Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:38 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 3147 1617 242 Max 86 56 16 3151 1636 246 Sum 3091 1981 559 113395 58623 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.3689 a.u. unit-cell volume = 414.4611 (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)= 8.368859 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: 113395 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 ( 3151) G-vector shells 0.01 Mb ( 687) 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 = 2.42E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.8 secs total energy = -135.77905689 Ry Harris-Foulkes estimate = -135.80035490 Ry estimated scf accuracy < 0.04611558 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.1 secs total energy = -135.78741293 Ry Harris-Foulkes estimate = -135.79051453 Ry estimated scf accuracy < 0.00566752 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28.4 secs total energy = -135.78915530 Ry Harris-Foulkes estimate = -135.78915865 Ry estimated scf accuracy < 0.00026662 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.5 total cpu time spent up to now is 34.3 secs total energy = -135.78918296 Ry Harris-Foulkes estimate = -135.78920148 Ry estimated scf accuracy < 0.00003661 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.9 total cpu time spent up to now is 40.3 secs total energy = -135.78919580 Ry Harris-Foulkes estimate = -135.78919785 Ry estimated scf accuracy < 0.00000565 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.5 total cpu time spent up to now is 46.1 secs total energy = -135.78919709 Ry Harris-Foulkes estimate = -135.78919703 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8273 -39.8273 -4.7296 -4.7296 -2.4655 -2.4655 -2.4655 -2.4655 -1.8877 -1.8877 -1.7227 -1.7227 -1.7227 -1.7227 6.4383 6.4383 6.6207 6.6207 6.7061 6.7061 6.7061 6.7061 9.6306 9.6306 9.9043 9.9043 9.9043 9.9043 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 0.9981 0.9981 0.5009 0.5009 0.5009 0.5009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7351 PWs) bands (ev): -39.8272 -39.8272 -4.6429 -4.6429 -2.4726 -2.4511 -2.4251 -2.4251 -1.8601 -1.8601 -1.7256 -1.7200 -1.7200 -1.6981 4.8213 4.8213 6.2813 6.2813 6.4489 6.4686 7.6620 7.6620 10.0741 10.0741 10.2820 10.2842 10.4252 10.4252 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 0.0000 0.3499 ( 7324 PWs) bands (ev): -39.8271 -39.8271 -4.4518 -4.4518 -2.4697 -2.4433 -2.3039 -2.3039 -1.8229 -1.8229 -1.7007 -1.6665 -1.6279 -1.6279 3.0106 3.0106 5.8623 5.8623 6.0285 6.0504 7.8599 7.8599 10.5102 10.5102 10.6666 10.6712 11.6909 11.6909 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 0.0000 0.5249 ( 7309 PWs) bands (ev): -39.8270 -39.8270 -4.3082 -4.3082 -2.4605 -2.4490 -2.1850 -2.1850 -1.8262 -1.8262 -1.6647 -1.6496 -1.3631 -1.3631 1.7351 1.7351 5.5985 5.5985 5.7720 5.7813 7.8426 7.8426 10.4467 10.4467 10.5607 10.5609 12.6176 12.6176 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 0.1650-0.0583 ( 7351 PWs) bands (ev): -39.8272 -39.8272 -4.6429 -4.6429 -2.4726 -2.4511 -2.4251 -2.4251 -1.8601 -1.8601 -1.7256 -1.7200 -1.7200 -1.6981 4.8213 4.8213 6.2813 6.2813 6.4489 6.4686 7.6620 7.6620 10.0741 10.0741 10.2820 10.2842 10.4252 10.4252 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 0.1166 ( 7347 PWs) bands (ev): -39.8272 -39.8272 -4.6142 -4.6142 -2.4542 -2.4542 -2.4183 -2.4183 -1.8486 -1.8486 -1.7341 -1.7341 -1.6951 -1.6951 4.8698 4.8698 5.8707 5.8707 5.9763 5.9763 8.2799 8.2799 9.6026 9.6026 10.6581 10.6581 10.7668 10.7668 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): -39.8271 -39.8271 -4.4615 -4.4552 -2.4558 -2.4255 -2.3686 -2.2959 -1.8090 -1.8007 -1.7268 -1.7075 -1.6363 -1.6338 3.5042 3.5098 5.4036 5.4099 5.5149 5.5433 8.6280 8.6472 9.8493 9.8816 11.1386 11.1501 11.3334 11.3376 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): -39.8270 -39.8270 -4.3104 -4.2941 -2.4487 -2.4239 -2.2805 -2.1421 -1.8021 -1.8005 -1.6729 -1.6722 -1.4552 -1.3686 2.1256 2.1453 4.9751 4.9847 5.2699 5.2730 8.6033 8.6107 10.2849 10.3156 11.2926 11.2941 11.8934 11.9696 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 ( 7332 PWs) bands (ev): -39.8270 -39.8270 -4.2682 -4.2472 -2.4381 -2.4348 -2.2504 -2.0986 -1.8059 -1.8041 -1.6610 -1.6550 -1.3228 -1.2074 1.6631 1.6901 4.6726 4.6753 5.4097 5.4204 8.5648 8.5765 10.3919 10.4125 11.0947 11.0975 13.0790 13.1327 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): -39.8270 -39.8270 -4.3569 -4.3413 -2.4476 -2.4314 -2.3126 -2.1809 -1.8092 -1.7964 -1.6831 -1.6719 -1.5623 -1.4506 2.5139 2.5380 4.7114 4.7177 5.8311 5.8507 8.5565 8.5786 10.6329 10.6478 11.0351 11.0398 11.8407 11.8919 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 0.1650-0.2333 ( 7351 PWs) bands (ev): -39.8271 -39.8271 -4.5245 -4.5186 -2.4614 -2.4382 -2.3963 -2.3328 -1.8335 -1.8112 -1.7159 -1.7091 -1.7059 -1.6461 3.8751 3.8855 5.2956 5.3023 6.2986 6.3199 8.2840 8.3093 10.4443 10.5038 10.6424 10.6895 10.8797 10.9499 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 0.3299-0.1166 ( 7324 PWs) bands (ev): -39.8271 -39.8271 -4.4518 -4.4518 -2.4697 -2.4433 -2.3039 -2.3039 -1.8229 -1.8229 -1.7007 -1.6665 -1.6279 -1.6279 3.0106 3.0106 5.8623 5.8623 6.0285 6.0504 7.8599 7.8599 10.5102 10.5102 10.6666 10.6712 11.6909 11.6909 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 0.0583 ( 7324 PWs) bands (ev): -39.8271 -39.8271 -4.4615 -4.4552 -2.4558 -2.4255 -2.3686 -2.2959 -1.8090 -1.8007 -1.7268 -1.7075 -1.6363 -1.6338 3.5042 3.5098 5.4036 5.4099 5.5149 5.5433 8.6280 8.6472 9.8493 9.8816 11.1386 11.1501 11.3334 11.3376 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): -39.8270 -39.8270 -4.3620 -4.3620 -2.4240 -2.4240 -2.2842 -2.2842 -1.7710 -1.7710 -1.7111 -1.7111 -1.5805 -1.5805 3.2947 3.2947 4.8610 4.8610 4.9189 4.9189 8.7055 8.7055 8.9443 8.9443 12.3562 12.3562 12.4796 12.4796 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): -39.8270 -39.8270 -4.2521 -4.2348 -2.4243 -2.3902 -2.2829 -2.1279 -1.7733 -1.7345 -1.7144 -1.6596 -1.4238 -1.3442 2.4205 2.4463 4.2757 4.2828 4.6327 4.6348 8.5263 8.5547 9.4373 9.4638 12.3482 12.3933 12.8931 12.9076 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 0.3299-0.6415 ( 7301 PWs) bands (ev): -39.8270 -39.8270 -4.2073 -4.1752 -2.4189 -2.3718 -2.3017 -2.0576 -1.7775 -1.7489 -1.6775 -1.6479 -1.2418 -1.0908 1.8706 1.9314 3.6683 3.6796 4.7735 4.7824 8.6167 8.6239 10.7524 10.8231 12.3580 12.4660 12.7150 12.7328 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): -39.8270 -39.8270 -4.2506 -4.2196 -2.4184 -2.3979 -2.3160 -2.0837 -1.7804 -1.7754 -1.6664 -1.6607 -1.3636 -1.1900 2.0835 2.1477 3.6727 3.6967 5.2607 5.2773 8.8141 8.8283 11.1301 11.2229 12.1302 12.2604 12.3872 12.3936 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): -39.8270 -39.8270 -4.3569 -4.3413 -2.4476 -2.4314 -2.3126 -2.1809 -1.8092 -1.7964 -1.6831 -1.6719 -1.5623 -1.4506 2.5139 2.5380 4.7114 4.7177 5.8311 5.8507 8.5565 8.5786 10.6329 10.6478 11.0351 11.0399 11.8407 11.8919 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 ( 7309 PWs) bands (ev): -39.8270 -39.8270 -4.3082 -4.3082 -2.4605 -2.4490 -2.1850 -2.1850 -1.8262 -1.8262 -1.6647 -1.6496 -1.3631 -1.3631 1.7351 1.7351 5.5985 5.5985 5.7720 5.7813 7.8426 7.8426 10.4467 10.4467 10.5607 10.5609 12.6176 12.6176 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 0.4949-0.0000 ( 7324 PWs) bands (ev): -39.8270 -39.8270 -4.3104 -4.2941 -2.4487 -2.4239 -2.2805 -2.1421 -1.8021 -1.8005 -1.6729 -1.6722 -1.4552 -1.3686 2.1256 2.1453 4.9751 4.9847 5.2699 5.2730 8.6033 8.6107 10.2849 10.3156 11.2926 11.2941 11.8934 11.9696 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): -39.8270 -39.8270 -4.2521 -4.2348 -2.4243 -2.3902 -2.2829 -2.1279 -1.7733 -1.7345 -1.7144 -1.6596 -1.4238 -1.3442 2.4205 2.4463 4.2757 4.2828 4.6327 4.6348 8.5263 8.5547 9.4373 9.4638 12.3482 12.3933 12.8931 12.9076 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 ( 7295 PWs) bands (ev): -39.8270 -39.8270 -4.1790 -4.1790 -2.4035 -2.4035 -2.1562 -2.1562 -1.7537 -1.7537 -1.6509 -1.6509 -1.2712 -1.2712 2.1217 2.1217 4.2389 4.2389 4.2847 4.2847 7.8982 7.8982 8.8807 8.8807 14.3296 14.3296 14.4876 14.4876 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 0.4949-0.6999 ( 7272 PWs) bands (ev): -39.8269 -39.8269 -4.1687 -4.1457 -2.4102 -2.3774 -2.2378 -2.0660 -1.7652 -1.7246 -1.6786 -1.6324 -1.2023 -1.1027 1.9152 1.9579 3.7811 3.7827 4.3198 4.3218 8.1758 8.2086 9.3724 9.3975 14.0906 14.1134 14.4014 14.4450 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 0.4949-0.5249 ( 7301 PWs) bands (ev): -39.8270 -39.8270 -4.2073 -4.1752 -2.4189 -2.3718 -2.3017 -2.0576 -1.7775 -1.7489 -1.6775 -1.6479 -1.2418 -1.0908 1.8706 1.9314 3.6683 3.6796 4.7735 4.7824 8.6167 8.6239 10.7524 10.8231 12.3580 12.4660 12.7150 12.7328 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 ( 7332 PWs) bands (ev): -39.8270 -39.8270 -4.2682 -4.2472 -2.4381 -2.4348 -2.2504 -2.0986 -1.8059 -1.8041 -1.6610 -1.6550 -1.3228 -1.2074 1.6631 1.6901 4.6726 4.6753 5.4097 5.4204 8.5648 8.5765 10.3919 10.4125 11.0947 11.0975 13.0790 13.1327 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): -39.8271 -39.8271 -4.4615 -4.4552 -2.4558 -2.4255 -2.3686 -2.2959 -1.8090 -1.8007 -1.7268 -1.7075 -1.6363 -1.6338 3.5042 3.5098 5.4036 5.4099 5.5149 5.5433 8.6280 8.6472 9.8493 9.8816 11.1386 11.1501 11.3334 11.3376 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 ( 7351 PWs) bands (ev): -39.8271 -39.8271 -4.5245 -4.5186 -2.4614 -2.4382 -2.3963 -2.3328 -1.8335 -1.8112 -1.7159 -1.7091 -1.7059 -1.6461 3.8751 3.8855 5.2956 5.3023 6.2986 6.3199 8.2840 8.3093 10.4443 10.5038 10.6424 10.6895 10.8797 10.9499 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 0.3499 ( 7318 PWs) bands (ev): -39.8270 -39.8270 -4.3309 -4.3132 -2.4344 -2.4072 -2.3327 -2.1706 -1.7809 -1.7750 -1.7102 -1.6774 -1.5475 -1.4452 2.7432 2.7739 4.3690 4.3955 5.2495 5.2731 9.1440 9.1701 9.8302 9.8647 10.9997 11.1169 12.4163 12.5263 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): -39.8270 -39.8270 -4.2365 -4.2062 -2.4176 -2.3986 -2.3010 -2.0745 -1.7820 -1.7658 -1.6734 -1.6588 -1.3164 -1.1660 1.9519 2.0022 3.9390 3.9636 4.8466 4.8596 9.2823 9.3041 10.2261 10.2882 11.5671 11.6640 12.7638 12.8721 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): -39.8270 -39.8270 -4.3104 -4.2941 -2.4487 -2.4239 -2.2805 -2.1421 -1.8021 -1.8005 -1.6729 -1.6722 -1.4552 -1.3686 2.1256 2.1453 4.9751 4.9847 5.2699 5.2730 8.6033 8.6107 10.2849 10.3156 11.2926 11.2941 11.8935 11.9696 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): -39.8270 -39.8270 -4.3569 -4.3413 -2.4476 -2.4314 -2.3126 -2.1809 -1.8092 -1.7964 -1.6831 -1.6719 -1.5623 -1.4506 2.5139 2.5380 4.7114 4.7177 5.8311 5.8507 8.5565 8.5786 10.6329 10.6478 11.0351 11.0399 11.8407 11.8919 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 0.1166 ( 7318 PWs) bands (ev): -39.8270 -39.8270 -4.3309 -4.3132 -2.4344 -2.4072 -2.3327 -2.1706 -1.7809 -1.7750 -1.7102 -1.6774 -1.5475 -1.4452 2.7432 2.7739 4.3690 4.3955 5.2495 5.2731 9.1440 9.1701 9.8302 9.8647 10.9997 11.1169 12.4163 12.5263 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): -39.8270 -39.8270 -4.2521 -4.2348 -2.4243 -2.3902 -2.2829 -2.1279 -1.7733 -1.7345 -1.7144 -1.6596 -1.4238 -1.3442 2.4205 2.4463 4.2757 4.2828 4.6327 4.6348 8.5263 8.5547 9.4373 9.4638 12.3482 12.3933 12.8931 12.9076 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 0.4124-0.7582 ( 7305 PWs) bands (ev): -39.8270 -39.8270 -4.1913 -4.1622 -2.4069 -2.3757 -2.2837 -2.0612 -1.7684 -1.7094 -1.7076 -1.6423 -1.2486 -1.1241 2.0301 2.0797 3.8368 3.8945 4.1669 4.2058 8.9449 9.0013 9.5755 9.6291 12.1706 12.2728 14.1200 14.1994 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): -39.8270 -39.8270 -4.1867 -4.1492 -2.3982 -2.3588 -2.3254 -2.0407 -1.7714 -1.7290 -1.6770 -1.6513 -1.1802 -1.0235 1.9176 1.9914 3.4854 3.5210 4.2742 4.2864 9.4104 9.4176 10.7324 10.8075 11.4193 11.5061 12.9398 12.9846 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): -39.8270 -39.8270 -4.2365 -4.2062 -2.4176 -2.3986 -2.3010 -2.0745 -1.7820 -1.7658 -1.6734 -1.6588 -1.3164 -1.1660 1.9519 2.0022 3.9390 3.9636 4.8466 4.8596 9.2823 9.3041 10.2261 10.2882 11.5671 11.6640 12.7639 12.8721 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 ( 7332 PWs) bands (ev): -39.8270 -39.8270 -4.2682 -4.2472 -2.4381 -2.4348 -2.2504 -2.0986 -1.8059 -1.8041 -1.6610 -1.6550 -1.3228 -1.2074 1.6631 1.6901 4.6726 4.6753 5.4097 5.4204 8.5648 8.5765 10.3919 10.4125 11.0947 11.0975 13.0790 13.1327 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): -39.8270 -39.8270 -4.2365 -4.2062 -2.4176 -2.3986 -2.3010 -2.0745 -1.7820 -1.7658 -1.6734 -1.6588 -1.3164 -1.1660 1.9519 2.0022 3.9390 3.9636 4.8466 4.8596 9.2823 9.3041 10.2261 10.2882 11.5671 11.6640 12.7638 12.8720 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): -39.8270 -39.8270 -4.1913 -4.1622 -2.4069 -2.3757 -2.2837 -2.0612 -1.7684 -1.7094 -1.7076 -1.6423 -1.2486 -1.1241 2.0301 2.0797 3.8368 3.8945 4.1669 4.2058 8.9449 9.0013 9.5755 9.6291 12.1706 12.2728 14.1201 14.1994 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): -39.8269 -39.8269 -4.1687 -4.1457 -2.4102 -2.3774 -2.2378 -2.0660 -1.7652 -1.7246 -1.6786 -1.6324 -1.2023 -1.1027 1.9152 1.9579 3.7811 3.7827 4.3198 4.3218 8.1758 8.2086 9.3724 9.3975 14.0906 14.1134 14.4013 14.4450 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 0.0583 ( 7301 PWs) bands (ev): -39.8270 -39.8270 -4.2073 -4.1752 -2.4189 -2.3718 -2.3017 -2.0576 -1.7775 -1.7489 -1.6775 -1.6479 -1.2418 -1.0908 1.8706 1.9314 3.6683 3.6796 4.7735 4.7824 8.6167 8.6239 10.7524 10.8231 12.3580 12.4660 12.7150 12.7328 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): -39.8270 -39.8270 -4.2365 -4.2062 -2.4176 -2.3986 -2.3010 -2.0745 -1.7820 -1.7658 -1.6734 -1.6588 -1.3164 -1.1660 1.9519 2.0022 3.9390 3.9636 4.8466 4.8596 9.2823 9.3041 10.2261 10.2882 11.5671 11.6640 12.7638 12.8720 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): -39.8270 -39.8270 -4.2506 -4.2196 -2.4184 -2.3979 -2.3160 -2.0837 -1.7804 -1.7754 -1.6664 -1.6607 -1.3636 -1.1900 2.0835 2.1477 3.6727 3.6967 5.2607 5.2773 8.8141 8.8283 11.1301 11.2229 12.1302 12.2604 12.3872 12.3936 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): -39.8270 -39.8270 -4.1867 -4.1492 -2.3982 -2.3588 -2.3254 -2.0407 -1.7714 -1.7290 -1.6770 -1.6513 -1.1802 -1.0235 1.9176 1.9914 3.4854 3.5210 4.2742 4.2864 9.4104 9.4176 10.7324 10.8075 11.4193 11.5061 12.9398 12.9846 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 6.7062 ev ! total energy = -135.78919715 Ry Harris-Foulkes estimate = -135.78919715 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.66975402 Ry hartree contribution = 34.72157801 Ry xc contribution = -38.09312375 Ry ewald contribution = -85.74788922 Ry smearing contrib. (-TS) = -0.00000816 Ry convergence has been achieved in 7 iterations Writing output data file LiCdAs.save init_run : 4.86s CPU 2.59s WALL ( 1 calls) electrons : 92.72s CPU 48.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 2.02s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 76.47s CPU 39.51s WALL ( 8 calls) sum_band : 14.73s CPU 7.76s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.06s WALL ( 8 calls) newd : 1.33s CPU 0.86s WALL ( 8 calls) mix_rho : 0.08s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.15s WALL ( 748 calls) cegterg : 74.33s CPU 38.42s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.46s CPU 0.70s WALL ( 352 calls) addusdens : 0.96s CPU 0.64s WALL ( 8 calls) Called by *egterg: h_psi : 58.61s CPU 30.53s WALL ( 1541 calls) s_psi : 1.18s CPU 0.59s WALL ( 1541 calls) g_psi : 0.08s CPU 0.05s WALL ( 1145 calls) cdiaghg : 12.65s CPU 6.38s WALL ( 1453 calls) cegterg:over : 1.58s CPU 0.82s WALL ( 1145 calls) cegterg:upda : 1.78s CPU 0.92s WALL ( 1145 calls) cegterg:last : 0.46s CPU 0.25s WALL ( 352 calls) cdiaghg:chol : 0.83s CPU 0.39s WALL ( 1453 calls) cdiaghg:inve : 0.14s CPU 0.07s WALL ( 1453 calls) cdiaghg:para : 0.80s CPU 0.43s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 55.71s CPU 29.05s WALL ( 1541 calls) h_psi:vnl : 2.81s CPU 1.43s WALL ( 1541 calls) add_vuspsi : 1.53s CPU 0.75s WALL ( 1541 calls) General routines calbec : 1.64s CPU 0.87s WALL ( 1893 calls) fft : 0.34s CPU 0.18s WALL ( 242 calls) ffts : 0.06s CPU 0.03s WALL ( 64 calls) fftw : 63.22s CPU 33.00s WALL ( 132032 calls) interpolate : 0.12s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 31.98s CPU 16.53s WALL ( 132338 calls) PWSCF : 1m41.03s CPU 0m55.34s WALL This run was terminated on: 6:11:33 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=