Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:18 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 50 50 14 1435 1435 216 Max 51 51 15 1440 1440 220 Sum 1813 1813 517 51733 51733 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.0455 a.u. unit-cell volume = 368.2497 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 8.045489 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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: 51733 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 376, 26) NL pseudopotentials 0.18 Mb ( 188, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1440) G-vector shells 0.00 Mb ( 397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 376, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 17.99431, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 3.6 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 = 6.92E-04, avg # of iterations = 1.3 total cpu time spent up to now is 13.3 secs total energy = -155.67247476 Ry Harris-Foulkes estimate = -155.74868564 Ry estimated scf accuracy < 0.12517690 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.9 secs total energy = -155.69840109 Ry Harris-Foulkes estimate = -155.72415588 Ry estimated scf accuracy < 0.04945661 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.3 secs total energy = -155.70876871 Ry Harris-Foulkes estimate = -155.70911201 Ry estimated scf accuracy < 0.00115048 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-06, avg # of iterations = 3.2 total cpu time spent up to now is 27.6 secs total energy = -155.70898893 Ry Harris-Foulkes estimate = -155.70899056 Ry estimated scf accuracy < 0.00001349 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.7 total cpu time spent up to now is 32.3 secs total energy = -155.70899383 Ry Harris-Foulkes estimate = -155.70899322 Ry estimated scf accuracy < 0.00000082 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.3 total cpu time spent up to now is 36.9 secs total energy = -155.70899396 Ry Harris-Foulkes estimate = -155.70899395 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-11, avg # of iterations = 3.3 total cpu time spent up to now is 42.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -71.6491 -71.6491 -40.8419 -40.8419 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -5.2355 -5.2355 4.6275 4.6275 4.6816 4.6816 4.6816 4.6816 5.8568 5.8568 8.7861 8.7861 8.7879 8.7879 8.7879 8.7879 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 0.7018 0.7018 0.0423 0.0423 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6492 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -5.0965 -5.0965 3.2734 3.2734 4.5110 4.5110 4.5452 4.5452 6.7592 6.7592 8.9679 8.9679 8.9723 8.9724 9.3107 9.3107 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 0.9999 0.9999 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6489 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3138 -38.3138 -4.7324 -4.7324 1.6023 1.6023 4.2671 4.2671 4.2992 4.2992 7.3137 7.3137 8.6683 8.6683 8.6771 8.6772 10.0531 10.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6493 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6025 -38.3139 -38.3139 -38.3138 -38.3138 -4.3593 -4.3593 0.5262 0.5262 4.1116 4.1116 4.1425 4.1425 7.5149 7.5149 8.2223 8.2223 8.2318 8.2318 10.1394 10.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6492 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -5.0965 -5.0965 3.2734 3.2734 4.5110 4.5110 4.5452 4.5452 6.7592 6.7592 8.9679 8.9679 8.9723 8.9724 9.3107 9.3107 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 0.9999 0.9999 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6471 PWs) bands (ev): -71.6491 -71.6491 -40.8419 -40.8419 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -5.0514 -5.0514 3.4088 3.4088 4.1535 4.1535 4.1844 4.1844 7.0217 7.0217 8.6934 8.6934 9.5505 9.5505 9.5573 9.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6479 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.7640 -4.7640 2.1232 2.1241 3.8347 3.8349 3.9642 3.9659 7.0979 7.1008 8.8742 8.8745 9.2950 9.2993 9.7453 9.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6504 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.3821 -4.3821 0.9306 0.9313 3.6141 3.6159 3.7339 3.7340 7.1156 7.1161 8.6606 8.6644 9.1402 9.1403 10.3453 10.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6483 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3141 -38.3139 -38.3138 -38.3137 -4.2369 -4.2369 0.5642 0.5649 3.3192 3.3209 3.8949 3.8949 7.3890 7.3900 8.4990 8.5046 8.6929 8.6931 11.0187 11.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6501 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.5036 -4.5036 1.2303 1.2314 3.2913 3.2936 4.2456 4.2457 7.9205 7.9230 8.3054 8.3134 8.6461 8.6462 10.4981 10.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6479 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3138 -38.3137 -38.3137 -4.8819 -4.8819 2.4116 2.4130 3.7137 3.7164 4.5635 4.5635 7.4746 7.4774 8.8245 8.8246 8.9535 8.9592 9.7108 9.7224 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6489 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3138 -38.3138 -4.7324 -4.7324 1.6023 1.6023 4.2671 4.2671 4.2992 4.2992 7.3137 7.3137 8.6683 8.6683 8.6771 8.6772 10.0531 10.0531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6479 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.7640 -4.7640 2.1232 2.1241 3.8347 3.8349 3.9642 3.9659 7.0979 7.1008 8.8742 8.8745 9.2950 9.2993 9.7453 9.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6446 PWs) bands (ev): -71.6491 -71.6491 -40.8419 -40.8419 -38.6025 -38.6025 -38.3139 -38.3139 -38.3138 -38.3138 -4.5829 -4.5829 2.1685 2.1685 3.3812 3.3812 3.4079 3.4079 5.9484 5.9484 8.5486 8.5486 10.6394 10.6394 11.0055 11.0056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6026 -38.6024 -38.3141 -38.3140 -38.3139 -38.3137 -4.2845 -4.2845 1.5017 1.5032 2.8711 2.8732 3.2148 3.2148 5.7486 5.7489 8.8103 8.8105 10.7448 10.7452 10.8648 10.8651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.0951 -4.0951 1.0852 1.0877 2.2525 2.2558 3.3570 3.3570 6.2836 6.2838 9.7845 9.7888 10.1203 10.1204 10.8180 10.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6513 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.2094 -4.2094 1.0820 1.0846 2.3216 2.3252 3.7750 3.7751 7.0692 7.0694 9.3759 9.3771 9.4050 9.4100 11.2090 11.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6501 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.5036 -4.5036 1.2303 1.2314 3.2913 3.2936 4.2456 4.2457 7.9205 7.9230 8.3054 8.3134 8.6461 8.6462 10.4981 10.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6493 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6025 -38.3139 -38.3139 -38.3138 -38.3138 -4.3593 -4.3593 0.5262 0.5262 4.1116 4.1116 4.1425 4.1425 7.5149 7.5149 8.2223 8.2223 8.2318 8.2318 10.1394 10.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6504 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.3821 -4.3821 0.9306 0.9313 3.6141 3.6159 3.7339 3.7340 7.1156 7.1161 8.6606 8.6644 9.1402 9.1403 10.3453 10.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6026 -38.6024 -38.3141 -38.3140 -38.3139 -38.3137 -4.2845 -4.2845 1.5017 1.5032 2.8711 2.8732 3.2148 3.2148 5.7486 5.7489 8.8103 8.8105 10.7448 10.7452 10.8648 10.8651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6486 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6025 -38.6025 -38.3140 -38.3140 -38.3138 -38.3138 -4.1283 -4.1283 1.4843 1.4843 2.9200 2.9200 2.9452 2.9452 4.6460 4.6460 8.2222 8.2222 12.4062 12.4062 12.4374 12.4374 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 0.3780 0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6505 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3141 -38.3141 -38.3139 -38.3137 -4.0400 -4.0400 1.4889 1.4919 2.1742 2.1777 2.9851 2.9851 5.2001 5.2003 8.6702 8.6706 11.6961 11.6961 12.0925 12.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.0951 -4.0951 1.0852 1.0877 2.2525 2.2558 3.3570 3.3570 6.2836 6.2838 9.7845 9.7888 10.1203 10.1204 10.8180 10.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6483 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3141 -38.3139 -38.3138 -38.3137 -4.2369 -4.2369 0.5642 0.5649 3.3192 3.3209 3.8949 3.8949 7.3890 7.3900 8.4990 8.5046 8.6929 8.6931 11.0187 11.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6479 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.7640 -4.7640 2.1232 2.1241 3.8347 3.8349 3.9642 3.9659 7.0979 7.1008 8.8742 8.8745 9.2950 9.2993 9.7453 9.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6479 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3138 -38.3137 -38.3137 -4.8819 -4.8819 2.4116 2.4130 3.7137 3.7164 4.5635 4.5635 7.4746 7.4774 8.8245 8.8246 8.9535 8.9592 9.7108 9.7224 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6492 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3141 -38.3139 -38.3138 -38.3137 -4.4642 -4.4642 1.5570 1.5588 2.9881 2.9911 3.7344 3.7355 6.9715 6.9738 8.7610 8.7641 9.5722 9.5780 10.3881 10.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6521 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.1741 -4.1741 0.9919 0.9937 2.6531 2.6563 3.3019 3.3037 7.2687 7.2700 8.3398 8.3415 10.4522 10.4567 10.7227 10.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6504 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.3821 -4.3821 0.9306 0.9313 3.6141 3.6159 3.7339 3.7340 7.1156 7.1161 8.6606 8.6644 9.1402 9.1403 10.3453 10.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6501 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3140 -38.3139 -38.3138 -38.3137 -4.5036 -4.5036 1.2303 1.2314 3.2913 3.2936 4.2456 4.2457 7.9205 7.9230 8.3054 8.3134 8.6461 8.6462 10.4981 10.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6492 PWs) bands (ev): -71.6491 -71.6491 -40.8420 -40.8420 -38.6026 -38.6024 -38.3141 -38.3139 -38.3138 -38.3137 -4.4642 -4.4642 1.5570 1.5588 2.9881 2.9911 3.7344 3.7355 6.9715 6.9738 8.7610 8.7641 9.5722 9.5780 10.3881 10.4001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6026 -38.6024 -38.3141 -38.3140 -38.3139 -38.3137 -4.2845 -4.2845 1.5017 1.5032 2.8711 2.8732 3.2148 3.2148 5.7486 5.7489 8.8103 8.8105 10.7447 10.7452 10.8648 10.8651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6515 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3142 -38.3141 -38.3139 -38.3136 -4.0845 -4.0845 1.4599 1.4624 2.4644 2.4766 2.5596 2.5720 6.0500 6.0507 9.0612 9.0634 10.1215 10.1258 12.4419 12.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6529 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6028 -38.6023 -38.3142 -38.3141 -38.3139 -38.3136 -4.0320 -4.0320 1.4642 1.4707 1.9143 1.9220 2.7072 2.7104 6.9349 6.9350 9.0006 9.0015 10.2690 10.2724 11.3865 11.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6521 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.1741 -4.1741 0.9919 0.9937 2.6531 2.6563 3.3019 3.3037 7.2687 7.2700 8.3398 8.3415 10.4522 10.4567 10.7227 10.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6483 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3141 -38.3139 -38.3138 -38.3137 -4.2369 -4.2369 0.5642 0.5649 3.3192 3.3209 3.8949 3.8949 7.3890 7.3900 8.4990 8.5046 8.6929 8.6931 11.0187 11.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6521 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.1741 -4.1741 0.9919 0.9937 2.6531 2.6563 3.3019 3.3037 7.2687 7.2700 8.3398 8.3415 10.4522 10.4567 10.7227 10.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6515 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3142 -38.3141 -38.3139 -38.3136 -4.0845 -4.0845 1.4599 1.4624 2.4644 2.4766 2.5596 2.5720 6.0500 6.0507 9.0612 9.0634 10.1215 10.1258 12.4419 12.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6505 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6024 -38.3141 -38.3141 -38.3139 -38.3137 -4.0400 -4.0400 1.4889 1.4919 2.1742 2.1777 2.9851 2.9851 5.2001 5.2003 8.6702 8.6706 11.6961 11.6961 12.0925 12.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6504 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.0951 -4.0951 1.0852 1.0877 2.2525 2.2558 3.3570 3.3570 6.2836 6.2838 9.7845 9.7888 10.1203 10.1204 10.8180 10.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6521 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.1741 -4.1741 0.9919 0.9937 2.6531 2.6563 3.3019 3.3037 7.2687 7.2700 8.3398 8.3415 10.4522 10.4567 10.7227 10.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6513 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6027 -38.6023 -38.3142 -38.3140 -38.3138 -38.3136 -4.2094 -4.2094 1.0820 1.0846 2.3216 2.3252 3.7750 3.7751 7.0692 7.0694 9.3759 9.3771 9.4050 9.4100 11.2090 11.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6529 PWs) bands (ev): -71.6490 -71.6490 -40.8420 -40.8420 -38.6028 -38.6023 -38.3142 -38.3141 -38.3139 -38.3136 -4.0320 -4.0320 1.4642 1.4707 1.9143 1.9220 2.7072 2.7104 6.9349 6.9350 9.0006 9.0015 10.2690 10.2724 11.3865 11.4002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6392 ev ! total energy = -155.70899397 Ry Harris-Foulkes estimate = -155.70899397 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -119.09789480 Ry hartree contribution = 58.84655726 Ry xc contribution = -25.54057199 Ry ewald contribution = -69.91705348 Ry smearing contrib. (-TS) = -0.00003096 Ry convergence has been achieved in 7 iterations Writing output data file LiMgP.save init_run : 3.60s CPU 1.91s WALL ( 1 calls) electrons : 74.28s CPU 38.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 1.51s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.14s CPU 31.96s WALL ( 8 calls) sum_band : 11.26s CPU 5.86s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.07s CPU 0.04s WALL ( 8 calls) newd : 0.83s CPU 0.48s WALL ( 8 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.13s WALL ( 748 calls) cegterg : 60.32s CPU 31.02s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.34s CPU 0.69s WALL ( 352 calls) addusdens : 0.42s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 49.16s CPU 25.33s WALL ( 1325 calls) s_psi : 0.89s CPU 0.45s WALL ( 1325 calls) g_psi : 0.03s CPU 0.03s WALL ( 929 calls) cdiaghg : 9.16s CPU 4.69s WALL ( 1237 calls) cegterg:over : 1.08s CPU 0.56s WALL ( 929 calls) cegterg:upda : 1.18s CPU 0.57s WALL ( 929 calls) cegterg:last : 0.40s CPU 0.20s WALL ( 352 calls) cdiaghg:chol : 0.52s CPU 0.28s WALL ( 1237 calls) cdiaghg:inve : 0.12s CPU 0.05s WALL ( 1237 calls) cdiaghg:para : 0.60s CPU 0.31s WALL ( 2474 calls) Called by h_psi: h_psi:vloc : 46.99s CPU 24.21s WALL ( 1325 calls) h_psi:vnl : 2.08s CPU 1.09s WALL ( 1325 calls) add_vuspsi : 1.09s CPU 0.57s WALL ( 1325 calls) General routines calbec : 1.30s CPU 0.69s WALL ( 1677 calls) fft : 0.18s CPU 0.10s WALL ( 154 calls) fftw : 53.30s CPU 27.53s WALL ( 114588 calls) Parallel routines fft_scatter : 15.36s CPU 7.74s WALL ( 114742 calls) PWSCF : 1m21.08s CPU 0m45.42s WALL This run was terminated on: 4:13: 3 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=