Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:49 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 52 14 1497 1497 223 Max 53 53 15 1502 1502 228 Sum 1891 1891 535 53977 53977 8099 bravais-lattice index = 14 lattice parameter (alat) = 8.1390 a.u. unit-cell volume = 381.2434 (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 = 412.0000 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)= 8.139026 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 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Ga 13.00 69.72300 Ga( 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: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 396, 28) NL pseudopotentials 0.25 Mb ( 198, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1498) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 396, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 19.99213, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.4 secs total energy = -197.31534987 Ry Harris-Foulkes estimate = -197.32773203 Ry estimated scf accuracy < 0.03380590 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -197.31849712 Ry Harris-Foulkes estimate = -197.32499895 Ry estimated scf accuracy < 0.01122315 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs total energy = -197.32155890 Ry Harris-Foulkes estimate = -197.32214392 Ry estimated scf accuracy < 0.00140889 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-06, avg # of iterations = 2.5 total cpu time spent up to now is 32.8 secs total energy = -197.32181349 Ry Harris-Foulkes estimate = -197.32181076 Ry estimated scf accuracy < 0.00000342 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs total energy = -197.32181553 Ry Harris-Foulkes estimate = -197.32181537 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -197.32181560 Ry Harris-Foulkes estimate = -197.32181560 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1823 -9.1823 -8.7430 -8.7430 -8.7114 -8.7114 -8.7114 -8.7114 -4.2957 -4.2957 6.1535 6.1535 6.2253 6.2253 6.2253 6.2253 6.4973 6.4973 7.8458 7.8458 7.9651 7.9651 7.9651 7.9651 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 0.9956 0.9956 0.5373 0.5373 0.5373 0.5373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6705 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1814 -9.1812 -9.1812 -8.7416 -8.7416 -8.7124 -8.7124 -8.7100 -8.7091 -4.0950 -4.0950 4.0458 4.0458 5.8097 5.8097 5.8637 5.8653 6.9263 6.9263 8.3245 8.3245 8.3943 8.3952 9.3676 9.3676 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 ( 6730 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1802 -9.1787 -9.1787 -8.7384 -8.7384 -8.7145 -8.7145 -8.7059 -8.7047 -3.5234 -3.5234 1.8591 1.8591 5.3243 5.3243 5.3849 5.3865 6.5313 6.5313 8.5152 8.5152 8.5551 8.5561 11.4607 11.4607 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 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1801 -9.1797 -9.1767 -9.1767 -8.7358 -8.7358 -8.7162 -8.7162 -8.7020 -8.7015 -2.7879 -2.7879 0.2839 0.2839 5.0637 5.0637 5.1284 5.1291 6.2549 6.2549 8.2589 8.2589 8.2814 8.2815 12.3868 12.3868 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 0.1162 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6705 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1814 -9.1812 -9.1812 -8.7416 -8.7416 -8.7124 -8.7124 -8.7100 -8.7091 -4.0950 -4.0950 4.0458 4.0458 5.8097 5.8097 5.8637 5.8653 6.9263 6.9263 8.3245 8.3245 8.3943 8.3952 9.3676 9.3676 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 ( 6711 PWs) bands (ev): -40.9119 -40.9119 -9.1823 -9.1823 -9.1801 -9.1801 -8.7412 -8.7412 -8.7111 -8.7111 -8.7104 -8.7104 -4.0261 -4.0261 4.1486 4.1486 5.1643 5.1643 5.2000 5.2000 7.3477 7.3477 8.4300 8.4300 9.2070 9.2070 9.2645 9.2645 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 ( 6717 PWs) bands (ev): -40.9118 -40.9118 -9.1827 -9.1807 -9.1781 -9.1773 -8.7406 -8.7371 -8.7129 -8.7122 -8.7071 -8.7067 -3.5690 -3.5689 2.4060 2.4144 4.5758 4.6096 4.6710 4.6778 7.5461 7.5539 8.2478 8.2597 9.6798 9.7004 9.7646 9.7690 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 ( 6719 PWs) bands (ev): -40.9117 -40.9117 -9.1824 -9.1797 -9.1766 -9.1739 -8.7399 -8.7322 -8.7150 -8.7136 -8.7032 -8.7032 -2.8332 -2.8324 0.6918 0.6955 3.9793 4.0033 4.5107 4.5122 7.2735 7.2833 8.5141 8.5169 9.3692 9.3697 10.6942 10.7185 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 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1817 -9.1801 -9.1766 -9.1724 -8.7396 -8.7303 -8.7163 -8.7138 -8.7022 -8.7020 -2.4605 -2.4587 0.0660 0.0676 3.6332 3.6536 4.7282 4.7297 7.0934 7.1005 8.7717 8.7738 8.9210 8.9217 12.6021 12.6340 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 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1811 -9.1781 -9.1741 -8.7404 -8.7329 -8.7157 -8.7130 -8.7042 -8.7041 -3.0995 -3.0989 1.2128 1.2187 3.6674 3.6895 5.2600 5.2620 7.2149 7.2202 8.6838 8.6841 9.1690 9.1698 11.1986 11.2260 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 ( 6719 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1812 -9.1799 -9.1780 -8.7413 -8.7379 -8.7138 -8.7122 -8.7078 -8.7073 -3.7665 -3.7664 2.9119 2.9264 4.3037 4.3338 5.8710 5.8735 7.3624 7.3660 8.3178 8.3190 9.0569 9.0886 10.1500 10.1634 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 ( 6730 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1802 -9.1787 -9.1787 -8.7384 -8.7384 -8.7145 -8.7145 -8.7059 -8.7047 -3.5234 -3.5234 1.8591 1.8591 5.3243 5.3243 5.3849 5.3865 6.5313 6.5313 8.5152 8.5152 8.5551 8.5561 11.4606 11.4606 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 ( 6717 PWs) bands (ev): -40.9118 -40.9118 -9.1827 -9.1807 -9.1781 -9.1773 -8.7406 -8.7371 -8.7129 -8.7122 -8.7071 -8.7067 -3.5690 -3.5689 2.4060 2.4144 4.5758 4.6096 4.6710 4.6778 7.5461 7.5539 8.2478 8.2597 9.6798 9.7004 9.7646 9.7690 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 ( 6743 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1756 -9.1756 -8.7381 -8.7381 -8.7101 -8.7101 -8.7070 -8.7070 -3.2259 -3.2259 1.9440 1.9440 4.0493 4.0493 4.0835 4.0835 6.7511 6.7511 7.8284 7.8284 11.1058 11.1059 11.1613 11.1613 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 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1836 -9.1799 -9.1740 -9.1727 -8.7403 -8.7326 -8.7106 -8.7105 -8.7054 -8.7034 -2.5478 -2.5466 0.7083 0.7141 3.2931 3.3170 3.8255 3.8269 6.9271 6.9277 7.9768 7.9902 11.0274 11.0455 11.2860 11.2884 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 ( 6741 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1794 -9.1740 -9.1701 -8.7415 -8.7280 -8.7124 -8.7106 -8.7045 -8.7026 -1.9183 -1.9139 -0.1641 -0.1611 2.5798 2.6047 3.9977 3.9988 6.9430 6.9464 9.7355 9.7441 10.6705 10.6714 11.0196 11.0397 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 ( 6719 PWs) bands (ev): -40.9117 -40.9117 -9.1830 -9.1804 -9.1757 -9.1703 -8.7415 -8.7279 -8.7154 -8.7108 -8.7038 -8.7036 -2.3838 -2.3810 0.4086 0.4152 2.5478 2.5736 4.5467 4.5482 7.1506 7.1534 9.8354 9.8363 10.4887 10.5158 11.1546 11.2157 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 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1811 -9.1781 -9.1741 -8.7404 -8.7329 -8.7157 -8.7130 -8.7042 -8.7041 -3.0995 -3.0989 1.2128 1.2187 3.6674 3.6895 5.2600 5.2620 7.2149 7.2202 8.6838 8.6841 9.1690 9.1698 11.1985 11.2259 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 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1801 -9.1797 -9.1767 -9.1767 -8.7358 -8.7358 -8.7162 -8.7162 -8.7020 -8.7015 -2.7879 -2.7879 0.2839 0.2839 5.0637 5.0637 5.1284 5.1291 6.2549 6.2549 8.2589 8.2589 8.2814 8.2815 12.3868 12.3868 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 0.1162 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6719 PWs) bands (ev): -40.9117 -40.9117 -9.1824 -9.1797 -9.1766 -9.1739 -8.7399 -8.7322 -8.7150 -8.7136 -8.7032 -8.7032 -2.8332 -2.8324 0.6918 0.6955 3.9793 4.0033 4.5107 4.5122 7.2735 7.2833 8.5141 8.5169 9.3692 9.3697 10.6942 10.7185 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 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1836 -9.1799 -9.1740 -9.1727 -8.7403 -8.7326 -8.7106 -8.7105 -8.7054 -8.7034 -2.5478 -2.5466 0.7083 0.7141 3.2931 3.3170 3.8255 3.8269 6.9271 6.9277 7.9768 7.9902 11.0274 11.0455 11.2860 11.2884 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 ( 6738 PWs) bands (ev): -40.9116 -40.9116 -9.1818 -9.1818 -9.1721 -9.1721 -8.7364 -8.7364 -8.7095 -8.7095 -8.7029 -8.7029 -1.9381 -1.9381 -0.1071 -0.1071 3.4533 3.4533 3.4868 3.4868 6.4950 6.4950 6.8881 6.8881 12.9494 12.9494 12.9920 12.9920 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 ( 6746 PWs) bands (ev): -40.9116 -40.9116 -9.1840 -9.1795 -9.1723 -9.1708 -8.7403 -8.7310 -8.7097 -8.7087 -8.7051 -8.7016 -1.3565 -1.3500 -0.7440 -0.7423 2.8553 2.8759 3.5313 3.5324 6.6891 6.6944 7.6573 7.6748 12.4924 12.4939 12.8871 12.9018 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 ( 6741 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1794 -9.1740 -9.1701 -8.7415 -8.7280 -8.7124 -8.7106 -8.7045 -8.7026 -1.9183 -1.9139 -0.1641 -0.1611 2.5798 2.6047 3.9977 3.9988 6.9430 6.9464 9.7355 9.7441 10.6705 10.6714 11.0196 11.0397 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 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1817 -9.1801 -9.1766 -9.1724 -8.7396 -8.7303 -8.7163 -8.7138 -8.7022 -8.7020 -2.4605 -2.4587 0.0660 0.0676 3.6332 3.6536 4.7282 4.7297 7.0934 7.1005 8.7717 8.7738 8.9210 8.9217 12.6021 12.6340 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 ( 6717 PWs) bands (ev): -40.9118 -40.9118 -9.1827 -9.1807 -9.1781 -9.1773 -8.7406 -8.7371 -8.7129 -8.7122 -8.7071 -8.7067 -3.5690 -3.5689 2.4060 2.4144 4.5758 4.6096 4.6710 4.6778 7.5461 7.5539 8.2478 8.2597 9.6798 9.7004 9.7646 9.7690 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 ( 6719 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1812 -9.1799 -9.1780 -8.7413 -8.7379 -8.7138 -8.7122 -8.7078 -8.7073 -3.7665 -3.7664 2.9119 2.9264 4.3037 4.3338 5.8710 5.8735 7.3624 7.3660 8.3178 8.3190 9.0569 9.0886 10.1500 10.1634 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 ( 6733 PWs) bands (ev): -40.9117 -40.9117 -9.1834 -9.1796 -9.1768 -9.1735 -8.7411 -8.7325 -8.7137 -8.7110 -8.7057 -8.7045 -3.0039 -3.0031 1.3685 1.3783 3.3243 3.3527 4.4262 4.4593 7.9449 7.9777 8.2718 8.2747 9.3448 9.3723 11.0210 11.0758 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 ( 6726 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1789 -9.1752 -9.1708 -8.7417 -8.7278 -8.7145 -8.7109 -8.7041 -8.7028 -2.2547 -2.2517 0.1876 0.1921 2.8365 2.8627 3.9843 4.0165 7.8937 7.9214 8.7074 8.7217 10.0996 10.1173 11.2760 11.3228 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 ( 6719 PWs) bands (ev): -40.9117 -40.9117 -9.1824 -9.1797 -9.1766 -9.1739 -8.7399 -8.7322 -8.7150 -8.7136 -8.7032 -8.7032 -2.8332 -2.8324 0.6918 0.6955 3.9793 4.0033 4.5107 4.5122 7.2735 7.2833 8.5141 8.5169 9.3692 9.3697 10.6942 10.7185 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 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1811 -9.1781 -9.1741 -8.7404 -8.7329 -8.7157 -8.7130 -8.7042 -8.7041 -3.0995 -3.0989 1.2128 1.2187 3.6674 3.6895 5.2600 5.2620 7.2149 7.2202 8.6838 8.6841 9.1690 9.1698 11.1984 11.2259 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 ( 6733 PWs) bands (ev): -40.9117 -40.9117 -9.1834 -9.1796 -9.1768 -9.1735 -8.7411 -8.7325 -8.7137 -8.7110 -8.7057 -8.7045 -3.0039 -3.0031 1.3685 1.3783 3.3243 3.3527 4.4262 4.4593 7.9449 7.9777 8.2718 8.2747 9.3448 9.3723 11.0210 11.0758 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 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1836 -9.1799 -9.1740 -9.1727 -8.7403 -8.7326 -8.7106 -8.7105 -8.7054 -8.7034 -2.5478 -2.5466 0.7083 0.7141 3.2931 3.3170 3.8255 3.8269 6.9271 6.9277 7.9768 7.9902 11.0274 11.0455 11.2860 11.2884 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 ( 6746 PWs) bands (ev): -40.9116 -40.9116 -9.1848 -9.1785 -9.1728 -9.1710 -8.7417 -8.7287 -8.7108 -8.7086 -8.7062 -8.7023 -1.8173 -1.8135 -0.1874 -0.1843 2.8802 2.9031 3.2806 3.3179 7.6842 7.7085 7.9122 7.9167 10.6898 10.7152 12.5817 12.6150 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 ( 6729 PWs) bands (ev): -40.9116 -40.9116 -9.1853 -9.1780 -9.1730 -9.1699 -8.7428 -8.7254 -8.7123 -8.7090 -8.7055 -8.7031 -1.5540 -1.5464 -0.4547 -0.4541 2.4573 2.4800 3.3614 3.3926 7.9274 7.9505 9.6710 9.6842 10.2120 10.2197 10.7453 10.7571 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 ( 6726 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1789 -9.1752 -9.1708 -8.7417 -8.7278 -8.7145 -8.7109 -8.7041 -8.7028 -2.2547 -2.2517 0.1876 0.1921 2.8365 2.8627 3.9843 4.0165 7.8937 7.9214 8.7074 8.7217 10.0996 10.1173 11.2760 11.3228 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 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1817 -9.1801 -9.1766 -9.1724 -8.7396 -8.7303 -8.7163 -8.7138 -8.7022 -8.7020 -2.4605 -2.4587 0.0660 0.0676 3.6332 3.6536 4.7282 4.7297 7.0934 7.1005 8.7717 8.7738 8.9210 8.9217 12.6021 12.6340 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 ( 6726 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1789 -9.1752 -9.1708 -8.7417 -8.7278 -8.7145 -8.7109 -8.7041 -8.7028 -2.2547 -2.2517 0.1876 0.1921 2.8365 2.8627 3.9843 4.0165 7.8937 7.9214 8.7074 8.7217 10.0996 10.1173 11.2760 11.3228 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 ( 6746 PWs) bands (ev): -40.9116 -40.9116 -9.1848 -9.1785 -9.1728 -9.1710 -8.7417 -8.7287 -8.7108 -8.7086 -8.7062 -8.7023 -1.8173 -1.8135 -0.1874 -0.1843 2.8802 2.9031 3.2806 3.3179 7.6842 7.7085 7.9122 7.9167 10.6898 10.7152 12.5817 12.6150 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 ( 6746 PWs) bands (ev): -40.9116 -40.9116 -9.1840 -9.1795 -9.1723 -9.1708 -8.7403 -8.7310 -8.7097 -8.7087 -8.7051 -8.7016 -1.3565 -1.3500 -0.7440 -0.7423 2.8553 2.8759 3.5313 3.5324 6.6891 6.6944 7.6573 7.6748 12.4924 12.4939 12.8871 12.9018 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 ( 6741 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1794 -9.1740 -9.1701 -8.7415 -8.7280 -8.7124 -8.7106 -8.7045 -8.7026 -1.9183 -1.9139 -0.1641 -0.1611 2.5798 2.6047 3.9977 3.9988 6.9430 6.9464 9.7355 9.7441 10.6705 10.6714 11.0196 11.0397 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 ( 6726 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1789 -9.1752 -9.1708 -8.7417 -8.7278 -8.7145 -8.7109 -8.7041 -8.7028 -2.2547 -2.2517 0.1876 0.1921 2.8365 2.8627 3.9843 4.0165 7.8937 7.9214 8.7074 8.7217 10.0996 10.1173 11.2760 11.3228 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 ( 6719 PWs) bands (ev): -40.9117 -40.9117 -9.1830 -9.1804 -9.1757 -9.1703 -8.7415 -8.7279 -8.7154 -8.7108 -8.7038 -8.7036 -2.3838 -2.3810 0.4086 0.4152 2.5478 2.5736 4.5467 4.5482 7.1506 7.1534 9.8354 9.8363 10.4887 10.5158 11.1546 11.2157 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 ( 6729 PWs) bands (ev): -40.9116 -40.9116 -9.1853 -9.1780 -9.1730 -9.1699 -8.7428 -8.7254 -8.7123 -8.7090 -8.7055 -8.7031 -1.5540 -1.5464 -0.4547 -0.4541 2.4573 2.4800 3.3614 3.3926 7.9274 7.9505 9.6710 9.6842 10.2120 10.2197 10.7453 10.7571 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 6.2273 ev ! total energy = -197.32181560 Ry Harris-Foulkes estimate = -197.32181560 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.87987877 Ry hartree contribution = 79.97162199 Ry xc contribution = -53.18594277 Ry ewald contribution = -92.22759107 Ry smearing contrib. (-TS) = -0.00002498 Ry convergence has been achieved in 7 iterations Writing output data file LiGaSi.save init_run : 4.76s CPU 2.50s WALL ( 1 calls) electrons : 85.98s CPU 44.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 2.00s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.97s CPU 36.64s WALL ( 8 calls) sum_band : 13.60s CPU 7.04s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.47s CPU 0.79s WALL ( 8 calls) mix_rho : 0.07s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.16s WALL ( 748 calls) cegterg : 68.06s CPU 35.15s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.51s CPU 1.26s WALL ( 352 calls) addusdens : 0.71s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 55.98s CPU 29.06s WALL ( 1291 calls) s_psi : 1.50s CPU 0.75s WALL ( 1291 calls) g_psi : 0.07s CPU 0.04s WALL ( 895 calls) cdiaghg : 9.59s CPU 4.92s WALL ( 1203 calls) cegterg:over : 1.36s CPU 0.68s WALL ( 895 calls) cegterg:upda : 1.37s CPU 0.69s WALL ( 895 calls) cegterg:last : 0.45s CPU 0.23s WALL ( 352 calls) cdiaghg:chol : 0.57s CPU 0.31s WALL ( 1203 calls) cdiaghg:inve : 0.11s CPU 0.05s WALL ( 1203 calls) cdiaghg:para : 0.69s CPU 0.33s WALL ( 2406 calls) Called by h_psi: h_psi:vloc : 52.47s CPU 27.25s WALL ( 1291 calls) h_psi:vnl : 3.40s CPU 1.76s WALL ( 1291 calls) add_vuspsi : 1.86s CPU 0.99s WALL ( 1291 calls) General routines calbec : 2.00s CPU 1.01s WALL ( 1643 calls) fft : 0.16s CPU 0.09s WALL ( 154 calls) fftw : 59.21s CPU 30.81s WALL ( 127764 calls) Parallel routines fft_scatter : 21.32s CPU 10.90s WALL ( 127918 calls) PWSCF : 1m34.55s CPU 0m52.74s WALL This run was terminated on: 4: 0:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=