Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20: 1:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 37 10 3111 3111 432 Max 38 38 11 3116 3116 446 Sum 2677 2677 721 224143 224143 31577 bravais-lattice index = 14 lattice parameter (alat) = 9.6831 a.u. unit-cell volume = 1586.8098 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 9.683145 celldm(2)= 1.000000 celldm(3)= 2.018110 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.018110 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.495513 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0090552 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0090552 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0090552 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0090552 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0090552 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0090552 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1651710), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1651710), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1651710), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1651710), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1651710), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1651710), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1651710), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 224143 G-vectors FFT dimensions: ( 64, 64, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 804, 156) NL pseudopotentials 2.04 Mb ( 402, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3113) G-vector shells 0.01 Mb ( 1528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.66 Mb ( 804, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.58 Mb ( 332, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.97509, renormalised to 130.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 84.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 23.4 secs total energy = -956.13950462 Ry Harris-Foulkes estimate = -957.88263475 Ry estimated scf accuracy < 2.36212175 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 3.2 total cpu time spent up to now is 37.4 secs total energy = -954.96606386 Ry Harris-Foulkes estimate = -959.77494213 Ry estimated scf accuracy < 14.92008072 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 3.0 total cpu time spent up to now is 50.4 secs total energy = -957.29435740 Ry Harris-Foulkes estimate = -957.57590916 Ry estimated scf accuracy < 0.85903980 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.3 total cpu time spent up to now is 61.0 secs total energy = -957.39704079 Ry Harris-Foulkes estimate = -957.40336156 Ry estimated scf accuracy < 0.02844467 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 5.5 total cpu time spent up to now is 76.8 secs total energy = -957.40333541 Ry Harris-Foulkes estimate = -957.40384209 Ry estimated scf accuracy < 0.00166877 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.7 total cpu time spent up to now is 88.7 secs total energy = -957.40363191 Ry Harris-Foulkes estimate = -957.40363729 Ry estimated scf accuracy < 0.00002669 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.1 total cpu time spent up to now is 102.5 secs total energy = -957.40364160 Ry Harris-Foulkes estimate = -957.40364143 Ry estimated scf accuracy < 0.00000115 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -957.40364180 Ry Harris-Foulkes estimate = -957.40364181 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 3.0 total cpu time spent up to now is 125.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28047 PWs) bands (ev): -39.6508 -39.6508 -39.6508 -39.6508 -28.5178 -28.5178 -28.5168 -28.5168 -19.0490 -19.0490 -18.9571 -18.9571 -18.5677 -18.5677 -18.4684 -18.4684 -18.4370 -18.4370 -18.4293 -18.4293 -18.3989 -18.3989 -18.3962 -18.3962 -18.3802 -18.3802 -18.3742 -18.3742 -18.3390 -18.3390 -18.3382 -18.3382 -11.2915 -11.2915 -11.2682 -11.2682 -10.2078 -10.2078 -10.1876 -10.1876 -10.1651 -10.1651 -10.1271 -10.1271 -2.1081 -2.1081 -1.8478 -1.8478 -1.7291 -1.7291 -1.7272 -1.7272 -1.4775 -1.4775 -1.4535 -1.4535 -1.4501 -1.4501 -1.4362 -1.4362 -1.3017 -1.3017 -1.0996 -1.0996 -0.9953 -0.9953 -0.9937 -0.9937 -0.9689 -0.9689 -0.9479 -0.9479 -0.8070 -0.8070 -0.7970 -0.7970 -0.7066 -0.7066 -0.7052 -0.7052 0.1426 0.1426 0.2298 0.2298 0.3220 0.3220 0.3277 0.3277 0.4934 0.4934 0.6033 0.6033 0.7595 0.7595 0.7802 0.7802 0.8713 0.8713 0.9222 0.9222 0.9407 0.9407 0.9967 0.9967 1.0411 1.0411 1.0636 1.0636 1.1036 1.1036 1.1334 1.1334 1.1825 1.1825 1.2081 1.2081 2.4364 2.4364 2.4709 2.4709 2.5334 2.5334 2.5860 2.5860 2.5891 2.5891 2.6923 2.6923 4.2092 4.2092 4.2106 4.2106 4.3687 4.3687 4.3754 4.3754 9.0229 9.0229 10.4847 10.4847 11.3586 11.3586 11.5455 11.5455 11.6710 11.6710 11.7124 11.7124 11.7344 11.7344 11.7725 11.7725 12.4271 12.4271 13.6524 13.6524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8382 0.8382 0.8238 0.8238 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1652 ( 28029 PWs) bands (ev): -39.6508 -39.6508 -39.6508 -39.6508 -28.5175 -28.5175 -28.5170 -28.5170 -19.0291 -19.0291 -18.9839 -18.9839 -18.5391 -18.5391 -18.4901 -18.4901 -18.4310 -18.4310 -18.4240 -18.4240 -18.4149 -18.4149 -18.4095 -18.4095 -18.3634 -18.3634 -18.3602 -18.3602 -18.3457 -18.3457 -18.3443 -18.3443 -11.2856 -11.2856 -11.2740 -11.2740 -10.2027 -10.2027 -10.1926 -10.1926 -10.1557 -10.1557 -10.1366 -10.1366 -2.0422 -2.0422 -1.9103 -1.9103 -1.6941 -1.6941 -1.6912 -1.6912 -1.5979 -1.5979 -1.5924 -1.5924 -1.2910 -1.2910 -1.2828 -1.2828 -1.2697 -1.2697 -1.1878 -1.1878 -1.0959 -1.0959 -1.0951 -1.0951 -0.9007 -0.9007 -0.8850 -0.8850 -0.7929 -0.7929 -0.7904 -0.7904 -0.7714 -0.7714 -0.7646 -0.7646 0.1984 0.1984 0.3398 0.3398 0.4074 0.4074 0.4472 0.4472 0.4532 0.4532 0.6545 0.6545 0.6715 0.6715 0.7367 0.7367 0.7601 0.7601 0.9210 0.9210 0.9571 0.9571 0.9786 0.9786 1.0124 1.0124 1.0373 1.0373 1.1230 1.1230 1.1516 1.1516 1.1613 1.1613 1.1879 1.1879 2.4651 2.4651 2.5023 2.5023 2.5129 2.5129 2.5595 2.5595 2.6176 2.6176 2.6688 2.6688 4.2497 4.2497 4.2524 4.2524 4.3294 4.3294 4.3348 4.3348 9.2771 9.2771 9.9291 9.9291 11.5865 11.5865 11.5932 11.5932 11.6868 11.6868 11.7185 11.7185 11.7280 11.7280 11.7581 11.7581 12.7239 12.7239 13.3609 13.3609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2092 0.2092 0.1781 0.1781 0.0008 0.0008 0.0005 0.0005 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 = 0.0000 0.2309-0.0000 ( 28043 PWs) bands (ev): -39.6508 -39.6508 -39.6507 -39.6507 -28.5170 -28.5170 -28.5162 -28.5162 -19.0046 -19.0046 -18.9510 -18.9510 -18.5408 -18.5408 -18.5010 -18.5010 -18.4586 -18.4586 -18.4451 -18.4451 -18.4428 -18.4428 -18.3945 -18.3945 -18.3668 -18.3668 -18.3606 -18.3606 -18.3483 -18.3483 -18.3401 -18.3401 -11.2843 -11.2843 -11.2706 -11.2706 -10.1997 -10.1997 -10.1872 -10.1872 -10.1574 -10.1574 -10.1354 -10.1354 -2.0699 -2.0699 -1.9870 -1.9870 -1.6892 -1.6892 -1.6450 -1.6450 -1.5817 -1.5817 -1.5307 -1.5307 -1.2808 -1.2808 -1.2617 -1.2617 -1.2298 -1.2298 -1.1913 -1.1913 -1.1175 -1.1175 -1.1052 -1.1052 -1.0013 -1.0013 -0.8761 -0.8761 -0.8610 -0.8610 -0.6853 -0.6853 -0.5984 -0.5984 -0.5648 -0.5648 0.2904 0.2904 0.3063 0.3063 0.3545 0.3545 0.3950 0.3950 0.5635 0.5635 0.5831 0.5831 0.6348 0.6348 0.7141 0.7141 0.7405 0.7405 0.7935 0.7935 0.8249 0.8249 0.9202 0.9202 0.9399 0.9399 1.0391 1.0391 1.0959 1.0959 1.1555 1.1555 1.1766 1.1766 1.1794 1.1794 2.4729 2.4729 2.5065 2.5065 2.5422 2.5422 2.5803 2.5803 2.6310 2.6310 2.6950 2.6950 4.2272 4.2272 4.2474 4.2474 4.3070 4.3070 4.3481 4.3481 9.5109 9.5109 10.8054 10.8054 11.4427 11.4428 11.5551 11.5551 11.5917 11.5917 11.6325 11.6325 11.7499 11.7499 11.9802 11.9802 12.5412 12.5412 13.6677 13.6678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5803 0.5803 0.2384 0.2384 0.0039 0.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1652 ( 28018 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5168 -28.5168 -28.5164 -28.5164 -18.9923 -18.9923 -18.9656 -18.9656 -18.5293 -18.5293 -18.5108 -18.5108 -18.4552 -18.4552 -18.4478 -18.4478 -18.4286 -18.4286 -18.4132 -18.4132 -18.3686 -18.3686 -18.3614 -18.3614 -18.3448 -18.3448 -18.3369 -18.3369 -11.2813 -11.2813 -11.2737 -11.2737 -10.1974 -10.1974 -10.1910 -10.1910 -10.1512 -10.1512 -10.1400 -10.1400 -2.0567 -2.0567 -2.0160 -2.0160 -1.6935 -1.6935 -1.6392 -1.6392 -1.5444 -1.5444 -1.5047 -1.5047 -1.3410 -1.3410 -1.3235 -1.3235 -1.2021 -1.2021 -1.1341 -1.1341 -1.0985 -1.0985 -1.0780 -1.0780 -1.0336 -1.0336 -0.9279 -0.9279 -0.8122 -0.8122 -0.7182 -0.7182 -0.5942 -0.5942 -0.5727 -0.5727 0.2422 0.2422 0.3226 0.3226 0.4151 0.4151 0.4586 0.4586 0.4701 0.4701 0.5764 0.5764 0.6493 0.6493 0.7183 0.7183 0.7569 0.7569 0.8049 0.8049 0.8731 0.8731 0.9034 0.9034 0.9488 0.9488 0.9953 0.9953 1.1008 1.1008 1.1225 1.1225 1.1721 1.1721 1.1857 1.1857 2.4793 2.4793 2.5092 2.5092 2.5409 2.5409 2.5696 2.5696 2.6484 2.6484 2.6846 2.6846 4.2257 4.2257 4.2610 4.2610 4.2996 4.2996 4.3417 4.3417 9.7348 9.7348 10.3128 10.3128 11.5732 11.5732 11.5961 11.5961 11.6142 11.6142 11.6394 11.6394 11.7730 11.7730 11.8964 11.8964 12.9008 12.9008 13.4648 13.4649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6064 0.6064 0.1030 0.1030 0.0067 0.0067 0.0003 0.0003 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 = 0.0000 0.4619-0.0000 ( 28007 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5159 -28.5159 -28.5151 -28.5151 -18.9518 -18.9518 -18.8963 -18.8963 -18.5476 -18.5476 -18.5192 -18.5192 -18.4939 -18.4939 -18.4764 -18.4764 -18.4629 -18.4629 -18.4092 -18.4092 -18.4041 -18.4041 -18.3858 -18.3858 -18.3271 -18.3271 -18.3113 -18.3113 -11.2779 -11.2779 -11.2694 -11.2694 -10.1939 -10.1939 -10.1826 -10.1826 -10.1494 -10.1494 -10.1403 -10.1403 -2.1793 -2.1793 -1.8958 -1.8958 -1.7297 -1.7297 -1.7198 -1.7198 -1.5304 -1.5304 -1.4938 -1.4938 -1.3528 -1.3528 -1.3415 -1.3415 -1.1423 -1.1423 -1.0880 -1.0880 -1.0011 -1.0011 -0.9751 -0.9751 -0.8486 -0.8486 -0.7961 -0.7961 -0.6877 -0.6877 -0.6400 -0.6400 -0.6298 -0.6298 -0.6070 -0.6070 0.1406 0.1406 0.3169 0.3169 0.3342 0.3342 0.3425 0.3425 0.4965 0.4965 0.5028 0.5028 0.5167 0.5167 0.6083 0.6083 0.6533 0.6533 0.7498 0.7498 0.8146 0.8146 0.8571 0.8571 1.0054 1.0054 1.0756 1.0756 1.0957 1.0957 1.1195 1.1195 1.1459 1.1459 1.1878 1.1878 2.4607 2.4607 2.5181 2.5181 2.5769 2.5769 2.6024 2.6024 2.6854 2.6854 2.7102 2.7102 4.2145 4.2145 4.2204 4.2204 4.3168 4.3168 4.3381 4.3381 10.6353 10.6353 11.3098 11.3098 11.4548 11.4548 11.6062 11.6062 11.6887 11.6887 11.7978 11.7978 11.8052 11.8052 12.3641 12.3641 12.5848 12.5848 12.9290 12.9290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7780 0.7780 0.6952 0.6952 0.0019 0.0019 0.0004 0.0004 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 = 0.0000 0.4619 0.1652 ( 27994 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5157 -28.5157 -28.5153 -28.5153 -18.9391 -18.9391 -18.9115 -18.9115 -18.5444 -18.5444 -18.5198 -18.5198 -18.4893 -18.4893 -18.4743 -18.4743 -18.4606 -18.4606 -18.4420 -18.4420 -18.3833 -18.3833 -18.3707 -18.3707 -18.3310 -18.3310 -18.3194 -18.3194 -11.2760 -11.2760 -11.2713 -11.2713 -10.1906 -10.1906 -10.1845 -10.1845 -10.1480 -10.1480 -10.1433 -10.1433 -2.1216 -2.1216 -1.9837 -1.9837 -1.7075 -1.7075 -1.6608 -1.6608 -1.6170 -1.6170 -1.5449 -1.5449 -1.3278 -1.3278 -1.2300 -1.2300 -1.1872 -1.1872 -1.0581 -1.0581 -1.0062 -1.0062 -0.9327 -0.9327 -0.8928 -0.8928 -0.8231 -0.8231 -0.7106 -0.7106 -0.6646 -0.6646 -0.6066 -0.6066 -0.5969 -0.5969 0.1638 0.1638 0.2514 0.2514 0.3458 0.3458 0.3808 0.3808 0.4323 0.4323 0.4959 0.4959 0.5822 0.5822 0.6436 0.6436 0.6721 0.6721 0.7123 0.7123 0.8431 0.8431 0.8623 0.8623 0.9998 0.9998 1.0462 1.0462 1.1041 1.1041 1.1163 1.1163 1.1521 1.1521 1.1766 1.1766 2.4715 2.4715 2.4995 2.4995 2.5808 2.5808 2.5956 2.5956 2.6916 2.6916 2.7081 2.7081 4.2221 4.2221 4.2523 4.2523 4.2921 4.2921 4.3243 4.3243 10.7855 10.7855 11.1261 11.1261 11.4932 11.4932 11.5753 11.5753 11.7019 11.7019 11.7751 11.7751 11.8449 11.8449 12.0699 12.0699 12.7761 12.7761 12.9904 12.9904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6668 0.6668 0.1786 0.1786 0.0116 0.0116 0.0011 0.0011 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 = 0.2000 0.3464-0.0000 ( 28006 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5161 -28.5161 -28.5153 -28.5153 -18.9381 -18.9381 -18.9365 -18.9365 -18.5284 -18.5284 -18.5014 -18.5014 -18.4983 -18.4983 -18.4842 -18.4842 -18.4494 -18.4494 -18.4417 -18.4417 -18.3860 -18.3860 -18.3573 -18.3573 -18.3297 -18.3297 -18.3287 -18.3287 -11.2772 -11.2772 -11.2714 -11.2714 -10.1923 -10.1923 -10.1839 -10.1839 -10.1491 -10.1491 -10.1438 -10.1438 -2.0935 -2.0935 -2.0024 -2.0024 -1.7037 -1.7037 -1.6418 -1.6418 -1.6000 -1.6000 -1.5380 -1.5380 -1.2455 -1.2455 -1.2354 -1.2354 -1.1792 -1.1792 -1.1646 -1.1646 -1.0618 -1.0618 -1.0116 -1.0116 -0.9367 -0.9367 -0.9132 -0.9132 -0.6823 -0.6823 -0.6709 -0.6709 -0.5928 -0.5928 -0.5803 -0.5803 0.2409 0.2409 0.3147 0.3147 0.3822 0.3822 0.4569 0.4569 0.5161 0.5161 0.5369 0.5369 0.5881 0.5881 0.6216 0.6216 0.6486 0.6486 0.7075 0.7075 0.7512 0.7512 0.7842 0.7842 1.0002 1.0002 1.0330 1.0330 1.0815 1.0815 1.1513 1.1513 1.1582 1.1582 1.1922 1.1922 2.5053 2.5053 2.5343 2.5343 2.5517 2.5517 2.5785 2.5785 2.6732 2.6732 2.7022 2.7022 4.2111 4.2111 4.2760 4.2760 4.3001 4.3001 4.3133 4.3133 10.3416 10.3416 11.2949 11.2949 11.4445 11.4445 11.5341 11.5341 11.6218 11.6218 11.6294 11.6294 11.8061 11.8062 12.2833 12.2833 12.7290 12.7290 13.3716 13.3717 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8184 0.8184 0.0367 0.0367 0.0065 0.0065 0.0025 0.0025 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 = 0.2000 0.3464 0.1652 ( 28011 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5159 -28.5159 -28.5155 -28.5155 -18.9384 -18.9384 -18.9353 -18.9353 -18.5276 -18.5276 -18.5169 -18.5169 -18.5124 -18.5124 -18.4721 -18.4721 -18.4469 -18.4469 -18.3989 -18.3989 -18.3974 -18.3974 -18.3722 -18.3722 -18.3438 -18.3438 -18.3177 -18.3177 -11.2791 -11.2791 -11.2695 -11.2695 -10.1946 -10.1946 -10.1815 -10.1815 -10.1502 -10.1502 -10.1428 -10.1428 -2.0808 -2.0808 -2.0446 -2.0446 -1.7432 -1.7432 -1.5873 -1.5873 -1.5343 -1.5343 -1.5152 -1.5152 -1.2812 -1.2812 -1.2544 -1.2544 -1.2024 -1.2024 -1.1335 -1.1335 -1.0939 -1.0939 -0.9752 -0.9752 -0.9563 -0.9563 -0.9173 -0.9173 -0.7353 -0.7353 -0.6296 -0.6296 -0.6100 -0.6100 -0.5753 -0.5753 0.2777 0.2777 0.3541 0.3541 0.3846 0.3846 0.4065 0.4065 0.4666 0.4666 0.5148 0.5148 0.5606 0.5606 0.6275 0.6275 0.7006 0.7006 0.7174 0.7174 0.7879 0.7879 0.8028 0.8028 0.9923 0.9923 1.0360 1.0360 1.0555 1.0555 1.1344 1.1344 1.1553 1.1553 1.2095 1.2095 2.5024 2.5024 2.5187 2.5187 2.5614 2.5614 2.5821 2.5821 2.6809 2.6809 2.6993 2.6993 4.1736 4.1736 4.2964 4.2964 4.3042 4.3042 4.3233 4.3233 10.5488 10.5488 10.9197 10.9197 11.4785 11.4785 11.4891 11.4891 11.6654 11.6654 11.7011 11.7011 11.8848 11.8848 11.9788 11.9788 13.0926 13.0926 13.3044 13.3045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.0085 0.0085 0.0048 0.0048 0.0012 0.0012 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 = 0.2000 0.5774-0.0000 ( 28026 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5155 -28.5155 -28.5148 -28.5148 -18.9265 -18.9265 -18.8844 -18.8844 -18.5526 -18.5526 -18.5268 -18.5268 -18.4946 -18.4946 -18.4765 -18.4765 -18.4728 -18.4728 -18.4551 -18.4551 -18.3910 -18.3910 -18.3796 -18.3796 -18.3265 -18.3265 -18.3090 -18.3090 -11.2776 -11.2776 -11.2671 -11.2671 -10.1904 -10.1904 -10.1784 -10.1784 -10.1531 -10.1531 -10.1402 -10.1402 -2.1324 -2.1324 -1.9707 -1.9707 -1.7261 -1.7261 -1.6994 -1.6994 -1.6117 -1.6117 -1.4852 -1.4852 -1.2787 -1.2787 -1.1753 -1.1753 -1.0928 -1.0928 -1.0711 -1.0711 -0.9546 -0.9546 -0.9447 -0.9447 -0.8720 -0.8720 -0.8338 -0.8338 -0.7609 -0.7609 -0.7425 -0.7425 -0.6569 -0.6569 -0.6014 -0.6014 0.1743 0.1743 0.1929 0.1929 0.3716 0.3716 0.4224 0.4224 0.4505 0.4505 0.4892 0.4892 0.5776 0.5776 0.6694 0.6694 0.6817 0.6817 0.6956 0.6956 0.6999 0.6999 0.7853 0.7853 1.0287 1.0287 1.0793 1.0793 1.1046 1.1046 1.1221 1.1221 1.1576 1.1576 1.1731 1.1731 2.4988 2.4988 2.5420 2.5420 2.5756 2.5756 2.5918 2.5918 2.6923 2.6923 2.7021 2.7021 4.2110 4.2110 4.2171 4.2171 4.3188 4.3188 4.3462 4.3462 11.1731 11.1731 11.4083 11.4083 11.5210 11.5210 11.6383 11.6383 11.6870 11.6870 12.0136 12.0136 12.0580 12.0580 12.0931 12.0931 12.4590 12.4590 12.8718 12.8718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8190 0.8190 0.7428 0.7428 0.0016 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1652 ( 27989 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5153 -28.5153 -28.5150 -28.5150 -18.9172 -18.9172 -18.8951 -18.8951 -18.5337 -18.5337 -18.5302 -18.5302 -18.5145 -18.5145 -18.4852 -18.4852 -18.4816 -18.4816 -18.4251 -18.4251 -18.3924 -18.3924 -18.3691 -18.3691 -18.3509 -18.3509 -18.3003 -18.3003 -11.2811 -11.2811 -11.2635 -11.2635 -10.1950 -10.1950 -10.1728 -10.1728 -10.1565 -10.1565 -10.1378 -10.1378 -2.0915 -2.0915 -2.0257 -2.0257 -1.7097 -1.7097 -1.6867 -1.6867 -1.5888 -1.5888 -1.5387 -1.5387 -1.2998 -1.2998 -1.2110 -1.2110 -1.1296 -1.1296 -1.0152 -1.0152 -0.9503 -0.9503 -0.8804 -0.8804 -0.8396 -0.8396 -0.8002 -0.8002 -0.7961 -0.7961 -0.7600 -0.7600 -0.6447 -0.6447 -0.6236 -0.6236 0.1862 0.1862 0.2197 0.2197 0.3761 0.3761 0.3973 0.3973 0.4528 0.4528 0.4780 0.4780 0.5606 0.5606 0.6364 0.6364 0.6585 0.6585 0.6831 0.6831 0.7158 0.7158 0.7772 0.7772 1.0252 1.0252 1.0851 1.0851 1.1162 1.1162 1.1403 1.1403 1.1667 1.1667 1.1814 1.1814 2.5178 2.5178 2.5244 2.5244 2.5756 2.5756 2.5926 2.5926 2.6888 2.6888 2.7023 2.7023 4.1973 4.1973 4.2511 4.2511 4.3069 4.3069 4.3409 4.3409 11.2691 11.2691 11.3726 11.3726 11.4954 11.4954 11.6811 11.6811 11.7912 11.7912 11.8502 11.8502 11.9219 11.9219 12.1649 12.1649 12.4273 12.4273 12.5890 12.5890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9253 0.9253 0.1928 0.1928 0.0039 0.0039 0.0003 0.0003 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 =-0.2000-0.3464 0.1652 ( 28011 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5159 -28.5159 -28.5155 -28.5155 -18.9384 -18.9384 -18.9361 -18.9361 -18.5116 -18.5116 -18.5061 -18.5061 -18.5036 -18.5036 -18.5020 -18.5020 -18.4482 -18.4482 -18.4258 -18.4258 -18.3831 -18.3831 -18.3684 -18.3684 -18.3433 -18.3433 -18.3130 -18.3130 -11.2794 -11.2794 -11.2694 -11.2694 -10.1975 -10.1975 -10.1805 -10.1805 -10.1488 -10.1488 -10.1420 -10.1420 -2.0882 -2.0882 -2.0375 -2.0375 -1.6998 -1.6998 -1.6294 -1.6294 -1.5723 -1.5723 -1.5375 -1.5375 -1.2683 -1.2683 -1.2325 -1.2325 -1.2131 -1.2131 -1.1259 -1.1259 -1.0673 -1.0673 -1.0570 -1.0570 -0.9066 -0.9066 -0.8641 -0.8641 -0.7284 -0.7284 -0.6088 -0.6088 -0.5939 -0.5939 -0.5705 -0.5705 0.1882 0.1882 0.2985 0.2985 0.3432 0.3432 0.4171 0.4171 0.4917 0.4917 0.5162 0.5162 0.6081 0.6081 0.6265 0.6265 0.6877 0.6877 0.7169 0.7169 0.7659 0.7659 0.8220 0.8220 0.9969 0.9969 1.0737 1.0737 1.0856 1.0856 1.1353 1.1353 1.1616 1.1616 1.1848 1.1848 2.5011 2.5011 2.5186 2.5186 2.5532 2.5532 2.5805 2.5805 2.6763 2.6763 2.7077 2.7077 4.2068 4.2068 4.2764 4.2764 4.3062 4.3062 4.3126 4.3126 10.4768 10.4768 10.9766 10.9766 11.4360 11.4360 11.5314 11.5314 11.6700 11.6700 11.7640 11.7640 11.7918 11.7918 12.1351 12.1351 12.8990 12.8990 13.2560 13.2560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8610 0.8610 0.0357 0.0357 0.0041 0.0041 0.0026 0.0026 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 =-0.2000-0.5774 0.1652 ( 27989 PWs) bands (ev): -39.6507 -39.6507 -39.6507 -39.6507 -28.5153 -28.5153 -28.5150 -28.5150 -18.9160 -18.9160 -18.8960 -18.8960 -18.5566 -18.5566 -18.5351 -18.5351 -18.5089 -18.5089 -18.4659 -18.4659 -18.4481 -18.4481 -18.4286 -18.4286 -18.4125 -18.4125 -18.3749 -18.3749 -18.3618 -18.3618 -18.2909 -18.2909 -11.2784 -11.2784 -11.2662 -11.2662 -10.1947 -10.1947 -10.1734 -10.1734 -10.1507 -10.1507 -10.1433 -10.1433 -2.1134 -2.1134 -2.0230 -2.0230 -1.6920 -1.6920 -1.6397 -1.6397 -1.6274 -1.6274 -1.4943 -1.4943 -1.2831 -1.2831 -1.1841 -1.1841 -1.1642 -1.1642 -1.0448 -1.0448 -1.0142 -1.0142 -0.9433 -0.9433 -0.8991 -0.8991 -0.7778 -0.7778 -0.7351 -0.7351 -0.7060 -0.7060 -0.6649 -0.6649 -0.5990 -0.5990 0.2192 0.2192 0.2675 0.2675 0.3689 0.3689 0.3897 0.3897 0.4091 0.4091 0.4725 0.4725 0.5554 0.5554 0.6038 0.6038 0.6635 0.6635 0.6740 0.6740 0.7626 0.7626 0.7695 0.7695 1.0264 1.0264 1.0668 1.0668 1.1394 1.1394 1.1490 1.1490 1.1591 1.1591 1.1778 1.1778 2.4957 2.4957 2.5393 2.5393 2.5718 2.5718 2.5922 2.5922 2.6977 2.6977 2.7033 2.7033 4.2005 4.2005 4.2449 4.2449 4.2918 4.2918 4.3564 4.3564 11.2202 11.2202 11.3861 11.3861 11.5378 11.5378 11.5748 11.5748 11.7109 11.7109 11.8850 11.8850 12.0324 12.0324 12.1423 12.1423 12.7244 12.7244 12.7970 12.7970 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9076 0.9076 0.2723 0.2723 0.0118 0.0118 0.0001 0.0001 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 the Fermi energy is 4.2316 ev ! total energy = -957.40364181 Ry Harris-Foulkes estimate = -957.40364181 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -469.34887943 Ry hartree contribution = 317.10297023 Ry xc contribution = -242.98016056 Ry ewald contribution = -562.17571661 Ry smearing contrib. (-TS) = -0.00185544 Ry convergence has been achieved in 9 iterations Writing output data file SrLiNiF6.save init_run : 4.64s CPU 4.82s WALL ( 1 calls) electrons : 117.14s CPU 118.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.21s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.80s CPU 102.52s WALL ( 9 calls) sum_band : 14.11s CPU 14.28s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.07s WALL ( 10 calls) newd : 1.18s CPU 1.23s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.31s WALL ( 228 calls) cegterg : 98.72s CPU 99.38s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.76s WALL ( 108 calls) addusdens : 0.90s CPU 0.92s WALL ( 9 calls) Called by *egterg: h_psi : 63.16s CPU 63.84s WALL ( 524 calls) s_psi : 5.27s CPU 5.25s WALL ( 524 calls) g_psi : 0.14s CPU 0.13s WALL ( 404 calls) cdiaghg : 18.20s CPU 18.28s WALL ( 512 calls) cegterg:over : 5.32s CPU 5.30s WALL ( 404 calls) cegterg:upda : 4.62s CPU 4.58s WALL ( 404 calls) cegterg:last : 1.80s CPU 1.80s WALL ( 108 calls) cdiaghg:chol : 0.87s CPU 0.89s WALL ( 512 calls) cdiaghg:inve : 0.68s CPU 0.70s WALL ( 512 calls) cdiaghg:para : 1.42s CPU 1.39s WALL ( 1024 calls) Called by h_psi: h_psi:vloc : 52.64s CPU 53.32s WALL ( 524 calls) h_psi:vnl : 10.18s CPU 10.17s WALL ( 524 calls) add_vuspsi : 4.90s CPU 4.90s WALL ( 524 calls) General routines calbec : 7.21s CPU 7.21s WALL ( 632 calls) fft : 0.12s CPU 0.12s WALL ( 186 calls) fftw : 59.98s CPU 60.72s WALL ( 210444 calls) Parallel routines fft_scatter : 30.17s CPU 30.27s WALL ( 210630 calls) PWSCF : 2m12.16s CPU 2m18.05s WALL This run was terminated on: 20: 3:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=