Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:44:28 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 9 3011 3011 425 Max 34 34 10 3026 3026 436 Sum 2407 2407 661 217197 217197 30801 bravais-lattice index = 14 lattice parameter (alat) = 9.2445 a.u. unit-cell volume = 1538.7628 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 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)= 9.244540 celldm(2)= 1.000000 celldm(3)= 2.248978 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 2.248978 ) 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 0.444646 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) 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 ) ( 0.7496593 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7496593 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7496593 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) 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 ) ( -0.7496593 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' 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 3C2' -3C2' 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 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] 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 0.1482155), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1482155), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1482155), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1482155), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1482155), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1482155), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1482155), 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 = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 217197 G-vectors FFT dimensions: ( 60, 60, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 808, 122) NL pseudopotentials 1.55 Mb ( 404, 252) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3013) G-vector shells 0.01 Mb ( 1523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.02 Mb ( 808, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 0.94 Mb ( 252, 2, 122) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 101.98533, renormalised to 102.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 20.2 secs total energy = -649.50289592 Ry Harris-Foulkes estimate = -650.44895666 Ry estimated scf accuracy < 1.42132022 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.0 secs total energy = -649.87493385 Ry Harris-Foulkes estimate = -650.33383444 Ry estimated scf accuracy < 0.88697465 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 2.2 total cpu time spent up to now is 44.0 secs total energy = -650.06218587 Ry Harris-Foulkes estimate = -650.06184075 Ry estimated scf accuracy < 0.00791607 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 9.6 total cpu time spent up to now is 64.2 secs total energy = -650.06416132 Ry Harris-Foulkes estimate = -650.06429252 Ry estimated scf accuracy < 0.00029736 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 2.5 total cpu time spent up to now is 75.2 secs total energy = -650.06422573 Ry Harris-Foulkes estimate = -650.06422335 Ry estimated scf accuracy < 0.00001865 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 86.0 secs total energy = -650.06423042 Ry Harris-Foulkes estimate = -650.06422962 Ry estimated scf accuracy < 0.00000144 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs total energy = -650.06423070 Ry Harris-Foulkes estimate = -650.06423069 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 108.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27073 PWs) bands (ev): -43.0611 -43.0611 -43.0609 -43.0609 -43.0609 -43.0609 -24.7102 -24.7102 -24.6640 -24.6640 -24.6640 -24.6640 -23.1868 -23.1868 -23.1867 -23.1867 -23.1686 -23.1686 -23.1334 -23.1334 -23.1334 -23.1334 -23.1271 -23.1271 -23.1271 -23.1271 -23.1152 -23.1152 -23.1125 -23.1125 -8.3504 -8.3504 -8.2584 -8.2584 -8.2583 -8.2583 -6.9094 -6.9094 -6.8998 -6.8998 -6.8839 -6.8839 -6.8028 -6.8028 -6.7938 -6.7938 -6.7178 -6.7178 -6.7064 -6.7064 -6.7043 -6.7043 -6.6446 -6.6446 -4.4195 -4.4195 -4.4190 -4.4190 -4.3174 -4.3174 -4.2388 -4.2388 -4.1580 -4.1580 -4.1569 -4.1569 -3.9148 -3.9148 -3.9138 -3.9138 -3.7737 -3.7737 -3.5901 -3.5901 -3.5531 -3.5531 -3.4570 -3.4570 -3.4283 -3.4283 -3.3697 -3.3697 -3.3634 -3.3634 -2.9517 -2.9517 -2.8709 -2.8709 -2.8689 -2.8689 -2.7731 -2.7731 -2.6878 -2.6878 -2.6677 -2.6677 -2.6195 -2.6195 -2.6179 -2.6179 -2.5984 -2.5984 5.9170 5.9170 7.3699 7.3699 7.3700 7.3700 10.2275 10.2275 10.2277 10.2277 10.8139 10.8139 10.8159 10.8159 11.2172 11.2172 11.9768 11.9768 11.9785 11.9786 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 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 0.1482 ( 27133 PWs) bands (ev): -43.0611 -43.0611 -43.0610 -43.0610 -43.0609 -43.0609 -24.7031 -24.7031 -24.6851 -24.6851 -24.6499 -24.6499 -23.1954 -23.1954 -23.1764 -23.1764 -23.1703 -23.1703 -23.1360 -23.1360 -23.1314 -23.1314 -23.1271 -23.1270 -23.1206 -23.1206 -23.1190 -23.1190 -23.1148 -23.1148 -8.3371 -8.3370 -8.3017 -8.3016 -8.2282 -8.2282 -6.9027 -6.9026 -6.8991 -6.8910 -6.8905 -6.8857 -6.8372 -6.8303 -6.7619 -6.7573 -6.7303 -6.7289 -6.7199 -6.7191 -6.6813 -6.6789 -6.6558 -6.6534 -4.4580 -4.4579 -4.3528 -4.3516 -4.3131 -4.3122 -4.2467 -4.2446 -4.2160 -4.2140 -4.1426 -4.1423 -4.0404 -4.0393 -3.7618 -3.7433 -3.7284 -3.7099 -3.6454 -3.6243 -3.5013 -3.4936 -3.4835 -3.4640 -3.4498 -3.4288 -3.4108 -3.4025 -3.3859 -3.3813 -2.9345 -2.9344 -2.8944 -2.8920 -2.8776 -2.8776 -2.7634 -2.7577 -2.7356 -2.7219 -2.6385 -2.6344 -2.6203 -2.6183 -2.6170 -2.6088 -2.6032 -2.5847 6.1038 6.1038 6.6220 6.6221 8.2064 8.2065 9.3428 9.3428 10.6838 10.6847 10.8627 10.8641 11.1146 11.1155 11.2805 11.2805 11.8169 11.8173 11.9820 11.9822 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 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 ( 27154 PWs) bands (ev): -43.0611 -43.0611 -43.0609 -43.0609 -43.0609 -43.0609 -24.6957 -24.6957 -24.6556 -24.6556 -24.6542 -24.6542 -23.1902 -23.1902 -23.1858 -23.1858 -23.1746 -23.1746 -23.1472 -23.1472 -23.1402 -23.1402 -23.1364 -23.1364 -23.1312 -23.1312 -23.1213 -23.1213 -23.1121 -23.1121 -8.3136 -8.3135 -8.2480 -8.2477 -8.2325 -8.2322 -6.9245 -6.9196 -6.8860 -6.8784 -6.8309 -6.8222 -6.8009 -6.7891 -6.7543 -6.7499 -6.7237 -6.7178 -6.7017 -6.6906 -6.6741 -6.6669 -6.6345 -6.6273 -4.4407 -4.4385 -4.4294 -4.4287 -4.3066 -4.3062 -4.2318 -4.2296 -4.1937 -4.1925 -4.0981 -4.0950 -3.9938 -3.9923 -3.9765 -3.9737 -3.7656 -3.7550 -3.6260 -3.6151 -3.5887 -3.5789 -3.5764 -3.5738 -3.4695 -3.4530 -3.4448 -3.4404 -3.4111 -3.4090 -2.8897 -2.8866 -2.8495 -2.8410 -2.8298 -2.8271 -2.7862 -2.7733 -2.7231 -2.7119 -2.7044 -2.6901 -2.6325 -2.6274 -2.6213 -2.6151 -2.5920 -2.5879 6.3551 6.3552 7.7046 7.7050 7.7284 7.7289 10.1024 10.1030 10.2887 10.2894 10.6472 10.6475 10.8497 10.8501 10.9665 10.9676 11.6252 11.6273 11.7519 11.7530 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 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 0.1482 ( 27132 PWs) bands (ev): -43.0610 -43.0610 -43.0610 -43.0610 -43.0609 -43.0609 -24.6899 -24.6899 -24.6728 -24.6728 -24.6428 -24.6428 -23.1923 -23.1923 -23.1829 -23.1829 -23.1761 -23.1761 -23.1476 -23.1476 -23.1414 -23.1414 -23.1348 -23.1347 -23.1264 -23.1264 -23.1237 -23.1237 -23.1138 -23.1138 -8.3041 -8.3039 -8.2753 -8.2751 -8.2143 -8.2142 -6.9278 -6.9243 -6.8868 -6.8785 -6.8225 -6.8202 -6.7970 -6.7908 -6.7558 -6.7485 -6.7135 -6.7045 -6.6991 -6.6922 -6.6865 -6.6817 -6.6352 -6.6282 -4.4800 -4.4785 -4.3771 -4.3753 -4.3061 -4.3043 -4.2739 -4.2718 -4.1925 -4.1896 -4.0820 -4.0813 -4.0488 -4.0453 -3.8565 -3.8546 -3.7614 -3.7464 -3.6868 -3.6777 -3.6326 -3.6154 -3.5261 -3.5015 -3.4740 -3.4618 -3.4520 -3.4387 -3.4244 -3.4176 -2.8738 -2.8728 -2.8560 -2.8481 -2.8402 -2.8292 -2.7968 -2.7870 -2.7456 -2.7338 -2.6834 -2.6705 -2.6373 -2.6226 -2.6093 -2.6037 -2.5926 -2.5868 6.5251 6.5251 7.0110 7.0111 8.5357 8.5358 9.5065 9.5068 10.3227 10.3232 10.6656 10.6664 10.8596 10.8612 11.3400 11.3410 11.6380 11.6396 11.8896 11.8905 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 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 ( 27172 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6700 -24.6700 -24.6432 -24.6432 -24.6380 -24.6380 -23.2045 -23.2045 -23.1926 -23.1926 -23.1839 -23.1839 -23.1569 -23.1569 -23.1545 -23.1545 -23.1432 -23.1431 -23.1371 -23.1370 -23.1266 -23.1266 -23.1189 -23.1189 -8.2495 -8.2492 -8.2292 -8.2288 -8.1969 -8.1966 -6.9506 -6.9494 -6.8489 -6.8464 -6.7994 -6.7944 -6.7612 -6.7555 -6.7240 -6.7224 -6.7134 -6.7081 -6.6571 -6.6545 -6.6112 -6.6101 -6.5479 -6.5434 -4.4324 -4.4308 -4.4062 -4.4047 -4.3006 -4.2962 -4.2475 -4.2424 -4.1912 -4.1899 -4.1302 -4.1261 -4.0843 -4.0832 -3.9873 -3.9859 -3.8682 -3.8657 -3.7939 -3.7757 -3.7101 -3.6946 -3.6624 -3.6404 -3.5739 -3.5437 -3.4972 -3.4913 -3.4669 -3.4581 -2.8400 -2.8350 -2.8062 -2.8029 -2.7807 -2.7759 -2.7533 -2.7467 -2.7430 -2.7393 -2.7294 -2.7255 -2.6516 -2.6443 -2.6042 -2.6023 -2.5655 -2.5630 7.4699 7.4703 8.5269 8.5275 8.6169 8.6175 9.0316 9.0321 9.7819 9.7834 9.9927 9.9930 10.8014 10.8025 11.0297 11.0315 11.0535 11.0570 11.6066 11.6095 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 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 0.1482 ( 27174 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6689 -24.6689 -24.6475 -24.6475 -24.6349 -24.6349 -23.2028 -23.2028 -23.1927 -23.1927 -23.1861 -23.1861 -23.1560 -23.1559 -23.1545 -23.1545 -23.1449 -23.1449 -23.1344 -23.1344 -23.1297 -23.1297 -23.1171 -23.1171 -8.2476 -8.2474 -8.2335 -8.2333 -8.1940 -8.1938 -6.9593 -6.9583 -6.8443 -6.8398 -6.7846 -6.7783 -6.7739 -6.7658 -6.7298 -6.7238 -6.7083 -6.7053 -6.6577 -6.6507 -6.6134 -6.6119 -6.5484 -6.5439 -4.4406 -4.4382 -4.4063 -4.4049 -4.2777 -4.2756 -4.2656 -4.2651 -4.1927 -4.1916 -4.1321 -4.1289 -4.0733 -4.0696 -3.9592 -3.9549 -3.9081 -3.9000 -3.7879 -3.7655 -3.7564 -3.7279 -3.6120 -3.5900 -3.5601 -3.5413 -3.5137 -3.4933 -3.4837 -3.4633 -2.8483 -2.8441 -2.8172 -2.8111 -2.7897 -2.7715 -2.7644 -2.7552 -2.7277 -2.7209 -2.7087 -2.7056 -2.6514 -2.6421 -2.5982 -2.5960 -2.5805 -2.5787 7.5852 7.5855 8.0260 8.0263 9.0678 9.0682 9.2650 9.2650 9.4739 9.4750 10.0617 10.0622 10.6304 10.6312 10.9729 10.9740 11.2806 11.2816 11.5786 11.5795 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 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 ( 27173 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6748 -24.6748 -24.6470 -24.6470 -24.6400 -24.6400 -23.1970 -23.1970 -23.1932 -23.1932 -23.1816 -23.1816 -23.1566 -23.1566 -23.1506 -23.1506 -23.1423 -23.1423 -23.1379 -23.1379 -23.1272 -23.1272 -23.1165 -23.1165 -8.2622 -8.2620 -8.2328 -8.2325 -8.1995 -8.1990 -6.9038 -6.9009 -6.8893 -6.8862 -6.8011 -6.7971 -6.7871 -6.7807 -6.7348 -6.7270 -6.6939 -6.6872 -6.6539 -6.6538 -6.6399 -6.6393 -6.5832 -6.5832 -4.4338 -4.4312 -4.4305 -4.4289 -4.2905 -4.2882 -4.2387 -4.2371 -4.2248 -4.2223 -4.0864 -4.0808 -4.0529 -4.0499 -3.9849 -3.9845 -3.8127 -3.8076 -3.7910 -3.7898 -3.6747 -3.6655 -3.6463 -3.6307 -3.5367 -3.5110 -3.4915 -3.4759 -3.4718 -3.4531 -2.8400 -2.8329 -2.8246 -2.8204 -2.7816 -2.7691 -2.7650 -2.7622 -2.7510 -2.7443 -2.7128 -2.7099 -2.6422 -2.6408 -2.6330 -2.6280 -2.5742 -2.5713 7.1294 7.1295 8.3213 8.3220 8.3454 8.3463 9.6503 9.6516 9.8752 9.8758 10.2608 10.2617 10.7044 10.7045 10.7646 10.7658 11.2902 11.2914 11.5227 11.5230 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 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 0.1482 ( 27184 PWs) bands (ev): -43.0610 -43.0610 -43.0610 -43.0610 -43.0609 -43.0609 -24.6717 -24.6717 -24.6552 -24.6552 -24.6348 -24.6348 -23.1963 -23.1963 -23.1916 -23.1916 -23.1847 -23.1847 -23.1547 -23.1547 -23.1519 -23.1519 -23.1414 -23.1414 -23.1385 -23.1385 -23.1277 -23.1277 -23.1159 -23.1159 -8.2579 -8.2577 -8.2424 -8.2420 -8.1939 -8.1935 -6.9064 -6.9028 -6.8952 -6.8892 -6.8002 -6.7940 -6.7738 -6.7686 -6.7507 -6.7429 -6.6837 -6.6762 -6.6502 -6.6458 -6.6361 -6.6336 -6.5977 -6.5957 -4.4627 -4.4607 -4.3772 -4.3752 -4.3109 -4.3098 -4.2991 -4.2965 -4.1597 -4.1570 -4.1108 -4.1076 -4.0509 -4.0444 -3.9322 -3.9291 -3.8462 -3.8393 -3.7920 -3.7792 -3.7385 -3.7181 -3.5914 -3.5707 -3.5216 -3.5105 -3.4976 -3.4865 -3.4734 -3.4716 -2.8470 -2.8379 -2.8224 -2.8110 -2.7988 -2.7904 -2.7825 -2.7760 -2.7338 -2.7221 -2.6926 -2.6850 -2.6519 -2.6493 -2.6321 -2.6244 -2.5786 -2.5706 7.2771 7.2771 7.7014 7.7015 9.0749 9.0751 9.6583 9.6602 9.7983 9.8001 10.0782 10.0792 10.3843 10.3846 10.8279 10.8287 11.3297 11.3310 11.7378 11.7379 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 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 ( 27191 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6585 -24.6585 -24.6451 -24.6451 -24.6307 -24.6307 -23.2053 -23.2053 -23.1984 -23.1984 -23.1872 -23.1872 -23.1591 -23.1591 -23.1542 -23.1542 -23.1461 -23.1460 -23.1419 -23.1419 -23.1280 -23.1280 -23.1227 -23.1227 -8.2408 -8.2406 -8.2038 -8.2035 -8.1846 -8.1841 -6.9103 -6.9103 -6.8484 -6.8475 -6.8256 -6.8228 -6.7431 -6.7403 -6.7223 -6.7157 -6.6790 -6.6765 -6.6713 -6.6662 -6.5999 -6.5998 -6.5477 -6.5441 -4.4136 -4.4135 -4.3667 -4.3626 -4.3264 -4.3208 -4.2489 -4.2475 -4.2141 -4.2137 -4.1829 -4.1794 -4.0385 -4.0333 -4.0188 -4.0187 -3.8901 -3.8860 -3.7660 -3.7546 -3.7524 -3.7352 -3.6632 -3.6609 -3.6246 -3.6231 -3.5172 -3.5048 -3.4913 -3.4839 -2.8293 -2.8290 -2.8064 -2.8051 -2.7934 -2.7880 -2.7505 -2.7460 -2.7170 -2.7094 -2.7090 -2.7020 -2.6593 -2.6526 -2.6360 -2.6344 -2.5605 -2.5589 8.2440 8.2441 8.5322 8.5322 9.0712 9.0722 9.2694 9.2706 9.4099 9.4101 9.6807 9.6811 9.8906 9.8914 10.6574 10.6580 11.2362 11.2366 11.6759 11.6761 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 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 0.1482 ( 27166 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6600 -24.6600 -24.6412 -24.6412 -24.6331 -24.6331 -23.2066 -23.2066 -23.1954 -23.1954 -23.1885 -23.1885 -23.1567 -23.1567 -23.1542 -23.1542 -23.1474 -23.1474 -23.1412 -23.1412 -23.1358 -23.1358 -23.1170 -23.1170 -8.2338 -8.2335 -8.2169 -8.2164 -8.1785 -8.1781 -6.9171 -6.9162 -6.8451 -6.8441 -6.8233 -6.8196 -6.7666 -6.7604 -6.7011 -6.6981 -6.6860 -6.6825 -6.6490 -6.6422 -6.5999 -6.5978 -6.5625 -6.5588 -4.3978 -4.3965 -4.3635 -4.3613 -4.3167 -4.3149 -4.2905 -4.2834 -4.2578 -4.2510 -4.1305 -4.1249 -4.0642 -4.0596 -3.9758 -3.9682 -3.9124 -3.9039 -3.7924 -3.7833 -3.7589 -3.7475 -3.6325 -3.6202 -3.5896 -3.5779 -3.5377 -3.5194 -3.5143 -3.5010 -2.8448 -2.8386 -2.8328 -2.8267 -2.7823 -2.7718 -2.7488 -2.7412 -2.7142 -2.7105 -2.6837 -2.6772 -2.6622 -2.6546 -2.6274 -2.6211 -2.5796 -2.5750 8.3144 8.3146 8.6248 8.6256 8.7535 8.7540 9.0814 9.0822 9.6202 9.6212 9.8301 9.8315 10.0503 10.0517 10.7300 10.7307 11.0966 11.0974 11.3979 11.3992 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 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 0.2309-0.1482 ( 27132 PWs) bands (ev): -43.0610 -43.0610 -43.0610 -43.0610 -43.0609 -43.0609 -24.6896 -24.6896 -24.6732 -24.6732 -24.6426 -24.6426 -23.1931 -23.1931 -23.1809 -23.1809 -23.1776 -23.1776 -23.1447 -23.1447 -23.1438 -23.1438 -23.1352 -23.1352 -23.1290 -23.1289 -23.1185 -23.1185 -23.1163 -23.1163 -8.3030 -8.3029 -8.2769 -8.2767 -8.2138 -8.2137 -6.9252 -6.9207 -6.8870 -6.8789 -6.8215 -6.8151 -6.8118 -6.8046 -6.7362 -6.7352 -6.7193 -6.7160 -6.7138 -6.7078 -6.6610 -6.6596 -6.6435 -6.6358 -4.4803 -4.4785 -4.3760 -4.3740 -4.3293 -4.3277 -4.2294 -4.2280 -4.2058 -4.2031 -4.0911 -4.0882 -4.0549 -4.0533 -3.8370 -3.8335 -3.7706 -3.7546 -3.6840 -3.6677 -3.6514 -3.6383 -3.5381 -3.5071 -3.4615 -3.4577 -3.4452 -3.4342 -3.4230 -3.4082 -2.8757 -2.8747 -2.8576 -2.8457 -2.8336 -2.8304 -2.7861 -2.7832 -2.7601 -2.7472 -2.6637 -2.6537 -2.6445 -2.6331 -2.6272 -2.6211 -2.5837 -2.5706 6.5287 6.5288 7.0068 7.0068 8.5295 8.5296 9.5254 9.5258 10.2665 10.2678 10.6934 10.6941 10.9656 10.9675 11.3403 11.3406 11.5816 11.5824 11.7652 11.7674 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 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 0.4619-0.1482 ( 27174 PWs) bands (ev): -43.0610 -43.0610 -43.0609 -43.0609 -43.0609 -43.0609 -24.6683 -24.6683 -24.6489 -24.6489 -24.6340 -24.6340 -23.2042 -23.2042 -23.1912 -23.1912 -23.1854 -23.1854 -23.1574 -23.1574 -23.1537 -23.1537 -23.1456 -23.1456 -23.1359 -23.1359 -23.1256 -23.1256 -23.1190 -23.1190 -8.2439 -8.2436 -8.2385 -8.2383 -8.1928 -8.1925 -6.9562 -6.9550 -6.8453 -6.8390 -6.7977 -6.7898 -6.7601 -6.7537 -6.7396 -6.7377 -6.7046 -6.6991 -6.6528 -6.6510 -6.6142 -6.6112 -6.5475 -6.5428 -4.4478 -4.4452 -4.3797 -4.3778 -4.3225 -4.3208 -4.2583 -4.2533 -4.1600 -4.1575 -4.1264 -4.1249 -4.0995 -4.0963 -3.9605 -3.9568 -3.8773 -3.8758 -3.8158 -3.8095 -3.7482 -3.7401 -3.6007 -3.5787 -3.5555 -3.5362 -3.5153 -3.5000 -3.4750 -3.4629 -2.8379 -2.8344 -2.8297 -2.8258 -2.7888 -2.7712 -2.7449 -2.7376 -2.7284 -2.7191 -2.7100 -2.7022 -2.6740 -2.6710 -2.6066 -2.6016 -2.5692 -2.5601 7.6222 7.6225 7.9696 7.9700 9.0641 9.0650 9.1783 9.1785 9.7062 9.7067 9.9789 9.9792 10.5599 10.5618 11.0480 11.0498 11.3325 11.3343 11.4481 11.4485 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 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 -1.7651 ev ! total energy = -650.06423070 Ry Harris-Foulkes estimate = -650.06423070 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -463.70932169 Ry hartree contribution = 274.62987323 Ry xc contribution = -135.93175639 Ry ewald contribution = -325.05302586 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiBF4.save init_run : 8.22s CPU 4.69s WALL ( 1 calls) electrons : 149.32s CPU 102.60s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 4.17s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 122.02s CPU 88.37s WALL ( 8 calls) sum_band : 26.08s CPU 13.50s WALL ( 8 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 9 calls) v_h : 0.03s CPU 0.01s WALL ( 9 calls) v_xc : 0.18s CPU 0.09s WALL ( 9 calls) newd : 0.60s CPU 0.32s WALL ( 9 calls) mix_rho : 0.26s CPU 0.14s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.21s WALL ( 204 calls) cegterg : 119.18s CPU 86.89s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.33s WALL ( 96 calls) addusdens : 0.39s CPU 0.24s WALL ( 8 calls) Called by *egterg: h_psi : 85.80s CPU 55.78s WALL ( 457 calls) s_psi : 3.75s CPU 2.72s WALL ( 457 calls) g_psi : 0.14s CPU 0.11s WALL ( 349 calls) cdiaghg : 19.98s CPU 18.97s WALL ( 445 calls) cegterg:over : 4.65s CPU 4.64s WALL ( 349 calls) cegterg:upda : 4.74s CPU 3.84s WALL ( 349 calls) cegterg:last : 1.27s CPU 1.28s WALL ( 96 calls) cdiaghg:chol : 0.77s CPU 0.79s WALL ( 445 calls) cdiaghg:inve : 0.57s CPU 0.56s WALL ( 445 calls) cdiaghg:para : 1.40s CPU 1.36s WALL ( 890 calls) Called by h_psi: h_psi:vloc : 76.14s CPU 48.85s WALL ( 457 calls) h_psi:vnl : 9.40s CPU 6.75s WALL ( 457 calls) add_vuspsi : 4.34s CPU 3.08s WALL ( 457 calls) General routines calbec : 7.99s CPU 5.16s WALL ( 553 calls) fft : 0.66s CPU 0.35s WALL ( 167 calls) fftw : 94.12s CPU 57.74s WALL ( 161884 calls) Parallel routines fft_scatter : 60.22s CPU 39.60s WALL ( 162051 calls) PWSCF : 2m46.99s CPU 1m58.87s WALL This run was terminated on: 20:46:27 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=