Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:16: 8 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 20 3689 3689 517 Max 76 76 21 3694 3694 520 Sum 5461 5461 1483 265795 265795 37309 bravais-lattice index = 14 lattice parameter (alat) = 13.8528 a.u. unit-cell volume = 1879.7315 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 13.852780 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 265795 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 938, 92) NL pseudopotentials 2.29 Mb ( 469, 320) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3691) G-vector shells 0.01 Mb ( 1056) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.27 Mb ( 938, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.90 Mb ( 320, 2, 92) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 75.93529, renormalised to 76.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 79.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 28.6 secs total energy = -353.93866167 Ry Harris-Foulkes estimate = -356.27370461 Ry estimated scf accuracy < 3.07129124 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.4 secs total energy = -354.95310935 Ry Harris-Foulkes estimate = -357.10116290 Ry estimated scf accuracy < 4.67975965 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 2.1 total cpu time spent up to now is 61.9 secs total energy = -355.59107676 Ry Harris-Foulkes estimate = -355.65869512 Ry estimated scf accuracy < 0.28488233 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 5.1 total cpu time spent up to now is 78.0 secs total energy = -355.58343526 Ry Harris-Foulkes estimate = -355.61187682 Ry estimated scf accuracy < 0.05153823 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 4.5 total cpu time spent up to now is 96.2 secs total energy = -355.58879690 Ry Harris-Foulkes estimate = -355.61376786 Ry estimated scf accuracy < 0.07362772 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 4.0 total cpu time spent up to now is 111.7 secs total energy = -355.60243690 Ry Harris-Foulkes estimate = -355.60347001 Ry estimated scf accuracy < 0.00716238 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-06, avg # of iterations = 3.5 total cpu time spent up to now is 126.0 secs total energy = -355.60245678 Ry Harris-Foulkes estimate = -355.60275479 Ry estimated scf accuracy < 0.00189686 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 3.9 total cpu time spent up to now is 140.6 secs total energy = -355.60250988 Ry Harris-Foulkes estimate = -355.60257671 Ry estimated scf accuracy < 0.00036520 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 2.3 total cpu time spent up to now is 154.4 secs total energy = -355.60253136 Ry Harris-Foulkes estimate = -355.60254340 Ry estimated scf accuracy < 0.00003744 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.8 total cpu time spent up to now is 169.0 secs total energy = -355.60253893 Ry Harris-Foulkes estimate = -355.60253931 Ry estimated scf accuracy < 0.00000266 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 2.2 total cpu time spent up to now is 182.4 secs total energy = -355.60253901 Ry Harris-Foulkes estimate = -355.60253916 Ry estimated scf accuracy < 0.00000060 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 195.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33223 PWs) bands (ev): -43.0153 -43.0153 -43.0130 -43.0130 -42.1105 -42.1105 -42.1105 -42.1105 -42.1068 -42.1068 -42.1068 -42.1068 -42.1068 -42.1068 -42.1066 -42.1066 -42.1066 -42.1066 -42.1066 -42.1066 -42.1033 -42.1033 -42.0889 -42.0889 -42.0889 -42.0889 -42.0612 -42.0612 -12.3026 -12.3026 -10.5224 -10.5224 -9.3348 -9.3348 -9.2555 -9.2555 -9.2555 -9.2555 -4.7809 -4.7809 -2.7992 -2.7992 -2.2245 -2.2245 -2.2245 -2.2245 1.5349 1.5349 1.5349 1.5349 1.5605 1.5605 1.6651 1.6651 1.6821 1.6821 1.6822 1.6822 1.7125 1.7125 2.4416 2.4416 2.4416 2.4416 2.7379 2.7379 2.7453 2.7453 2.7453 2.7453 3.1095 3.1095 3.3131 3.3131 3.3132 3.3132 3.9207 3.9207 5.6470 5.6470 5.6518 5.6518 5.6518 5.6518 5.6846 5.6846 7.1769 7.1769 7.3885 7.3885 7.3885 7.3885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 33247 PWs) bands (ev): -43.0150 -43.0150 -43.0133 -43.0133 -42.1162 -42.1162 -42.1123 -42.1123 -42.1123 -42.1123 -42.1088 -42.1088 -42.1088 -42.1088 -42.1052 -42.1052 -42.1013 -42.1013 -42.1013 -42.1013 -42.0921 -42.0921 -42.0903 -42.0903 -42.0903 -42.0903 -42.0643 -42.0643 -12.2005 -12.2005 -10.9493 -10.9493 -9.3110 -9.3110 -9.2565 -9.2565 -8.6886 -8.6886 -5.4696 -5.4696 -2.6043 -2.6043 -2.1587 -2.1587 -1.6228 -1.6228 0.6478 0.6478 1.0799 1.0799 1.2246 1.2246 1.5290 1.5290 1.5396 1.5396 1.8490 1.8490 2.1780 2.1780 2.2529 2.2529 2.4686 2.4686 2.7553 2.7553 3.0704 3.0704 3.1303 3.1303 3.3667 3.3667 3.6372 3.6372 3.8174 3.8174 4.4359 4.4359 4.8918 4.8918 5.5545 5.5545 5.5887 5.5887 5.9543 5.9543 6.9888 6.9888 7.0469 7.0469 7.1644 7.1644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 33216 PWs) bands (ev): -43.0147 -43.0147 -43.0136 -43.0136 -42.1201 -42.1201 -42.1137 -42.1137 -42.1137 -42.1137 -42.1090 -42.1090 -42.1090 -42.1090 -42.1052 -42.1052 -42.0973 -42.0973 -42.0973 -42.0973 -42.0928 -42.0928 -42.0928 -42.0928 -42.0833 -42.0833 -42.0693 -42.0693 -12.0461 -12.0461 -11.3092 -11.3092 -9.3112 -9.3112 -9.2575 -9.2575 -8.0840 -8.0840 -6.1584 -6.1584 -2.5057 -2.5057 -2.0870 -2.0870 -0.6300 -0.6300 -0.2915 -0.2915 0.7452 0.7452 0.9358 0.9358 1.4532 1.4532 1.4533 1.4533 2.1698 2.1698 2.1963 2.1963 2.1997 2.1997 2.3423 2.3423 2.7680 2.7680 3.4482 3.4482 3.4485 3.4485 3.7247 3.7247 3.7847 3.7847 4.1773 4.1773 4.1982 4.1982 5.4125 5.4125 5.4517 5.4517 5.5652 5.5652 6.0334 6.0334 6.6806 6.6806 6.7783 6.7784 6.8678 6.8678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 33247 PWs) bands (ev): -43.0150 -43.0150 -43.0133 -43.0133 -42.1163 -42.1163 -42.1124 -42.1124 -42.1123 -42.1123 -42.1088 -42.1088 -42.1087 -42.1087 -42.1051 -42.1051 -42.1014 -42.1014 -42.1013 -42.1013 -42.0922 -42.0922 -42.0903 -42.0903 -42.0903 -42.0903 -42.0643 -42.0643 -12.2005 -12.2005 -10.9493 -10.9493 -9.3110 -9.3110 -9.2565 -9.2565 -8.6886 -8.6886 -5.4696 -5.4696 -2.6043 -2.6043 -2.1587 -2.1587 -1.6228 -1.6228 0.6478 0.6478 1.0799 1.0799 1.2246 1.2246 1.5290 1.5290 1.5396 1.5396 1.8490 1.8490 2.1780 2.1780 2.2529 2.2529 2.4686 2.4686 2.7553 2.7553 3.0704 3.0704 3.1303 3.1303 3.3667 3.3667 3.6372 3.6372 3.8174 3.8174 4.4359 4.4359 4.8918 4.8918 5.5544 5.5544 5.5887 5.5887 5.9543 5.9543 6.9888 6.9888 7.0469 7.0469 7.1644 7.1644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 33208 PWs) bands (ev): -43.0149 -43.0149 -43.0133 -43.0133 -42.1145 -42.1145 -42.1145 -42.1145 -42.1141 -42.1141 -42.1133 -42.1133 -42.1074 -42.1074 -42.1019 -42.1019 -42.0989 -42.0989 -42.0989 -42.0989 -42.0944 -42.0944 -42.0920 -42.0920 -42.0881 -42.0881 -42.0654 -42.0654 -12.1579 -12.1579 -11.0680 -11.0680 -9.3043 -9.3043 -9.2657 -9.2657 -8.4983 -8.4983 -5.6919 -5.6919 -2.5072 -2.5072 -2.1484 -2.1484 -1.4795 -1.4795 0.6065 0.6065 0.9018 0.9018 0.9315 0.9315 1.3658 1.3658 1.6742 1.6742 2.2547 2.2547 2.3149 2.3149 2.3328 2.3328 2.5132 2.5132 2.5166 2.5166 2.8890 2.8890 3.1073 3.1073 3.1256 3.1256 3.9940 3.9940 4.2190 4.2190 4.4743 4.4743 5.1470 5.1470 5.4652 5.4652 5.5189 5.5189 5.7029 5.7029 6.7711 6.7711 6.8256 6.8256 7.0821 7.0821 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 33184 PWs) bands (ev): -43.0145 -43.0145 -43.0137 -43.0137 -42.1196 -42.1196 -42.1162 -42.1162 -42.1153 -42.1153 -42.1111 -42.1111 -42.1050 -42.1050 -42.1033 -42.1033 -42.0975 -42.0975 -42.0963 -42.0963 -42.0941 -42.0941 -42.0913 -42.0913 -42.0824 -42.0824 -42.0712 -42.0712 -11.9614 -11.9614 -11.4501 -11.4501 -9.3037 -9.3037 -9.2685 -9.2685 -7.8012 -7.8012 -6.4701 -6.4701 -2.3720 -2.3720 -2.0745 -2.0745 -0.6730 -0.6730 -0.0017 -0.0017 0.3909 0.3909 0.5801 0.5801 1.5731 1.5731 1.7347 1.7347 2.0766 2.0766 2.1760 2.1760 2.4542 2.4542 2.5246 2.5246 2.6819 2.6819 2.9511 2.9511 3.3354 3.3354 3.3978 3.3978 4.3742 4.3742 4.5788 4.5788 4.7077 4.7077 5.1182 5.1182 5.3380 5.3380 5.4613 5.4613 6.0168 6.0168 6.4593 6.4593 6.5199 6.5199 6.7983 6.7983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7511 0.7511 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 33140 PWs) bands (ev): -43.0147 -43.0147 -43.0136 -43.0136 -42.1193 -42.1193 -42.1151 -42.1151 -42.1149 -42.1149 -42.1080 -42.1080 -42.1072 -42.1072 -42.1041 -42.1041 -42.1022 -42.1022 -42.0937 -42.0937 -42.0930 -42.0930 -42.0913 -42.0913 -42.0856 -42.0856 -42.0688 -42.0688 -12.0461 -12.0461 -11.3091 -11.3091 -9.3073 -9.3073 -9.2634 -9.2634 -8.0791 -8.0791 -6.1659 -6.1659 -2.4503 -2.4503 -2.0802 -2.0802 -0.9630 -0.9630 0.2319 0.2319 0.4744 0.4744 0.7645 0.7645 1.5017 1.5017 1.7806 1.7806 2.0246 2.0246 2.0553 2.0553 2.4781 2.4781 2.5553 2.5553 2.6316 2.6316 3.1201 3.1201 3.2977 3.2977 3.4128 3.4128 4.0453 4.0453 4.3264 4.3264 4.7946 4.7946 5.0157 5.0157 5.1626 5.1626 5.5194 5.5194 6.4014 6.4014 6.5002 6.5002 6.8025 6.8025 6.8345 6.8345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 33216 PWs) bands (ev): -43.0147 -43.0147 -43.0136 -43.0136 -42.1201 -42.1201 -42.1137 -42.1137 -42.1137 -42.1137 -42.1089 -42.1089 -42.1089 -42.1089 -42.1051 -42.1051 -42.0974 -42.0974 -42.0973 -42.0973 -42.0928 -42.0928 -42.0927 -42.0927 -42.0834 -42.0834 -42.0693 -42.0693 -12.0461 -12.0461 -11.3092 -11.3092 -9.3112 -9.3112 -9.2575 -9.2575 -8.0840 -8.0840 -6.1584 -6.1584 -2.5057 -2.5057 -2.0870 -2.0870 -0.6300 -0.6300 -0.2915 -0.2915 0.7452 0.7452 0.9358 0.9358 1.4532 1.4532 1.4533 1.4533 2.1698 2.1698 2.1963 2.1963 2.1997 2.1997 2.3423 2.3423 2.7680 2.7680 3.4483 3.4483 3.4485 3.4485 3.7248 3.7248 3.7847 3.7847 4.1773 4.1773 4.1982 4.1982 5.4125 5.4125 5.4517 5.4517 5.5652 5.5652 6.0334 6.0334 6.6805 6.6806 6.7784 6.7784 6.8678 6.8678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 33184 PWs) bands (ev): -43.0145 -43.0145 -43.0137 -43.0137 -42.1196 -42.1196 -42.1162 -42.1162 -42.1153 -42.1153 -42.1111 -42.1111 -42.1049 -42.1049 -42.1032 -42.1032 -42.0976 -42.0976 -42.0963 -42.0963 -42.0940 -42.0940 -42.0913 -42.0913 -42.0825 -42.0825 -42.0712 -42.0712 -11.9614 -11.9614 -11.4501 -11.4501 -9.3037 -9.3037 -9.2685 -9.2685 -7.8012 -7.8012 -6.4701 -6.4701 -2.3720 -2.3720 -2.0745 -2.0745 -0.6730 -0.6730 -0.0017 -0.0017 0.3909 0.3909 0.5801 0.5801 1.5731 1.5731 1.7347 1.7347 2.0766 2.0766 2.1760 2.1760 2.4542 2.4542 2.5246 2.5246 2.6818 2.6818 2.9511 2.9511 3.3354 3.3354 3.3978 3.3978 4.3742 4.3742 4.5788 4.5788 4.7078 4.7078 5.1182 5.1182 5.3380 5.3380 5.4613 5.4613 6.0168 6.0168 6.4593 6.4593 6.5199 6.5199 6.7983 6.7983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7510 0.7510 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 33236 PWs) bands (ev): -43.0141 -43.0141 -43.0141 -43.0141 -42.1177 -42.1177 -42.1177 -42.1177 -42.1161 -42.1161 -42.1161 -42.1161 -42.0997 -42.0997 -42.0997 -42.0997 -42.0962 -42.0962 -42.0961 -42.0961 -42.0957 -42.0957 -42.0957 -42.0957 -42.0764 -42.0764 -42.0764 -42.0764 -11.7319 -11.7319 -11.7319 -11.7319 -9.2871 -9.2871 -9.2871 -9.2871 -7.1483 -7.1483 -7.1483 -7.1483 -2.1736 -2.1736 -2.1736 -2.1736 -0.2748 -0.2748 -0.2748 -0.2748 0.3258 0.3258 0.3258 0.3258 1.8196 1.8196 1.8196 1.8196 2.0527 2.0527 2.0527 2.0527 2.3401 2.3401 2.3401 2.3401 2.8864 2.8864 2.8864 2.8864 3.3952 3.3952 3.3953 3.3953 4.7493 4.7493 4.7494 4.7494 5.0115 5.0115 5.0115 5.0115 5.2655 5.2655 5.2655 5.2655 6.2411 6.2411 6.2411 6.2411 6.3427 6.3427 6.3427 6.3427 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 33184 PWs) bands (ev): -43.0145 -43.0145 -43.0137 -43.0137 -42.1196 -42.1196 -42.1162 -42.1162 -42.1153 -42.1153 -42.1111 -42.1111 -42.1049 -42.1049 -42.1032 -42.1032 -42.0975 -42.0975 -42.0963 -42.0963 -42.0940 -42.0940 -42.0914 -42.0914 -42.0825 -42.0825 -42.0712 -42.0712 -11.9614 -11.9614 -11.4501 -11.4501 -9.3037 -9.3037 -9.2685 -9.2685 -7.8012 -7.8012 -6.4701 -6.4701 -2.3720 -2.3720 -2.0745 -2.0745 -0.6730 -0.6730 -0.0017 -0.0017 0.3909 0.3909 0.5801 0.5801 1.5731 1.5731 1.7347 1.7347 2.0766 2.0766 2.1760 2.1760 2.4542 2.4542 2.5246 2.5246 2.6818 2.6818 2.9511 2.9511 3.3354 3.3354 3.3979 3.3979 4.3742 4.3742 4.5788 4.5788 4.7078 4.7078 5.1182 5.1182 5.3380 5.3380 5.4613 5.4613 6.0168 6.0168 6.4593 6.4593 6.5199 6.5199 6.7983 6.7983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7510 0.7510 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 33140 PWs) bands (ev): -43.0147 -43.0147 -43.0136 -43.0136 -42.1193 -42.1193 -42.1151 -42.1151 -42.1149 -42.1149 -42.1080 -42.1080 -42.1072 -42.1072 -42.1041 -42.1041 -42.1022 -42.1022 -42.0937 -42.0937 -42.0930 -42.0930 -42.0913 -42.0913 -42.0857 -42.0857 -42.0688 -42.0688 -12.0461 -12.0461 -11.3091 -11.3091 -9.3073 -9.3073 -9.2634 -9.2634 -8.0791 -8.0791 -6.1659 -6.1659 -2.4503 -2.4503 -2.0802 -2.0802 -0.9630 -0.9630 0.2319 0.2319 0.4744 0.4744 0.7645 0.7645 1.5017 1.5017 1.7805 1.7805 2.0246 2.0246 2.0553 2.0553 2.4781 2.4781 2.5553 2.5553 2.6316 2.6316 3.1201 3.1201 3.2977 3.2977 3.4128 3.4128 4.0453 4.0453 4.3264 4.3264 4.7947 4.7947 5.0157 5.0157 5.1626 5.1626 5.5194 5.5194 6.4013 6.4013 6.5002 6.5002 6.8025 6.8025 6.8344 6.8344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 33224 PWs) bands (ev): -43.0141 -43.0141 -43.0141 -43.0141 -42.1193 -42.1193 -42.1193 -42.1193 -42.1131 -42.1131 -42.1131 -42.1131 -42.1023 -42.1023 -42.1022 -42.1022 -42.0986 -42.0986 -42.0986 -42.0986 -42.0915 -42.0915 -42.0915 -42.0915 -42.0769 -42.0769 -42.0768 -42.0768 -11.7336 -11.7336 -11.7302 -11.7302 -9.3004 -9.3004 -9.2735 -9.2735 -7.1760 -7.1760 -7.1206 -7.1206 -2.2769 -2.2769 -2.0694 -2.0694 -0.3183 -0.3183 0.0211 0.0211 0.1158 0.1158 0.2082 0.2082 1.8096 1.8096 1.8262 1.8262 2.0090 2.0090 2.0470 2.0470 2.5735 2.5735 2.6246 2.6246 2.6783 2.6783 2.7040 2.7040 3.3875 3.3875 3.3928 3.3928 4.5724 4.5724 4.8170 4.8170 5.1217 5.1217 5.1564 5.1564 5.3718 5.3718 5.3739 5.3739 5.6905 5.6905 5.6993 5.6993 6.9610 6.9610 6.9797 6.9797 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8285 0.8285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5938 ev ! total energy = -355.60253910 Ry Harris-Foulkes estimate = -355.60253910 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.00514091 Ry hartree contribution = 81.85277114 Ry xc contribution = -105.20542786 Ry ewald contribution = -183.24423267 Ry smearing contrib. (-TS) = -0.00050880 Ry convergence has been achieved in 12 iterations Writing output data file Li7IN2.save init_run : 9.75s CPU 9.94s WALL ( 1 calls) electrons : 180.06s CPU 184.05s WALL ( 1 calls) Called by init_run: wfcinit : 9.30s CPU 9.40s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 152.40s CPU 155.38s WALL ( 12 calls) sum_band : 26.42s CPU 26.92s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.21s WALL ( 13 calls) newd : 0.91s CPU 1.41s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.51s WALL ( 325 calls) cegterg : 147.20s CPU 149.97s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.69s WALL ( 156 calls) addusdens : 0.58s CPU 0.95s WALL ( 12 calls) Called by *egterg: h_psi : 120.40s CPU 121.22s WALL ( 679 calls) s_psi : 4.72s CPU 4.73s WALL ( 679 calls) g_psi : 0.08s CPU 0.12s WALL ( 510 calls) cdiaghg : 19.42s CPU 19.46s WALL ( 666 calls) cegterg:over : 4.08s CPU 4.05s WALL ( 510 calls) cegterg:upda : 3.38s CPU 3.37s WALL ( 510 calls) cegterg:last : 1.43s CPU 1.42s WALL ( 156 calls) cdiaghg:chol : 0.69s CPU 0.70s WALL ( 666 calls) cdiaghg:inve : 0.52s CPU 0.51s WALL ( 666 calls) cdiaghg:para : 1.58s CPU 1.66s WALL ( 1332 calls) Called by h_psi: h_psi:vloc : 110.84s CPU 111.66s WALL ( 679 calls) h_psi:vnl : 9.35s CPU 9.36s WALL ( 679 calls) add_vuspsi : 4.34s CPU 4.32s WALL ( 679 calls) General routines calbec : 6.85s CPU 6.90s WALL ( 835 calls) fft : 0.41s CPU 0.42s WALL ( 243 calls) fftw : 129.07s CPU 129.95s WALL ( 173616 calls) Parallel routines fft_scatter : 78.82s CPU 78.99s WALL ( 173859 calls) PWSCF : 3m20.09s CPU 3m25.87s WALL This run was terminated on: 23:19:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=