Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:13:37 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 54 54 15 1575 1575 238 Max 55 55 16 1579 1579 241 Sum 1945 1945 559 56737 56737 8609 bravais-lattice index = 14 lattice parameter (alat) = 8.2713 a.u. unit-cell volume = 400.1368 (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)= 8.271314 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 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 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: 56737 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 408, 26) NL pseudopotentials 0.13 Mb ( 204, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1577) G-vector shells 0.00 Mb ( 415) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 408, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 42, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 17.99424, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 1.6 total cpu time spent up to now is 13.3 secs total energy = -162.17455372 Ry Harris-Foulkes estimate = -162.23115316 Ry estimated scf accuracy < 0.10162386 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.5 total cpu time spent up to now is 17.7 secs total energy = -162.19681470 Ry Harris-Foulkes estimate = -162.20711298 Ry estimated scf accuracy < 0.01844235 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.2 secs total energy = -162.20093405 Ry Harris-Foulkes estimate = -162.20092760 Ry estimated scf accuracy < 0.00057315 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 3.4 total cpu time spent up to now is 27.0 secs total energy = -162.20097863 Ry Harris-Foulkes estimate = -162.20097730 Ry estimated scf accuracy < 0.00000564 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 3.1 total cpu time spent up to now is 32.3 secs total energy = -162.20098119 Ry Harris-Foulkes estimate = -162.20098106 Ry estimated scf accuracy < 0.00000020 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.1 total cpu time spent up to now is 36.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -71.0639 -71.0639 -41.2939 -41.2939 -38.0186 -38.0186 -37.7306 -37.7306 -37.7306 -37.7306 -6.1002 -6.1002 4.0696 4.0696 4.3464 4.3464 4.3464 4.3464 5.9111 5.9111 8.3706 8.3706 8.3818 8.3818 8.3818 8.3818 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 0.1750 ( 7078 PWs) bands (ev): -71.0639 -71.0639 -41.2938 -41.2938 -38.0187 -38.0187 -37.7307 -37.7307 -37.7306 -37.7306 -5.9850 -5.9850 2.9819 2.9819 4.0263 4.0263 4.1953 4.1953 6.7038 6.7038 8.6700 8.6700 8.6849 8.6849 8.9191 8.9191 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 0.3499 ( 7090 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0188 -38.0188 -37.7309 -37.7309 -37.7306 -37.7306 -5.6935 -5.6935 1.4257 1.4257 3.7560 3.7560 3.9213 3.9213 7.0026 7.0026 8.8021 8.8021 8.8147 8.8147 10.1468 10.1468 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 ( 7066 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0189 -38.0189 -37.7310 -37.7310 -37.7307 -37.7307 -5.4146 -5.4146 0.4639 0.4639 3.5828 3.5828 3.7444 3.7444 6.9911 6.9911 8.5209 8.5209 8.5269 8.5269 10.7149 10.7149 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 ( 7078 PWs) bands (ev): -71.0639 -71.0639 -41.2938 -41.2938 -38.0187 -38.0187 -37.7307 -37.7307 -37.7306 -37.7306 -5.9850 -5.9850 2.9819 2.9819 4.0263 4.0263 4.1953 4.1953 6.7038 6.7038 8.6700 8.6700 8.6849 8.6850 8.9191 8.9191 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 0.1166 ( 7083 PWs) bands (ev): -71.0639 -71.0639 -41.2938 -41.2938 -38.0187 -38.0187 -37.7307 -37.7307 -37.7306 -37.7306 -5.9466 -5.9466 3.0575 3.0575 3.7226 3.7226 3.8679 3.8679 7.1022 7.1022 8.2353 8.2353 9.1579 9.1579 9.1820 9.1820 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0188 -38.0188 -37.7309 -37.7308 -37.7307 -37.7307 -5.7125 -5.7124 1.8514 1.8665 3.4042 3.4255 3.5686 3.5742 7.3933 7.4059 8.4869 8.4933 9.0965 9.0978 9.6404 9.6405 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 ( 7059 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7310 -37.7310 -37.7307 -37.7307 -5.4193 -5.4191 0.7876 0.8026 3.1127 3.1471 3.3568 3.3630 7.3203 7.3204 8.6039 8.6287 9.3500 9.3505 9.9498 9.9572 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 ( 7075 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7311 -37.7310 -37.7308 -37.7307 -5.3155 -5.3151 0.4798 0.4959 2.8647 2.8971 3.4684 3.4716 7.3796 7.3798 8.5452 8.5617 9.0519 9.0521 11.1654 11.1693 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0189 -38.0189 -37.7310 -37.7309 -37.7307 -37.7307 -5.5128 -5.5126 1.0698 1.0903 2.8800 2.9166 3.7809 3.7836 7.5742 7.5858 8.7236 8.7254 9.0991 9.0992 10.2141 10.2247 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 ( 7085 PWs) bands (ev): -71.0639 -71.0639 -41.2938 -41.2938 -38.0188 -38.0188 -37.7308 -37.7308 -37.7306 -37.7306 -5.8096 -5.8096 2.1535 2.1777 3.3177 3.3579 4.0993 4.1026 7.3450 7.3669 8.9449 8.9451 9.0275 9.0711 9.1890 9.2308 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 0.3299-0.1166 ( 7090 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0188 -38.0188 -37.7309 -37.7309 -37.7306 -37.7306 -5.6935 -5.6935 1.4257 1.4257 3.7560 3.7560 3.9213 3.9213 7.0026 7.0026 8.8021 8.8021 8.8147 8.8147 10.1468 10.1468 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0188 -38.0188 -37.7309 -37.7308 -37.7307 -37.7307 -5.7125 -5.7124 1.8514 1.8665 3.4042 3.4255 3.5686 3.5742 7.3933 7.4059 8.4869 8.4933 9.0965 9.0978 9.6404 9.6405 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 ( 7051 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0189 -38.0189 -37.7309 -37.7309 -37.7307 -37.7307 -5.5583 -5.5583 1.7186 1.7186 2.9912 2.9912 3.1190 3.1190 6.7840 6.7840 7.6669 7.6669 10.7727 10.7727 10.8475 10.8475 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 ( 7064 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.3220 -5.3217 1.0932 1.1191 2.5234 2.5661 2.8823 2.8879 6.5622 6.5674 8.0173 8.0379 10.6588 10.6605 11.0501 11.0501 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 ( 7052 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2935 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7308 -5.1864 -5.1858 0.8075 0.8575 1.9247 1.9906 2.9929 2.9956 6.7967 6.8055 9.3768 9.4230 10.5369 10.5579 10.6554 10.6576 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 ( 7061 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7311 -37.7310 -37.7308 -37.7308 -5.2816 -5.2811 0.9037 0.9584 1.9387 2.0096 3.3610 3.3631 7.3029 7.3090 9.5453 9.5737 10.3036 10.3037 10.7307 10.7484 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0189 -38.0189 -37.7310 -37.7309 -37.7307 -37.7307 -5.5128 -5.5126 1.0698 1.0903 2.8800 2.9166 3.7809 3.7836 7.5742 7.5858 8.7236 8.7254 9.0991 9.0992 10.2141 10.2247 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 ( 7066 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0189 -38.0189 -37.7310 -37.7310 -37.7307 -37.7307 -5.4146 -5.4146 0.4639 0.4639 3.5828 3.5828 3.7444 3.7444 6.9911 6.9911 8.5209 8.5209 8.5269 8.5269 10.7149 10.7149 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 ( 7059 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7310 -37.7310 -37.7307 -37.7307 -5.4193 -5.4191 0.7876 0.8026 3.1127 3.1472 3.3568 3.3630 7.3203 7.3204 8.6039 8.6287 9.3500 9.3505 9.9498 9.9572 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 ( 7064 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.3220 -5.3217 1.0932 1.1191 2.5234 2.5661 2.8823 2.8879 6.5622 6.5674 8.0173 8.0379 10.6588 10.6605 11.0501 11.0501 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 ( 7075 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0190 -38.0190 -37.7311 -37.7311 -37.7308 -37.7308 -5.1865 -5.1865 0.8971 0.8971 2.5531 2.5531 2.6716 2.6716 5.7552 5.7552 7.4073 7.4073 12.5987 12.5987 12.7039 12.7039 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 0.4949-0.6999 ( 7050 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7312 -37.7311 -37.7309 -37.7309 -5.1236 -5.1231 0.8433 0.8770 2.0841 2.1320 2.6598 2.6636 6.0791 6.0852 7.8932 7.9124 12.3093 12.3335 12.4711 12.4758 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 ( 7052 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2935 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7308 -5.1864 -5.1858 0.8075 0.8575 1.9247 1.9906 2.9929 2.9956 6.7967 6.8055 9.3768 9.4230 10.5369 10.5579 10.6554 10.6576 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 ( 7075 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7311 -37.7310 -37.7308 -37.7307 -5.3155 -5.3151 0.4798 0.4959 2.8647 2.8971 3.4684 3.4716 7.3796 7.3798 8.5452 8.5617 9.0519 9.0521 11.1654 11.1693 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0188 -38.0188 -37.7309 -37.7308 -37.7307 -37.7307 -5.7125 -5.7124 1.8514 1.8665 3.4042 3.4255 3.5686 3.5742 7.3933 7.4059 8.4869 8.4933 9.0965 9.0978 9.6404 9.6405 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 ( 7085 PWs) bands (ev): -71.0639 -71.0639 -41.2938 -41.2938 -38.0188 -38.0188 -37.7308 -37.7308 -37.7306 -37.7306 -5.8096 -5.8096 2.1535 2.1777 3.3177 3.3579 4.0993 4.1026 7.3450 7.3669 8.9449 8.9451 9.0275 9.0711 9.1890 9.2308 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 0.3499 ( 7069 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0189 -38.0189 -37.7310 -37.7309 -37.7308 -37.7307 -5.4727 -5.4724 1.2891 1.3212 2.6011 2.6557 3.3258 3.3580 7.6579 7.6676 8.2751 8.3074 9.1325 9.1528 10.7645 10.8009 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 ( 7054 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.2524 -5.2518 0.7934 0.8312 2.2244 2.2847 2.9848 3.0192 7.7332 7.7593 8.3820 8.4079 10.0083 10.0249 10.8135 10.8247 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 ( 7059 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7310 -37.7310 -37.7307 -37.7307 -5.4193 -5.4191 0.7876 0.8026 3.1127 3.1471 3.3568 3.3630 7.3203 7.3204 8.6039 8.6287 9.3500 9.3505 9.9498 9.9572 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 ( 7080 PWs) bands (ev): -71.0639 -71.0639 -41.2937 -41.2937 -38.0189 -38.0189 -37.7310 -37.7309 -37.7307 -37.7307 -5.5128 -5.5126 1.0698 1.0903 2.8800 2.9166 3.7809 3.7836 7.5742 7.5858 8.7236 8.7254 9.0991 9.0992 10.2141 10.2247 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 ( 7069 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0189 -38.0189 -37.7310 -37.7309 -37.7308 -37.7307 -5.4727 -5.4724 1.2891 1.3212 2.6011 2.6557 3.3258 3.3580 7.6579 7.6676 8.2751 8.3074 9.1325 9.1528 10.7646 10.8008 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 ( 7064 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.3220 -5.3217 1.0932 1.1191 2.5234 2.5661 2.8823 2.8879 6.5622 6.5674 8.0173 8.0379 10.6588 10.6605 11.0501 11.0501 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 ( 7061 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7309 -5.1656 -5.1650 0.9380 0.9822 2.1674 2.2576 2.3913 2.4605 6.8236 6.8254 8.2513 8.2749 10.3608 10.3699 12.4443 12.4966 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 ( 7044 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7312 -37.7310 -37.7309 -37.7309 -5.1334 -5.1326 0.9751 1.0624 1.7076 1.8115 2.4897 2.5269 7.4798 7.4964 9.1881 9.2266 9.8702 9.8865 10.7880 10.8094 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 ( 7054 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.2524 -5.2518 0.7934 0.8312 2.2244 2.2847 2.9848 3.0192 7.7332 7.7593 8.3820 8.4079 10.0083 10.0249 10.8135 10.8247 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 ( 7075 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7311 -37.7310 -37.7308 -37.7307 -5.3155 -5.3151 0.4798 0.4959 2.8647 2.8971 3.4684 3.4716 7.3796 7.3798 8.5452 8.5617 9.0519 9.0521 11.1654 11.1693 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 ( 7054 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.2524 -5.2518 0.7934 0.8312 2.2244 2.2847 2.9848 3.0192 7.7332 7.7593 8.3820 8.4079 10.0083 10.0249 10.8135 10.8247 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 ( 7061 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7309 -5.1656 -5.1650 0.9380 0.9822 2.1674 2.2576 2.3913 2.4605 6.8236 6.8254 8.2513 8.2749 10.3608 10.3699 12.4443 12.4966 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 ( 7050 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7312 -37.7311 -37.7309 -37.7309 -5.1236 -5.1231 0.8433 0.8770 2.0841 2.1320 2.6598 2.6636 6.0791 6.0852 7.8932 7.9124 12.3092 12.3335 12.4711 12.4758 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 ( 7052 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2935 -38.0191 -38.0190 -37.7311 -37.7310 -37.7309 -37.7308 -5.1864 -5.1858 0.8075 0.8575 1.9247 1.9906 2.9929 2.9956 6.7967 6.8055 9.3768 9.4230 10.5369 10.5579 10.6554 10.6576 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 ( 7054 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0190 -37.7311 -37.7310 -37.7308 -37.7308 -5.2524 -5.2518 0.7934 0.8312 2.2244 2.2847 2.9848 3.0192 7.7332 7.7593 8.3820 8.4079 10.0083 10.0249 10.8135 10.8247 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 ( 7061 PWs) bands (ev): -71.0639 -71.0639 -41.2936 -41.2936 -38.0190 -38.0189 -37.7311 -37.7310 -37.7308 -37.7308 -5.2816 -5.2811 0.9037 0.9584 1.9387 2.0096 3.3610 3.3631 7.3029 7.3090 9.5453 9.5737 10.3036 10.3036 10.7309 10.7481 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 ( 7044 PWs) bands (ev): -71.0639 -71.0639 -41.2935 -41.2935 -38.0191 -38.0190 -37.7312 -37.7310 -37.7309 -37.7309 -5.1334 -5.1326 0.9751 1.0624 1.7076 1.8115 2.4897 2.5269 7.4798 7.4964 9.1881 9.2266 9.8702 9.8865 10.7880 10.8094 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 4.8728 ev ! total energy = -162.20098124 Ry Harris-Foulkes estimate = -162.20098122 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.58725165 Ry hartree contribution = 61.22077973 Ry xc contribution = -32.81047768 Ry ewald contribution = -67.02403163 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiMgAs.save init_run : 5.52s CPU 2.88s WALL ( 1 calls) electrons : 63.14s CPU 32.72s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 2.62s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.14s CPU 28.02s WALL ( 7 calls) sum_band : 8.71s CPU 4.53s WALL ( 7 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 7 calls) v_h : 0.10s CPU 0.05s WALL ( 7 calls) v_xc : 0.06s CPU 0.04s WALL ( 7 calls) newd : 0.14s CPU 0.07s WALL ( 7 calls) mix_rho : 0.04s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.09s WALL ( 660 calls) cegterg : 53.34s CPU 27.59s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.11s WALL ( 308 calls) addusdens : 0.12s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 45.38s CPU 23.59s WALL ( 1202 calls) s_psi : 0.50s CPU 0.24s WALL ( 1202 calls) g_psi : 0.08s CPU 0.03s WALL ( 850 calls) cdiaghg : 8.67s CPU 4.40s WALL ( 1114 calls) cegterg:over : 1.08s CPU 0.53s WALL ( 850 calls) cegterg:upda : 1.04s CPU 0.56s WALL ( 850 calls) cegterg:last : 0.37s CPU 0.18s WALL ( 308 calls) cdiaghg:chol : 0.50s CPU 0.27s WALL ( 1114 calls) cdiaghg:inve : 0.09s CPU 0.04s WALL ( 1114 calls) cdiaghg:para : 0.53s CPU 0.30s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 44.06s CPU 22.92s WALL ( 1202 calls) h_psi:vnl : 1.23s CPU 0.64s WALL ( 1202 calls) add_vuspsi : 0.58s CPU 0.28s WALL ( 1202 calls) General routines calbec : 0.88s CPU 0.48s WALL ( 1510 calls) fft : 0.14s CPU 0.07s WALL ( 135 calls) fftw : 49.67s CPU 25.92s WALL ( 101488 calls) Parallel routines fft_scatter : 23.22s CPU 12.13s WALL ( 101623 calls) PWSCF : 1m11.58s CPU 0m39.29s WALL This run was terminated on: 21:14:16 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=