.2420 9.4125 9.4397 9.9899 9.9954 11.6834 11.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7324 PWs) bands (ev): -39.5161 -39.5161 -4.0610 -4.0606 -2.5931 -2.5884 -2.5653 -2.5636 -1.9200 -1.9177 -1.9008 -1.8982 -1.8686 -1.8643 2.9980 2.9991 5.3548 5.3558 5.6089 5.6135 7.8560 7.8672 9.8925 9.9308 11.1898 11.2109 11.3250 11.3319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7339 PWs) bands (ev): -39.5161 -39.5161 -4.1333 -4.1331 -2.6048 -2.5971 -2.5781 -2.5780 -1.9277 -1.9273 -1.9157 -1.9114 -1.8763 -1.8709 3.2110 3.2143 5.2248 5.2318 6.3052 6.3091 8.0399 8.0456 10.0673 10.0869 10.3447 10.3672 11.3664 11.3873 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7318 PWs) bands (ev): -39.5160 -39.5160 -3.8974 -3.8954 -2.5904 -2.5843 -2.5057 -2.5014 -1.9165 -1.9076 -1.8883 -1.8826 -1.7978 -1.7941 2.5169 2.5211 4.5114 4.5212 5.4639 5.4687 7.5814 7.5929 9.9650 10.0029 11.4930 11.4976 11.6265 11.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7325 PWs) bands (ev): -39.5159 -39.5159 -3.7685 -3.7634 -2.5906 -2.5844 -2.4481 -2.4342 -1.9191 -1.9102 -1.8749 -1.8707 -1.6903 -1.6819 2.0106 2.0140 4.2351 4.2449 4.9050 4.9116 8.0698 8.0780 9.3835 9.3999 11.7972 11.8287 12.2922 12.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7324 PWs) bands (ev): -39.5160 -39.5160 -3.7854 -3.7832 -2.5945 -2.5924 -2.5315 -2.5253 -1.9333 -1.9300 -1.8820 -1.8806 -1.8305 -1.8292 1.9321 1.9326 5.3719 5.3738 5.5025 5.5037 7.8361 7.8403 9.7067 9.7071 10.5543 10.5607 11.4969 11.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7316 PWs) bands (ev): -39.5160 -39.5160 -3.8469 -3.8456 -2.6065 -2.5993 -2.5501 -2.5482 -1.9441 -1.9437 -1.8975 -1.8935 -1.8412 -1.8365 2.1887 2.1911 4.8928 4.8990 6.1994 6.2041 8.8240 8.8566 9.0608 9.0924 9.8818 9.8853 11.6461 11.6578 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 0.3410 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7318 PWs) bands (ev): -39.5160 -39.5160 -3.8974 -3.8954 -2.5904 -2.5843 -2.5057 -2.5014 -1.9165 -1.9076 -1.8883 -1.8826 -1.7978 -1.7941 2.5169 2.5211 4.5114 4.5212 5.4639 5.4687 7.5814 7.5929 9.9650 10.0029 11.4930 11.4976 11.6265 11.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7304 PWs) bands (ev): -39.5159 -39.5159 -3.9003 -3.8979 -2.5778 -2.5774 -2.4233 -2.4158 -1.9046 -1.9030 -1.8486 -1.8458 -1.6648 -1.6609 2.5829 2.5838 4.3798 4.3842 4.7313 4.7326 6.1830 6.1834 11.0880 11.0900 11.9701 11.9875 12.2563 12.2741 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 0.6328 0.6256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7305 PWs) bands (ev): -39.5159 -39.5159 -3.8613 -3.8565 -2.5775 -2.5754 -2.3749 -2.3599 -1.9032 -1.9002 -1.8460 -1.8425 -1.5013 -1.4898 2.6008 2.6073 3.7192 3.7416 4.0293 4.0482 6.6502 6.6532 11.0569 11.1221 11.5172 11.5963 13.6411 13.6953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7314 PWs) bands (ev): -39.5159 -39.5159 -3.8054 -3.7986 -2.5828 -2.5793 -2.3855 -2.3656 -1.9056 -1.9029 -1.8606 -1.8592 -1.5097 -1.4939 2.4490 2.4568 3.3935 3.4071 4.1558 4.1661 7.7501 7.7509 9.9763 9.9800 12.1975 12.2261 13.0161 13.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7325 PWs) bands (ev): -39.5159 -39.5159 -3.7685 -3.7634 -2.5906 -2.5844 -2.4481 -2.4342 -1.9191 -1.9102 -1.8749 -1.8707 -1.6903 -1.6819 2.0106 2.0140 4.2351 4.2449 4.9050 4.9116 8.0698 8.0780 9.3835 9.3999 11.7972 11.8287 12.2922 12.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7322 PWs) bands (ev): -39.5160 -39.5160 -3.6782 -3.6749 -2.5998 -2.5976 -2.5227 -2.5130 -1.9447 -1.9413 -1.8788 -1.8776 -1.8142 -1.8099 1.6034 1.6045 5.0484 5.0527 5.8038 5.8068 8.2231 8.2420 9.4125 9.4397 9.9899 9.9954 11.6834 11.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7325 PWs) bands (ev): -39.5159 -39.5159 -3.7685 -3.7634 -2.5906 -2.5844 -2.4481 -2.4342 -1.9191 -1.9102 -1.8749 -1.8707 -1.6903 -1.6819 2.0106 2.0140 4.2351 4.2449 4.9050 4.9116 8.0698 8.0780 9.3835 9.3999 11.7972 11.8287 12.2922 12.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7305 PWs) bands (ev): -39.5159 -39.5159 -3.8613 -3.8565 -2.5775 -2.5754 -2.3749 -2.3599 -1.9032 -1.9002 -1.8460 -1.8425 -1.5013 -1.4898 2.6008 2.6073 3.7192 3.7416 4.0293 4.0482 6.6502 6.6532 11.0569 11.1221 11.5172 11.5963 13.6411 13.6953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7272 PWs) bands (ev): -39.5159 -39.5159 -3.8973 -3.8938 -2.5734 -2.5720 -2.3457 -2.3331 -1.9017 -1.8986 -1.8292 -1.8245 -1.4020 -1.3923 2.9365 2.9557 3.1319 3.1533 4.4524 4.4539 5.6165 5.6171 11.0843 11.0873 12.9160 12.9189 13.1885 13.1931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7301 PWs) bands (ev): -39.5159 -39.5159 -3.7900 -3.7848 -2.5835 -2.5809 -2.4094 -2.3920 -1.9127 -1.9113 -1.8583 -1.8535 -1.6016 -1.5896 2.1117 2.1155 3.7572 3.7651 5.0072 5.0100 6.9192 6.9211 10.9593 10.9638 11.5608 11.5639 12.6160 12.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7325 PWs) bands (ev): -39.5159 -39.5159 -3.7685 -3.7634 -2.5906 -2.5844 -2.4481 -2.4342 -1.9191 -1.9102 -1.8749 -1.8707 -1.6903 -1.6819 2.0106 2.0140 4.2351 4.2449 4.9050 4.9116 8.0698 8.0780 9.3835 9.3999 11.7972 11.8287 12.2922 12.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7310 PWs) bands (ev): -39.5159 -39.5159 -3.7572 -3.7528 -2.5954 -2.5897 -2.4670 -2.4546 -1.9285 -1.9272 -1.8785 -1.8749 -1.7200 -1.7101 2.0733 2.0786 3.8592 3.8695 5.6195 5.6240 7.8841 7.8884 10.0831 10.0876 10.6620 10.6621 12.5716 12.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7314 PWs) bands (ev): -39.5159 -39.5159 -3.8054 -3.7986 -2.5828 -2.5793 -2.3855 -2.3656 -1.9056 -1.9029 -1.8606 -1.8592 -1.5097 -1.4939 2.4490 2.4568 3.3935 3.4071 4.1558 4.1661 7.7501 7.7509 9.9763 9.9800 12.1975 12.2261 13.0161 13.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1904 ev ! total energy = -135.72996594 Ry Harris-Foulkes estimate = -135.72996595 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.24164075 Ry hartree contribution = 33.40344694 Ry xc contribution = -37.96258580 Ry ewald contribution = -86.92897125 Ry smearing contrib. (-TS) = -0.00021508 Ry convergence has been achieved in 8 iterations Writing output data file LiCdAs.save init_run : 4.79s CPU 2.55s WALL ( 1 calls) electrons : 102.37s CPU 53.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 2.00s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 84.00s CPU 43.34s WALL ( 9 calls) sum_band : 16.60s CPU 8.71s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.15s CPU 0.08s WALL ( 9 calls) newd : 1.46s CPU 0.95s WALL ( 9 calls) mix_rho : 0.08s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.17s WALL ( 836 calls) cegterg : 81.58s CPU 42.10s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.54s CPU 0.79s WALL ( 396 calls) addusdens : 1.09s CPU 0.73s WALL ( 9 calls) Called by *egterg: h_psi : 65.48s CPU 33.96s WALL ( 1523 calls) s_psi : 1.31s CPU 0.63s WALL ( 1523 calls) g_psi : 0.12s CPU 0.05s WALL ( 1083 calls) cdiaghg : 12.55s CPU 6.38s WALL ( 1435 calls) cegterg:over : 1.75s CPU 0.89s WALL ( 1083 calls) cegterg:upda : 1.85s CPU 0.92s WALL ( 1083 calls) cegterg:last : 0.57s CPU 0.28s WALL ( 397 calls) cdiaghg:chol : 0.83s CPU 0.42s WALL ( 1435 calls) cdiaghg:inve : 0.27s CPU 0.10s WALL ( 1435 calls) cdiaghg:para : 0.86s CPU 0.43s WALL ( 2870 calls) Called by h_psi: h_psi:vloc : 62.43s CPU 32.34s WALL ( 1523 calls) h_psi:vnl : 2.94s CPU 1.56s WALL ( 1523 calls) add_vuspsi : 1.55s CPU 0.81s WALL ( 1523 calls) General routines calbec : 1.77s CPU 0.96s WALL ( 1919 calls) fft : 0.50s CPU 0.26s WALL ( 273 calls) ffts : 0.05s CPU 0.04s WALL ( 72 calls) fftw : 71.17s CPU 36.84s WALL ( 144108 calls) interpolate : 0.13s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 24.82s CPU 12.83s WALL ( 144453 calls) PWSCF : 1m50.70s CPU 1m 0.30s WALL This run was terminated on: 21:14:35 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=