Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:21 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 58 56 16 1787 1647 251 Max 59 57 17 1792 1667 254 Sum 2107 2017 583 64431 59679 9089 bravais-lattice index = 14 lattice parameter (alat) = 8.4290 a.u. unit-cell volume = 423.4592 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 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)= 8.428990 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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. # 4 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Pt 10.00 195.08400 Pt( 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: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 432, 36) NL pseudopotentials 0.32 Mb ( 216, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 432, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99371, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 2.8 total cpu time spent up to now is 25.3 secs total energy = -226.76758159 Ry Harris-Foulkes estimate = -226.85213919 Ry estimated scf accuracy < 0.13354474 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -226.76770504 Ry Harris-Foulkes estimate = -226.88300589 Ry estimated scf accuracy < 0.25359012 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.5 secs total energy = -226.81938257 Ry Harris-Foulkes estimate = -226.82044197 Ry estimated scf accuracy < 0.00353578 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.2 total cpu time spent up to now is 49.8 secs total energy = -226.82079404 Ry Harris-Foulkes estimate = -226.82085917 Ry estimated scf accuracy < 0.00015249 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 2.5 total cpu time spent up to now is 57.0 secs total energy = -226.82080849 Ry Harris-Foulkes estimate = -226.82081602 Ry estimated scf accuracy < 0.00001464 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 65.4 secs total energy = -226.82081289 Ry Harris-Foulkes estimate = -226.82081374 Ry estimated scf accuracy < 0.00000225 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.4 secs total energy = -226.82081326 Ry Harris-Foulkes estimate = -226.82081328 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 83.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -64.8220 -64.8220 -35.9417 -35.9417 -31.7797 -31.7797 -31.4920 -31.4920 -31.4920 -31.4920 -0.9458 -0.9458 5.6683 5.6683 5.6683 5.6683 6.0204 6.0204 7.5397 7.5397 7.5397 7.5397 10.6904 10.6904 12.2743 12.2743 12.4947 12.4947 12.5214 12.5214 12.5214 12.5214 13.2871 13.2871 13.2871 13.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7507 PWs) bands (ev): -64.8220 -64.8220 -35.9417 -35.9417 -31.7797 -31.7797 -31.4921 -31.4921 -31.4920 -31.4920 -0.7652 -0.7652 5.4565 5.4565 5.6575 5.7472 6.0153 6.0153 7.3930 7.3930 7.4381 7.6211 10.2346 10.2346 11.4569 11.4569 11.8397 11.8397 11.9469 12.1188 13.2702 13.2702 13.7022 13.7709 14.1239 14.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7459 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7797 -31.7797 -31.4922 -31.4922 -31.4920 -31.4920 -0.2886 -0.2886 4.8282 4.8282 5.6850 5.8038 6.1601 6.1601 7.1290 7.1290 7.4792 7.7384 8.6970 8.6970 10.9957 10.9957 11.1805 11.4054 11.7620 11.7620 13.7732 13.7732 13.8894 13.9110 14.9182 14.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7474 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7797 -31.7797 -31.4923 -31.4923 -31.4920 -31.4920 0.2117 0.2117 4.2300 4.2300 5.7139 5.7653 6.2503 6.2503 6.8740 6.8740 7.7402 7.8735 7.9602 7.9602 10.3351 10.3351 10.6267 10.7430 11.9624 11.9624 13.7785 13.7854 13.9331 13.9331 15.2118 15.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7507 PWs) bands (ev): -64.8220 -64.8220 -35.9417 -35.9417 -31.7797 -31.7797 -31.4921 -31.4921 -31.4920 -31.4920 -0.7652 -0.7652 5.4565 5.4565 5.6575 5.7472 6.0153 6.0153 7.3930 7.3930 7.4381 7.6211 10.2346 10.2346 11.4569 11.4569 11.8397 11.8397 11.9469 12.1188 13.2702 13.2702 13.7022 13.7709 14.1239 14.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7527 PWs) bands (ev): -64.8220 -64.8220 -35.9417 -35.9417 -31.7797 -31.7797 -31.4921 -31.4921 -31.4921 -31.4921 -0.7042 -0.7042 5.4042 5.4042 5.7364 5.7364 6.0035 6.0035 7.2942 7.2942 7.5745 7.5745 10.4540 10.4540 10.8652 10.8652 11.1674 11.1674 12.5951 12.5951 12.8180 12.8181 14.1475 14.1475 14.3769 14.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7499 PWs) bands (ev): -64.8220 -64.8220 -35.9416 -35.9416 -31.7798 -31.7797 -31.4922 -31.4922 -31.4921 -31.4921 -0.3246 -0.3179 4.9632 4.9744 5.7219 5.8466 6.1061 6.1326 7.0925 7.0926 7.5095 7.6908 9.0195 9.1165 10.2059 10.2940 10.5155 10.7697 12.6351 12.6890 13.2503 13.3454 14.4347 14.5755 14.8176 14.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4923 -31.4920 -31.4920 0.1864 0.2075 4.4302 4.4571 5.7010 5.8024 6.1980 6.2402 6.8730 6.9450 7.5842 7.7409 7.9873 8.0272 9.7201 9.8209 10.0530 10.1812 12.6541 12.6546 13.7958 13.9263 14.6070 14.6252 15.5052 15.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7487 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4924 -31.4923 -31.4920 -31.4920 0.3814 0.4122 4.2273 4.2859 5.6976 5.6988 6.1791 6.2583 6.7216 6.8192 7.7129 7.7439 7.8035 7.9521 9.3669 9.5489 10.0835 10.2514 12.6115 12.6198 13.8974 13.9919 14.4656 14.4932 16.1588 16.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7479 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7798 -31.7797 -31.4923 -31.4922 -31.4920 -31.4920 0.0158 0.0348 4.6020 4.6379 5.6700 5.7583 6.1623 6.2290 6.9692 6.9732 7.5956 7.7605 8.1910 8.2949 9.4866 9.5685 10.8975 11.1202 12.4768 12.5115 13.8997 14.0040 14.3314 14.3633 15.5960 15.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7503 PWs) bands (ev): -64.8220 -64.8220 -35.9416 -35.9416 -31.7797 -31.7797 -31.4922 -31.4921 -31.4920 -31.4920 -0.4858 -0.4797 5.1303 5.1351 5.6716 5.7879 6.0717 6.0905 7.1643 7.2277 7.4610 7.6820 9.4210 9.6126 10.0141 10.2491 11.7890 12.0467 12.1217 12.1992 13.6353 13.6741 13.9436 14.0611 14.5727 14.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7459 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7797 -31.7797 -31.4922 -31.4922 -31.4920 -31.4920 -0.2886 -0.2886 4.8282 4.8282 5.6850 5.8038 6.1601 6.1601 7.1290 7.1290 7.4792 7.7384 8.6970 8.6970 10.9957 10.9957 11.1805 11.4054 11.7619 11.7619 13.7732 13.7732 13.8894 13.9110 14.9182 14.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7499 PWs) bands (ev): -64.8220 -64.8220 -35.9416 -35.9416 -31.7798 -31.7797 -31.4922 -31.4922 -31.4921 -31.4921 -0.3246 -0.3179 4.9632 4.9744 5.7219 5.8466 6.1061 6.1326 7.0925 7.0926 7.5095 7.6908 9.0195 9.1165 10.2059 10.2940 10.5155 10.7697 12.6351 12.6890 13.2503 13.3454 14.4347 14.5755 14.8176 14.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7471 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7797 -31.7797 -31.4922 -31.4922 -31.4921 -31.4921 -0.0562 -0.0562 4.7707 4.7707 5.9409 5.9409 6.2083 6.2083 6.9062 6.9062 7.6430 7.6430 8.9053 8.9053 9.4551 9.4551 9.5999 9.5999 12.2802 12.2802 13.0934 13.0934 15.6368 15.6368 15.9777 15.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7471 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4922 -31.4921 -31.4921 0.3650 0.3882 4.4805 4.5009 5.8534 5.9927 6.2907 6.3609 6.8040 6.8721 7.4005 7.5712 7.9813 8.0281 8.8017 8.9066 9.1977 9.3112 12.5198 12.5898 13.4874 13.5336 15.9156 15.9378 16.2640 16.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7470 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4923 -31.4921 -31.4921 0.6169 0.6688 4.4181 4.5316 5.5503 5.6033 6.1598 6.3804 6.5692 6.6561 7.4149 7.4320 7.7844 7.9596 8.5686 8.8954 9.1538 9.4065 12.7369 12.7543 14.4889 14.6089 15.7662 15.7744 16.0408 16.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7504 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4299 0.4757 4.4957 4.6262 5.4819 5.5244 6.1239 6.3585 6.7082 6.7666 7.4944 7.5320 7.8347 8.2362 8.5845 8.6703 9.9812 10.2244 12.7846 12.7956 14.5742 14.8158 15.5753 15.5836 15.7980 15.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7479 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7798 -31.7797 -31.4923 -31.4922 -31.4920 -31.4920 0.0158 0.0348 4.6020 4.6379 5.6700 5.7583 6.1623 6.2290 6.9692 6.9732 7.5956 7.7605 8.1910 8.2949 9.4866 9.5685 10.8975 11.1202 12.4768 12.5115 13.8997 14.0040 14.3314 14.3633 15.5960 15.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7474 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7797 -31.7797 -31.4923 -31.4923 -31.4920 -31.4920 0.2117 0.2117 4.2300 4.2300 5.7139 5.7653 6.2503 6.2503 6.8740 6.8740 7.7402 7.8735 7.9602 7.9602 10.3351 10.3351 10.6267 10.7430 11.9624 11.9624 13.7785 13.7854 13.9331 13.9331 15.2118 15.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7464 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4923 -31.4920 -31.4920 0.1864 0.2075 4.4302 4.4571 5.7010 5.8024 6.1980 6.2402 6.8730 6.9450 7.5842 7.7409 7.9873 8.0272 9.7201 9.8209 10.0530 10.1812 12.6541 12.6546 13.7958 13.9263 14.6070 14.6252 15.5052 15.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7471 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4922 -31.4921 -31.4921 0.3650 0.3882 4.4805 4.5008 5.8534 5.9927 6.2907 6.3609 6.8040 6.8721 7.4005 7.5712 7.9813 8.0281 8.8017 8.9066 9.1977 9.3112 12.5198 12.5898 13.4874 13.5336 15.9156 15.9378 16.2640 16.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7468 PWs) bands (ev): -64.8219 -64.8219 -35.9414 -35.9414 -31.7798 -31.7798 -31.4923 -31.4923 -31.4922 -31.4922 0.6479 0.6479 4.2843 4.2843 6.1387 6.1387 6.4431 6.4431 6.9002 6.9002 7.5618 7.5618 7.7314 7.7314 8.2974 8.2974 8.4503 8.4503 12.2593 12.2593 13.2205 13.2205 17.6180 17.6180 18.0412 18.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7450 PWs) bands (ev): -64.8219 -64.8219 -35.9414 -35.9414 -31.7798 -31.7797 -31.4924 -31.4922 -31.4922 -31.4921 0.7564 0.7951 4.2961 4.3516 5.9433 6.0333 6.3275 6.3633 6.5701 6.8150 7.2297 7.3880 7.7728 8.0156 8.0899 8.2929 8.5703 8.6871 12.4937 12.5433 13.5174 13.5438 17.2869 17.3659 17.7187 17.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7470 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4923 -31.4921 -31.4921 0.6169 0.6688 4.4181 4.5316 5.5503 5.6033 6.1598 6.3804 6.5692 6.6561 7.4149 7.4320 7.7844 7.9596 8.5686 8.8954 9.1538 9.4065 12.7369 12.7543 14.4888 14.6089 15.7662 15.7744 16.0408 16.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7487 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4924 -31.4923 -31.4920 -31.4920 0.3814 0.4122 4.2273 4.2859 5.6976 5.6988 6.1791 6.2583 6.7216 6.8192 7.7129 7.7439 7.8035 7.9521 9.3669 9.5489 10.0835 10.2514 12.6115 12.6198 13.8974 13.9919 14.4656 14.4932 16.1588 16.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7499 PWs) bands (ev): -64.8220 -64.8220 -35.9416 -35.9416 -31.7798 -31.7797 -31.4922 -31.4922 -31.4921 -31.4921 -0.3246 -0.3179 4.9632 4.9744 5.7219 5.8466 6.1061 6.1326 7.0925 7.0926 7.5095 7.6908 9.0195 9.1165 10.2059 10.2940 10.5155 10.7697 12.6351 12.6890 13.2503 13.3454 14.4347 14.5755 14.8176 14.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7503 PWs) bands (ev): -64.8220 -64.8220 -35.9416 -35.9416 -31.7797 -31.7797 -31.4922 -31.4921 -31.4920 -31.4920 -0.4858 -0.4797 5.1303 5.1351 5.6716 5.7879 6.0717 6.0905 7.1643 7.2277 7.4610 7.6821 9.4210 9.6126 10.0141 10.2491 11.7890 12.0467 12.1217 12.1992 13.6353 13.6741 13.9436 14.0611 14.5727 14.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7473 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7798 -31.7797 -31.4923 -31.4922 -31.4921 -31.4921 0.0850 0.1064 4.6541 4.6881 5.7017 5.8332 6.1778 6.2764 6.9139 6.9480 7.5346 7.6946 8.2396 8.3457 9.0240 9.1535 10.1322 10.4285 12.9706 13.0406 13.6875 13.7498 14.2079 14.5095 15.8093 16.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4887 0.5341 4.4294 4.5259 5.5647 5.6462 6.1682 6.3373 6.6414 6.7642 7.4106 7.5489 7.7931 8.0440 8.6154 8.8865 9.6188 9.8828 13.2382 13.2673 13.8236 14.0742 14.9654 15.1195 16.1273 16.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4923 -31.4920 -31.4920 0.1864 0.2075 4.4302 4.4571 5.7010 5.8024 6.1980 6.2402 6.8730 6.9450 7.5842 7.7409 7.9873 8.0272 9.7201 9.8209 10.0530 10.1812 12.6541 12.6546 13.7958 13.9263 14.6070 14.6252 15.5053 15.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7479 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7798 -31.7797 -31.4923 -31.4922 -31.4920 -31.4920 0.0158 0.0348 4.6020 4.6379 5.6700 5.7583 6.1623 6.2290 6.9693 6.9732 7.5956 7.7605 8.1910 8.2949 9.4866 9.5685 10.8975 11.1202 12.4768 12.5115 13.8997 14.0040 14.3314 14.3633 15.5960 15.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7473 PWs) bands (ev): -64.8220 -64.8220 -35.9415 -35.9415 -31.7798 -31.7797 -31.4923 -31.4922 -31.4921 -31.4921 0.0850 0.1064 4.6541 4.6881 5.7017 5.8332 6.1778 6.2764 6.9139 6.9480 7.5346 7.6946 8.2396 8.3457 9.0240 9.1535 10.1322 10.4285 12.9706 13.0406 13.6875 13.7498 14.2079 14.5095 15.8093 16.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7471 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7798 -31.7797 -31.4923 -31.4922 -31.4921 -31.4921 0.3650 0.3882 4.4805 4.5008 5.8534 5.9927 6.2907 6.3609 6.8040 6.8721 7.4005 7.5712 7.9813 8.0281 8.8017 8.9066 9.1977 9.3112 12.5198 12.5898 13.4874 13.5336 15.9156 15.9378 16.2640 16.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7462 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4922 -31.4921 0.6612 0.7073 4.4183 4.4880 5.7463 5.9176 6.1817 6.4349 6.5098 6.7296 7.2313 7.3909 7.7816 7.9862 8.1470 8.4393 8.9543 9.2537 12.9092 13.0059 13.6760 13.7395 15.5519 15.7422 17.5867 17.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7465 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4925 -31.4922 -31.4922 -31.4921 0.7151 0.7780 4.5649 4.7291 5.4027 5.4538 6.0561 6.2716 6.5045 6.7168 7.2482 7.4256 7.6844 8.0322 8.1215 8.4932 9.1711 9.4392 13.3484 13.3884 14.4971 14.6001 14.8276 14.9869 16.5283 16.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4887 0.5341 4.4293 4.5259 5.5647 5.6462 6.1682 6.3373 6.6414 6.7642 7.4106 7.5489 7.7931 8.0440 8.6154 8.8865 9.6188 9.8828 13.2382 13.2673 13.8236 14.0742 14.9654 15.1195 16.1273 16.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7487 PWs) bands (ev): -64.8220 -64.8220 -35.9414 -35.9414 -31.7798 -31.7797 -31.4924 -31.4923 -31.4920 -31.4920 0.3814 0.4122 4.2273 4.2859 5.6976 5.6988 6.1791 6.2583 6.7216 6.8192 7.7129 7.7439 7.8035 7.9521 9.3669 9.5489 10.0835 10.2514 12.6115 12.6198 13.8974 13.9919 14.4656 14.4932 16.1589 16.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4887 0.5341 4.4293 4.5259 5.5647 5.6462 6.1682 6.3373 6.6414 6.7642 7.4106 7.5489 7.7931 8.0440 8.6154 8.8865 9.6188 9.8828 13.2382 13.2673 13.8236 14.0742 14.9654 15.1195 16.1273 16.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7462 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4922 -31.4921 0.6612 0.7073 4.4183 4.4880 5.7463 5.9176 6.1817 6.4349 6.5098 6.7296 7.2313 7.3909 7.7816 7.9863 8.1470 8.4393 8.9543 9.2537 12.9092 13.0059 13.6760 13.7395 15.5519 15.7422 17.5867 17.7846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7450 PWs) bands (ev): -64.8219 -64.8219 -35.9414 -35.9414 -31.7798 -31.7797 -31.4924 -31.4922 -31.4922 -31.4921 0.7564 0.7951 4.2961 4.3516 5.9433 6.0333 6.3275 6.3633 6.5701 6.8150 7.2297 7.3880 7.7728 8.0156 8.0899 8.2929 8.5703 8.6871 12.4937 12.5433 13.5174 13.5438 17.2870 17.3659 17.7187 17.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7470 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4923 -31.4921 -31.4921 0.6169 0.6688 4.4181 4.5316 5.5503 5.6033 6.1598 6.3804 6.5692 6.6561 7.4149 7.4320 7.7844 7.9596 8.5686 8.8954 9.1538 9.4065 12.7369 12.7543 14.4888 14.6089 15.7662 15.7744 16.0408 16.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7464 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4887 0.5341 4.4293 4.5259 5.5647 5.6462 6.1682 6.3373 6.6414 6.7642 7.4106 7.5489 7.7931 8.0440 8.6154 8.8865 9.6188 9.8828 13.2382 13.2673 13.8236 14.0742 14.9654 15.1195 16.1273 16.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7504 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4924 -31.4922 -31.4921 -31.4921 0.4299 0.4757 4.4956 4.6262 5.4819 5.5244 6.1239 6.3585 6.7082 6.7666 7.4944 7.5320 7.8347 8.2362 8.5845 8.6703 9.9812 10.2244 12.7846 12.7956 14.5742 14.8158 15.5753 15.5836 15.7980 15.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7465 PWs) bands (ev): -64.8220 -64.8219 -35.9414 -35.9414 -31.7799 -31.7796 -31.4925 -31.4922 -31.4922 -31.4921 0.7151 0.7780 4.5649 4.7291 5.4027 5.4538 6.0561 6.2716 6.5045 6.7168 7.2482 7.4256 7.6844 8.0322 8.1215 8.4932 9.1711 9.4392 13.3484 13.3884 14.4971 14.6001 14.8276 14.9869 16.5283 16.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.8948 ev ! total energy = -226.82081329 Ry Harris-Foulkes estimate = -226.82081330 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.61830110 Ry hartree contribution = 64.24132267 Ry xc contribution = -57.57815718 Ry ewald contribution = -130.86566915 Ry smearing contrib. (-TS) = -0.00000853 Ry convergence has been achieved in 8 iterations Writing output data file LiMgSbPt.save init_run : 6.10s CPU 3.22s WALL ( 1 calls) electrons : 143.62s CPU 74.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.10s CPU 2.65s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 117.84s CPU 60.77s WALL ( 9 calls) sum_band : 23.73s CPU 12.36s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 1.79s CPU 0.94s WALL ( 9 calls) mix_rho : 0.12s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.25s WALL ( 836 calls) cegterg : 113.66s CPU 58.64s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.91s CPU 1.49s WALL ( 396 calls) addusdens : 1.02s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 87.43s CPU 45.35s WALL ( 1702 calls) s_psi : 2.93s CPU 1.48s WALL ( 1702 calls) g_psi : 0.14s CPU 0.07s WALL ( 1262 calls) cdiaghg : 18.81s CPU 9.60s WALL ( 1614 calls) cegterg:over : 2.76s CPU 1.43s WALL ( 1262 calls) cegterg:upda : 2.73s CPU 1.41s WALL ( 1262 calls) cegterg:last : 0.84s CPU 0.40s WALL ( 396 calls) cdiaghg:chol : 1.09s CPU 0.55s WALL ( 1614 calls) cdiaghg:inve : 0.42s CPU 0.22s WALL ( 1614 calls) cdiaghg:para : 0.93s CPU 0.54s WALL ( 3228 calls) Called by h_psi: h_psi:vloc : 81.27s CPU 42.16s WALL ( 1702 calls) h_psi:vnl : 6.00s CPU 3.11s WALL ( 1702 calls) add_vuspsi : 3.28s CPU 1.72s WALL ( 1702 calls) General routines calbec : 3.55s CPU 1.83s WALL ( 2098 calls) fft : 0.48s CPU 0.25s WALL ( 273 calls) ffts : 0.10s CPU 0.05s WALL ( 72 calls) fftw : 94.59s CPU 49.06s WALL ( 192172 calls) interpolate : 0.16s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 33.02s CPU 17.13s WALL ( 192517 calls) PWSCF : 2m34.66s CPU 1m27.08s WALL This run was terminated on: 4:13:48 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=