Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:46 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 11 2748 2748 401 Max 43 43 12 2759 2759 414 Sum 1527 1527 429 99103 99103 14791 bravais-lattice index = 14 lattice parameter (alat) = 6.1843 a.u. unit-cell volume = 701.7314 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 6.184317 celldm(2)= 1.225753 celldm(3)= 2.420430 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.225753 0.000000 ) a(3) = ( 0.000000 0.000000 2.420430 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.815825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.413150 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 4 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 Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6128766 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6128766 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6128766 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6128766 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1377166), wk = 0.0158730 k( 3) = ( 0.0000000 0.1359708 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1359708 0.1377166), wk = 0.0317460 k( 5) = ( 0.0000000 0.2719416 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2719416 0.1377166), wk = 0.0317460 k( 7) = ( 0.0000000 -0.4079124 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4079124 0.1377166), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1377166), wk = 0.0317460 k( 11) = ( 0.1428571 0.1359708 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1359708 0.1377166), wk = 0.0634921 k( 13) = ( 0.1428571 0.2719416 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2719416 0.1377166), wk = 0.0634921 k( 15) = ( 0.1428571 -0.4079124 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4079124 0.1377166), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1377166), wk = 0.0317460 k( 19) = ( 0.2857143 0.1359708 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1359708 0.1377166), wk = 0.0634921 k( 21) = ( 0.2857143 0.2719416 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2719416 0.1377166), wk = 0.0634921 k( 23) = ( 0.2857143 -0.4079124 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4079124 0.1377166), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1377166), wk = 0.0317460 k( 27) = ( 0.4285714 0.1359708 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1359708 0.1377166), wk = 0.0634921 k( 29) = ( 0.4285714 0.2719416 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2719416 0.1377166), wk = 0.0634921 k( 31) = ( 0.4285714 -0.4079124 -0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4079124 0.1377166), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0634921 k( 13) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0634921 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0634921 k( 21) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0634921 k( 23) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0634921 k( 29) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0634921 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 Dense grid: 99103 G-vectors FFT dimensions: ( 40, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 704, 64) NL pseudopotentials 1.03 Mb ( 352, 192) Each V/rho on FFT grid 0.09 Mb ( 6000) Each G-vector array 0.02 Mb ( 2750) G-vector shells 0.01 Mb ( 1396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 704, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.38 Mb ( 192, 2, 64) Arrays for rho mixing 0.73 Mb ( 6000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.76688, renormalised to 54.00000 Starting wfc are 52 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.2 secs per-process dynamical memory: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 19.5 secs total energy = -369.93118709 Ry Harris-Foulkes estimate = -371.93684160 Ry estimated scf accuracy < 2.47336269 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 5.4 total cpu time spent up to now is 31.0 secs total energy = -368.58219953 Ry Harris-Foulkes estimate = -373.70810069 Ry estimated scf accuracy < 15.62751820 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 4.9 total cpu time spent up to now is 41.9 secs total energy = -371.35017438 Ry Harris-Foulkes estimate = -371.54760163 Ry estimated scf accuracy < 0.69281886 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.7 total cpu time spent up to now is 49.0 secs total energy = -371.39363824 Ry Harris-Foulkes estimate = -371.41589314 Ry estimated scf accuracy < 0.12864609 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 5.1 total cpu time spent up to now is 57.1 secs total energy = -371.37842565 Ry Harris-Foulkes estimate = -371.40311543 Ry estimated scf accuracy < 0.06170750 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 5.1 total cpu time spent up to now is 66.3 secs total energy = -371.39088415 Ry Harris-Foulkes estimate = -371.39118445 Ry estimated scf accuracy < 0.00124743 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 7.7 total cpu time spent up to now is 78.1 secs total energy = -371.39226681 Ry Harris-Foulkes estimate = -371.39236574 Ry estimated scf accuracy < 0.00037976 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 3.1 total cpu time spent up to now is 85.6 secs total energy = -371.39228919 Ry Harris-Foulkes estimate = -371.39231659 Ry estimated scf accuracy < 0.00006521 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.5 total cpu time spent up to now is 93.5 secs total energy = -371.39230221 Ry Harris-Foulkes estimate = -371.39230262 Ry estimated scf accuracy < 0.00000133 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 4.3 total cpu time spent up to now is 102.7 secs total energy = -371.39230269 Ry Harris-Foulkes estimate = -371.39230277 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 3.3 total cpu time spent up to now is 110.8 secs total energy = -371.39230274 Ry Harris-Foulkes estimate = -371.39230275 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 3.7 total cpu time spent up to now is 118.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12351 PWs) bands (ev): -46.6037 -46.6037 -46.4952 -46.4952 -37.5078 -37.5078 -37.5065 -37.5065 -23.4563 -23.4563 -23.2592 -23.2592 -22.8469 -22.8469 -22.7743 -22.7743 -22.6655 -22.6655 -22.4203 -22.4203 -8.3004 -8.3004 -7.9878 -7.9878 -4.8477 -4.8477 -3.9246 -3.9246 2.8550 2.8550 3.2893 3.2893 3.5455 3.5455 3.9751 3.9751 4.7317 4.7317 4.8099 4.8099 6.0956 6.0956 6.2817 6.2817 6.3522 6.3522 6.3857 6.3857 7.5476 7.5476 9.1196 9.1196 10.4788 10.4788 11.0709 11.0709 11.5803 11.5803 11.7391 11.7391 11.8599 11.8599 12.4716 12.4716 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 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1377 ( 12362 PWs) bands (ev): -46.6037 -46.6037 -46.4952 -46.4952 -37.5079 -37.5079 -37.5064 -37.5064 -23.4563 -23.4563 -23.2592 -23.2592 -22.8469 -22.8469 -22.7743 -22.7743 -22.6655 -22.6655 -22.4203 -22.4203 -8.2579 -8.2579 -8.0400 -8.0400 -4.8267 -4.8267 -3.9246 -3.9246 2.4312 2.4312 3.5326 3.5326 3.8888 3.8888 3.9977 3.9977 4.6349 4.6349 4.9180 4.9180 6.0474 6.0474 6.1552 6.1552 6.2965 6.2965 6.3670 6.3670 7.5111 7.5111 9.0893 9.0893 10.4791 10.4791 11.0037 11.0037 11.7589 11.7589 11.8334 11.8334 11.9268 11.9268 12.6739 12.6739 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360-0.0000 ( 12361 PWs) bands (ev): -46.5963 -46.5963 -46.5023 -46.5023 -37.5077 -37.5077 -37.5065 -37.5065 -23.4507 -23.4507 -23.2839 -23.2839 -22.8396 -22.8396 -22.7729 -22.7729 -22.6524 -22.6524 -22.4395 -22.4395 -8.2610 -8.2610 -7.9901 -7.9901 -4.6528 -4.6528 -3.8141 -3.8141 2.8212 2.8212 2.9544 2.9544 3.7001 3.7001 3.8066 3.8066 4.7641 4.7641 4.8228 4.8228 5.7724 5.7724 6.0767 6.0767 6.3010 6.3010 6.4439 6.4439 7.2333 7.2333 7.9999 7.9999 10.9681 10.9681 10.9772 10.9772 11.5310 11.5310 12.0050 12.0050 12.3540 12.3540 12.6705 12.6705 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360 0.1377 ( 12360 PWs) bands (ev): -46.5963 -46.5963 -46.5023 -46.5023 -37.5077 -37.5077 -37.5064 -37.5064 -23.4507 -23.4507 -23.2839 -23.2839 -22.8395 -22.8395 -22.7729 -22.7729 -22.6524 -22.6524 -22.4395 -22.4395 -8.2248 -8.2248 -8.0333 -8.0333 -4.6368 -4.6368 -3.8140 -3.8140 2.4877 2.4877 3.2722 3.2722 3.5877 3.5877 4.0032 4.0032 4.6716 4.6716 4.9232 4.9232 5.6251 5.6251 6.1199 6.1199 6.3169 6.3169 6.4819 6.4819 7.2057 7.2057 7.9872 7.9872 10.9607 10.9607 11.0142 11.0142 11.6475 11.6475 11.8330 11.8330 12.2760 12.2760 12.9802 12.9802 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719-0.0000 ( 12358 PWs) bands (ev): -46.5762 -46.5762 -46.5219 -46.5219 -37.5073 -37.5073 -37.5066 -37.5066 -23.4314 -23.4314 -23.3388 -23.3388 -22.8224 -22.8224 -22.7804 -22.7804 -22.6103 -22.6103 -22.4887 -22.4887 -8.1670 -8.1670 -8.0102 -8.0102 -4.1745 -4.1745 -3.6345 -3.6345 2.5453 2.5453 2.5922 2.5922 3.7716 3.7716 3.8064 3.8064 4.8275 4.8275 4.8484 4.8484 5.1692 5.1692 5.9102 5.9102 6.1588 6.1588 6.2554 6.2554 6.2778 6.2778 6.7211 6.7211 11.0055 11.0055 11.4732 11.4732 11.8661 11.8661 12.7104 12.7104 12.8361 12.8362 13.0196 13.0196 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719 0.1377 ( 12343 PWs) bands (ev): -46.5762 -46.5762 -46.5219 -46.5219 -37.5073 -37.5073 -37.5065 -37.5065 -23.4314 -23.4314 -23.3388 -23.3388 -22.8224 -22.8224 -22.7804 -22.7804 -22.6103 -22.6103 -22.4887 -22.4887 -8.1466 -8.1466 -8.0328 -8.0328 -4.1686 -4.1686 -3.6352 -3.6352 2.5754 2.5754 2.9099 2.9099 3.1864 3.1864 3.8106 3.8106 4.7607 4.7607 4.9140 4.9140 5.1040 5.1040 6.0937 6.0937 6.2715 6.2715 6.2785 6.2785 6.4127 6.4127 6.7102 6.7102 11.0663 11.0663 11.5642 11.5642 11.8469 11.8469 12.2289 12.2289 12.6956 12.6956 12.8271 12.8271 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 0.9656 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4079 0.0000 ( 12368 PWs) bands (ev): -46.5489 -46.5489 -46.5489 -46.5489 -37.5068 -37.5068 -37.5068 -37.5068 -23.3934 -23.3934 -23.3934 -23.3934 -22.8002 -22.8002 -22.8002 -22.8002 -22.5505 -22.5505 -22.5505 -22.5505 -8.0701 -8.0701 -8.0701 -8.0701 -3.7267 -3.7267 -3.7267 -3.7267 2.4013 2.4013 2.4013 2.4013 3.8980 3.8980 3.8980 3.8980 4.8597 4.8597 4.8597 4.8597 5.0968 5.0968 5.0968 5.0968 5.9576 5.9576 5.9576 5.9576 6.3723 6.3723 6.3723 6.3723 11.2319 11.2319 11.2319 11.2319 12.5301 12.5301 12.5301 12.5301 13.2549 13.2549 13.2549 13.2549 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4079 0.1377 ( 12378 PWs) bands (ev): -46.5489 -46.5489 -46.5489 -46.5489 -37.5068 -37.5068 -37.5068 -37.5068 -23.3934 -23.3934 -23.3934 -23.3934 -22.8002 -22.8002 -22.8002 -22.8002 -22.5505 -22.5505 -22.5505 -22.5505 -8.0702 -8.0702 -8.0702 -8.0702 -3.7274 -3.7274 -3.7274 -3.7274 2.6367 2.6367 2.6367 2.6367 3.4003 3.4003 3.4003 3.4003 4.8557 4.8557 4.8557 4.8557 5.2024 5.2024 5.2024 5.2024 6.2117 6.2117 6.2117 6.2117 6.3804 6.3804 6.3804 6.3804 11.2968 11.2968 11.2968 11.2968 12.5061 12.5061 12.5061 12.5061 12.6633 12.6633 12.6633 12.6633 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 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 = 0.1429-0.0000-0.0000 ( 12342 PWs) bands (ev): -46.5960 -46.5960 -46.4981 -46.4981 -37.5072 -37.5072 -37.5060 -37.5060 -23.4574 -23.4574 -23.2810 -23.2810 -22.8476 -22.8476 -22.7730 -22.7730 -22.6791 -22.6791 -22.4405 -22.4405 -8.2012 -8.2012 -7.9217 -7.9217 -4.7517 -4.7517 -3.9104 -3.9104 2.8209 2.8209 3.3917 3.3917 3.6676 3.6676 4.0711 4.0711 4.1674 4.1674 4.3774 4.3774 5.9293 5.9293 6.3173 6.3173 6.3277 6.3277 6.9048 6.9048 7.2901 7.2901 8.7881 8.7881 10.2747 10.2747 11.2537 11.2537 11.6211 11.6211 12.1253 12.1254 12.2669 12.2669 12.4008 12.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1377 ( 12389 PWs) bands (ev): -46.5960 -46.5960 -46.4981 -46.4981 -37.5072 -37.5072 -37.5060 -37.5060 -23.4574 -23.4574 -23.2810 -23.2810 -22.8476 -22.8476 -22.7730 -22.7730 -22.6791 -22.6791 -22.4405 -22.4405 -8.1675 -8.1675 -7.9622 -7.9622 -4.7369 -4.7369 -3.9106 -3.9106 2.5610 2.5610 3.6580 3.6580 3.7861 3.7861 4.0808 4.0808 4.1054 4.1054 4.3663 4.3663 5.8662 5.8662 6.3378 6.3378 6.3499 6.3499 6.7556 6.7556 7.4113 7.4113 8.7855 8.7855 10.2232 10.2232 11.3006 11.3006 11.6310 11.6310 12.1060 12.1060 12.2659 12.2659 12.2696 12.2696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1360-0.0000 ( 12373 PWs) bands (ev): -46.5892 -46.5892 -46.5045 -46.5045 -37.5071 -37.5071 -37.5060 -37.5060 -23.4534 -23.4534 -23.3015 -23.3015 -22.8638 -22.8638 -22.7574 -22.7574 -22.6655 -22.6655 -22.4532 -22.4532 -8.1634 -8.1634 -7.9207 -7.9207 -4.5579 -4.5579 -3.7928 -3.7928 2.8297 2.8297 3.1079 3.1079 3.7006 3.7006 3.8417 3.8417 4.2200 4.2200 4.3823 4.3823 5.7889 5.7889 5.9532 5.9532 6.2592 6.2592 6.9148 6.9148 6.9483 6.9483 7.9284 7.9284 10.6095 10.6095 11.1432 11.1432 11.9422 11.9422 12.0162 12.0162 12.6736 12.6737 12.7669 12.8574 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 0.0895 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1360 0.1377 ( 12382 PWs) bands (ev): -46.5892 -46.5892 -46.5045 -46.5045 -37.5071 -37.5071 -37.5060 -37.5060 -23.4534 -23.4534 -23.3015 -23.3015 -22.8638 -22.8638 -22.7574 -22.7574 -22.6655 -22.6655 -22.4532 -22.4532 -8.1347 -8.1347 -7.9544 -7.9544 -4.5465 -4.5465 -3.7927 -3.7927 2.6194 2.6194 3.3362 3.3362 3.6714 3.6714 3.9265 3.9265 4.1497 4.1497 4.3603 4.3603 5.7122 5.7122 5.9966 5.9966 6.3119 6.3119 6.8916 6.8916 7.0171 7.0171 7.9070 7.9070 10.6533 10.6533 11.1108 11.1108 11.8996 11.8996 11.9753 11.9753 12.5874 12.5874 12.6553 12.6553 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 0.5150 0.5150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2719-0.0000 ( 12378 PWs) bands (ev): -46.5710 -46.5710 -46.5221 -46.5221 -37.5067 -37.5067 -37.5061 -37.5061 -23.4396 -23.4396 -23.3477 -23.3477 -22.8772 -22.8772 -22.7578 -22.7578 -22.6193 -22.6193 -22.4853 -22.4853 -8.0736 -8.0736 -7.9326 -7.9326 -4.0857 -4.0857 -3.5917 -3.5917 2.6915 2.6915 2.7057 2.7057 3.6719 3.6719 3.7223 3.7223 4.2522 4.2522 4.3726 4.3726 5.1876 5.1876 5.8821 5.8821 5.9427 5.9427 6.1021 6.1021 6.6446 6.6446 6.8050 6.8050 11.2100 11.2100 11.4900 11.4900 11.8199 11.8199 12.5359 12.5359 12.7724 12.7724 13.2182 13.2182 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2719 0.1377 ( 12367 PWs) bands (ev): -46.5710 -46.5710 -46.5221 -46.5221 -37.5067 -37.5067 -37.5060 -37.5060 -23.4396 -23.4396 -23.3477 -23.3477 -22.8772 -22.8772 -22.7578 -22.7578 -22.6193 -22.6193 -22.4853 -22.4853 -8.0575 -8.0575 -7.9504 -7.9504 -4.0815 -4.0815 -3.5918 -3.5918 2.7019 2.7019 2.9381 2.9381 3.2862 3.2862 3.7510 3.7510 4.2347 4.2347 4.3367 4.3367 5.1213 5.1213 5.9645 5.9645 6.0268 6.0268 6.2006 6.2006 6.7210 6.7210 6.7890 6.7890 11.1415 11.1415 11.6273 11.6273 11.7771 11.7771 12.5708 12.5708 12.6907 12.6907 13.1257 13.1257 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 0.1002 0.1002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4079 0.0000 ( 12394 PWs) bands (ev): -46.5464 -46.5464 -46.5464 -46.5464 -37.5063 -37.5063 -37.5063 -37.5063 -23.4224 -23.4224 -23.3806 -23.3806 -22.8795 -22.8795 -22.7639 -22.7639 -22.5846 -22.5846 -22.5117 -22.5117 -7.9844 -7.9844 -7.9828 -7.9828 -3.6599 -3.6599 -3.6517 -3.6517 2.5393 2.5393 2.5452 2.5452 3.7545 3.7545 3.7573 3.7573 4.2853 4.2853 4.2937 4.2937 5.0890 5.0890 5.0937 5.0937 5.9290 5.9290 5.9296 5.9296 6.4853 6.4853 6.4993 6.4993 11.4874 11.4874 11.4991 11.4991 12.1723 12.1723 12.1729 12.1729 13.3569 13.3569 13.3628 13.3628 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 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 = 0.1429-0.4079 0.1377 ( 12382 PWs) bands (ev): -46.5464 -46.5464 -46.5464 -46.5464 -37.5063 -37.5063 -37.5063 -37.5063 -23.4224 -23.4224 -23.3806 -23.3806 -22.8795 -22.8795 -22.7639 -22.7639 -22.5846 -22.5846 -22.5117 -22.5117 -7.9845 -7.9845 -7.9828 -7.9828 -3.6601 -3.6601 -3.6520 -3.6520 2.7148 2.7148 2.7207 2.7207 3.4194 3.4194 3.4232 3.4232 4.3045 4.3045 4.3158 4.3158 5.1109 5.1109 5.1124 5.1124 6.0417 6.0417 6.0441 6.0441 6.5489 6.5489 6.5637 6.5637 11.4397 11.4397 11.4527 11.4527 12.3472 12.3472 12.3477 12.3477 13.1235 13.1235 13.1293 13.1293 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 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 = 0.2857-0.0000-0.0000 ( 12406 PWs) bands (ev): -46.5755 -46.5755 -46.5077 -46.5077 -37.5058 -37.5058 -37.5049 -37.5049 -23.4594 -23.4594 -23.3395 -23.3395 -22.8498 -22.8498 -22.7817 -22.7817 -22.6806 -22.6806 -22.4922 -22.4922 -7.9634 -7.9634 -7.7736 -7.7736 -4.5094 -4.5094 -3.9072 -3.9072 2.7275 2.7275 2.9321 2.9321 3.5262 3.5262 3.7485 3.7485 3.9859 3.9859 4.3041 4.3041 5.8148 5.8148 6.4736 6.4736 6.5667 6.5667 7.3178 7.3178 7.3921 7.3921 8.0185 8.0185 10.2031 10.2031 11.1690 11.1690 11.2201 11.2201 11.9351 11.9351 12.6904 12.6904 12.7170 12.7170 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 0.0146 0.0146 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1377 ( 12403 PWs) bands (ev): -46.5755 -46.5755 -46.5077 -46.5077 -37.5058 -37.5058 -37.5049 -37.5049 -23.4594 -23.4594 -23.3395 -23.3395 -22.8498 -22.8498 -22.7817 -22.7817 -22.6806 -22.6806 -22.4922 -22.4922 -7.9488 -7.9488 -7.7901 -7.7901 -4.5053 -4.5053 -3.9079 -3.9079 2.7441 2.7441 3.0092 3.0092 3.3848 3.3848 3.7350 3.7350 3.9864 3.9864 4.2985 4.2985 5.7848 5.7848 6.4902 6.4902 6.6890 6.6890 7.3541 7.3541 7.4297 7.4297 8.0148 8.0148 10.2039 10.2039 10.9169 10.9169 11.1282 11.1282 11.9364 11.9364 12.5646 12.5646 12.6860 12.6860 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 0.2293 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1360-0.0000 ( 12383 PWs) bands (ev): -46.5707 -46.5707 -46.5120 -46.5120 -37.5057 -37.5057 -37.5049 -37.5049 -23.4600 -23.4600 -23.3529 -23.3529 -22.8874 -22.8874 -22.7692 -22.7692 -22.6586 -22.6586 -22.4901 -22.4901 -7.9295 -7.9295 -7.7640 -7.7640 -4.3198 -4.3198 -3.7707 -3.7707 2.7797 2.7797 2.9388 2.9388 3.4535 3.4535 3.5128 3.5128 3.9589 3.9589 3.9981 3.9981 5.8067 5.8067 5.9265 5.9265 6.4434 6.4434 6.7607 6.7607 7.3962 7.3962 7.7251 7.7251 10.4251 10.4251 11.0575 11.0575 11.5817 11.5817 11.8974 11.8974 12.9089 12.9089 12.9789 12.9789 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1360 0.1377 ( 12397 PWs) bands (ev): -46.5707 -46.5707 -46.5120 -46.5120 -37.5057 -37.5057 -37.5049 -37.5049 -23.4600 -23.4600 -23.3529 -23.3529 -22.8874 -22.8874 -22.7692 -22.7692 -22.6586 -22.6586 -22.4901 -22.4901 -7.9169 -7.9169 -7.7778 -7.7778 -4.3165 -4.3165 -3.7712 -3.7712 2.8023 2.8023 3.0087 3.0087 3.3581 3.3581 3.5220 3.5220 3.9109 3.9109 3.9498 3.9498 5.8536 5.8536 5.9246 5.9246 6.5702 6.5702 6.7228 6.7228 7.4234 7.4234 7.7201 7.7201 10.4669 10.4669 10.8716 10.8716 11.5556 11.5556 11.9340 11.9340 12.8415 12.8415 12.9211 12.9211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2719-0.0000 ( 12408 PWs) bands (ev): -46.5580 -46.5580 -46.5241 -46.5241 -37.5054 -37.5054 -37.5049 -37.5049 -23.4588 -23.4588 -23.3841 -23.3841 -22.9203 -22.9203 -22.7898 -22.7898 -22.6024 -22.6024 -22.4927 -22.4927 -7.8511 -7.8511 -7.7541 -7.7541 -3.8682 -3.8682 -3.5107 -3.5107 2.8266 2.8266 2.8660 2.8660 3.1728 3.1728 3.4074 3.4074 3.5525 3.5525 3.8034 3.8034 5.1446 5.1446 5.6509 5.6509 5.8996 5.8996 6.3243 6.3243 6.9044 6.9044 6.9861 6.9861 11.1675 11.1675 11.3452 11.3452 11.7916 11.7916 12.3124 12.3124 12.9230 12.9230 13.3033 13.3033 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 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2719 0.1377 ( 12404 PWs) bands (ev): -46.5580 -46.5580 -46.5241 -46.5241 -37.5054 -37.5054 -37.5049 -37.5049 -23.4588 -23.4588 -23.3841 -23.3841 -22.9203 -22.9203 -22.7898 -22.7898 -22.6024 -22.6024 -22.4927 -22.4927 -7.8440 -7.8440 -7.7617 -7.7617 -3.8668 -3.8668 -3.5106 -3.5106 2.8639 2.8639 2.9136 2.9136 3.2093 3.2093 3.3115 3.3115 3.4956 3.4956 3.7820 3.7820 5.1128 5.1128 5.6141 5.6141 5.9773 5.9773 6.4209 6.4209 6.8508 6.8508 7.0020 7.0020 11.0574 11.0574 11.5818 11.5818 11.7746 11.7746 12.3665 12.3665 13.0583 13.0583 13.3435 13.3435 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 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4079 0.0000 ( 12422 PWs) bands (ev): -46.5408 -46.5408 -46.5408 -46.5408 -37.5051 -37.5051 -37.5051 -37.5051 -23.4551 -23.4551 -23.4036 -23.4036 -22.9283 -22.9283 -22.8043 -22.8043 -22.5716 -22.5716 -22.5001 -22.5001 -7.7813 -7.7813 -7.7792 -7.7792 -3.4987 -3.4987 -3.4885 -3.4885 2.7512 2.7512 2.7740 2.7740 3.2128 3.2128 3.2577 3.2577 3.5649 3.5649 3.5905 3.5905 4.9894 4.9894 4.9916 4.9916 6.0717 6.0717 6.0741 6.0741 6.6569 6.6569 6.6649 6.6649 11.3626 11.3626 11.3852 11.3852 12.2977 12.2977 12.3020 12.3020 13.2845 13.2845 13.2973 13.2973 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 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 = 0.2857-0.4079 0.1377 ( 12386 PWs) bands (ev): -46.5408 -46.5408 -46.5408 -46.5408 -37.5051 -37.5051 -37.5051 -37.5051 -23.4551 -23.4551 -23.4036 -23.4036 -22.9283 -22.9283 -22.8043 -22.8043 -22.5716 -22.5716 -22.5001 -22.5001 -7.7813 -7.7813 -7.7792 -7.7792 -3.4983 -3.4983 -3.4881 -3.4881 2.7862 2.7862 2.8092 2.8092 3.1861 3.1861 3.2255 3.2255 3.5565 3.5565 3.5765 3.5765 4.9408 4.9408 4.9434 4.9434 6.1259 6.1259 6.1296 6.1296 6.6560 6.6560 6.6629 6.6629 11.4285 11.4285 11.4495 11.4495 12.4128 12.4128 12.4135 12.4135 13.3666 13.3666 13.3781 13.3781 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 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 = 0.4286-0.0000-0.0000 ( 12408 PWs) bands (ev): -46.5493 -46.5493 -46.5251 -46.5251 -37.5045 -37.5045 -37.5042 -37.5042 -23.4490 -23.4490 -23.4070 -23.4070 -22.8403 -22.8403 -22.8140 -22.8140 -22.6303 -22.6303 -22.5603 -22.5603 -7.7387 -7.7387 -7.6723 -7.6723 -4.2222 -4.2222 -3.9989 -3.9989 2.2556 2.2556 2.3131 2.3131 3.4094 3.4094 3.6933 3.6933 4.3217 4.3217 4.4508 4.4508 6.0089 6.0089 6.3613 6.3613 6.7928 6.7928 7.3035 7.3035 7.7372 7.7372 7.7437 7.7437 10.2458 10.2458 10.5627 10.5627 11.5913 11.5913 11.8476 11.8476 12.2148 12.2148 12.2967 12.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1377 ( 12406 PWs) bands (ev): -46.5493 -46.5493 -46.5251 -46.5251 -37.5045 -37.5045 -37.5042 -37.5042 -23.4490 -23.4490 -23.4070 -23.4070 -22.8403 -22.8403 -22.8140 -22.8140 -22.6303 -22.6303 -22.5603 -22.5603 -7.7366 -7.7366 -7.6742 -7.6742 -4.2221 -4.2221 -3.9992 -3.9992 2.2538 2.2538 2.2944 2.2944 3.4592 3.4592 3.6653 3.6653 4.3265 4.3265 4.4448 4.4448 5.9830 5.9830 6.4154 6.4154 6.7968 6.7968 7.2931 7.2931 7.6481 7.6481 7.7907 7.7907 10.3063 10.3063 10.5730 10.5730 11.1596 11.1596 12.0008 12.0008 12.5535 12.5535 12.8152 12.8152 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1360-0.0000 ( 12400 PWs) bands (ev): -46.5475 -46.5475 -46.5265 -46.5265 -37.5044 -37.5044 -37.5041 -37.5041 -23.4572 -23.4572 -23.4139 -23.4139 -22.8870 -22.8870 -22.8016 -22.8016 -22.6180 -22.6180 -22.5375 -22.5375 -7.7104 -7.7104 -7.6523 -7.6523 -4.0428 -4.0428 -3.8386 -3.8386 2.2398 2.2398 2.3079 2.3079 3.4285 3.4285 3.6424 3.6424 4.0404 4.0404 4.0969 4.0969 5.8903 5.8903 6.1954 6.1954 6.2650 6.2650 6.6437 6.6437 7.6349 7.6349 7.6600 7.6600 10.6330 10.6330 10.9342 10.9342 11.6310 11.6310 11.9570 11.9570 12.3810 12.3810 12.6286 12.6286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1360 0.1377 ( 12401 PWs) bands (ev): -46.5475 -46.5475 -46.5265 -46.5265 -37.5044 -37.5044 -37.5041 -37.5041 -23.4572 -23.4572 -23.4139 -23.4139 -22.8870 -22.8870 -22.8016 -22.8016 -22.6180 -22.6180 -22.5375 -22.5375 -7.7086 -7.7086 -7.6539 -7.6539 -4.0426 -4.0426 -3.8389 -3.8389 2.2515 2.2515 2.2916 2.2916 3.4787 3.4787 3.6232 3.6232 4.0176 4.0176 4.0556 4.0556 5.9151 5.9151 6.1720 6.1720 6.2894 6.2894 6.6821 6.6821 7.6379 7.6379 7.6573 7.6573 10.6112 10.6112 10.9363 10.9363 11.3044 11.3044 12.0780 12.0780 12.7695 12.7695 12.8594 12.8594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2719-0.0000 ( 12405 PWs) bands (ev): -46.5426 -46.5426 -46.5305 -46.5305 -37.5042 -37.5042 -37.5041 -37.5041 -23.4694 -23.4694 -23.4348 -23.4348 -22.9159 -22.9159 -22.8379 -22.8379 -22.5709 -22.5709 -22.5148 -22.5148 -7.6493 -7.6493 -7.6149 -7.6149 -3.6334 -3.6334 -3.4991 -3.4991 2.1815 2.1815 2.2520 2.2520 3.3790 3.3790 3.4795 3.4795 3.5563 3.5563 3.8004 3.8004 5.0894 5.0894 5.3244 5.3244 6.1594 6.1594 6.4024 6.4024 6.9064 6.9064 7.0077 7.0077 11.5974 11.5975 11.7290 11.7290 11.9220 11.9220 12.0916 12.0916 12.8017 12.8017 12.9264 12.9264 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 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 = 0.4286 0.2719 0.1377 ( 12399 PWs) bands (ev): -46.5426 -46.5426 -46.5305 -46.5305 -37.5042 -37.5042 -37.5041 -37.5041 -23.4694 -23.4694 -23.4348 -23.4348 -22.9159 -22.9159 -22.8379 -22.8379 -22.5709 -22.5709 -22.5148 -22.5148 -7.6482 -7.6482 -7.6159 -7.6159 -3.6332 -3.6332 -3.4993 -3.4993 2.2286 2.2286 2.2639 2.2639 3.2940 3.2940 3.3911 3.3911 3.5904 3.5904 3.7925 3.7925 5.1629 5.1629 5.3201 5.3201 6.1756 6.1756 6.4158 6.4158 6.9259 6.9259 7.0228 7.0228 11.5646 11.5646 11.6683 11.6683 11.8885 11.8885 12.0779 12.0779 12.9954 12.9954 13.1044 13.1045 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 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 = 0.4286-0.4079-0.0000 ( 12388 PWs) bands (ev): -46.5364 -46.5364 -46.5364 -46.5364 -37.5041 -37.5041 -37.5041 -37.5041 -23.4719 -23.4719 -23.4502 -23.4502 -22.9150 -22.9150 -22.8654 -22.8654 -22.5413 -22.5413 -22.5138 -22.5138 -7.6075 -7.6075 -7.6065 -7.6065 -3.3592 -3.3592 -3.3547 -3.3547 2.1590 2.1590 2.1597 2.1597 3.2666 3.2666 3.2713 3.2713 3.6463 3.6463 3.6525 3.6525 4.7825 4.7825 4.7828 4.7828 6.2977 6.2977 6.2997 6.2997 6.5694 6.5694 6.5708 6.5708 11.7294 11.7294 11.7517 11.7517 12.5456 12.5456 12.5536 12.5536 13.0042 13.0042 13.0199 13.0199 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 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 = 0.4286-0.4079 0.1377 ( 12392 PWs) bands (ev): -46.5364 -46.5364 -46.5364 -46.5364 -37.5041 -37.5041 -37.5041 -37.5041 -23.4719 -23.4719 -23.4502 -23.4502 -22.9150 -22.9150 -22.8654 -22.8654 -22.5413 -22.5413 -22.5138 -22.5138 -7.6074 -7.6074 -7.6065 -7.6065 -3.3592 -3.3592 -3.3547 -3.3547 2.2164 2.2164 2.2172 2.2172 3.1120 3.1120 3.1154 3.1154 3.6909 3.6909 3.6962 3.6962 4.8297 4.8297 4.8311 4.8311 6.3189 6.3189 6.3219 6.3219 6.5731 6.5731 6.5739 6.5739 11.8282 11.8282 11.8494 11.8494 12.3864 12.3864 12.3961 12.3961 13.0801 13.0801 13.0809 13.0809 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 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 11.1117 ev ! total energy = -371.39230274 Ry Harris-Foulkes estimate = -371.39230274 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -257.10753096 Ry hartree contribution = 147.91093448 Ry xc contribution = -69.70835495 Ry ewald contribution = -192.48712162 Ry smearing contrib. (-TS) = -0.00022970 Ry convergence has been achieved in 12 iterations Writing output data file LiTiNCl.save init_run : 2.42s CPU 2.54s WALL ( 1 calls) electrons : 112.44s CPU 114.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.08s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 99.40s CPU 101.44s WALL ( 12 calls) sum_band : 11.96s CPU 12.05s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.98s CPU 1.02s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.60s WALL ( 800 calls) cegterg : 93.06s CPU 93.87s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 384 calls) addusdens : 0.58s CPU 0.60s WALL ( 12 calls) Called by *egterg: h_psi : 56.43s CPU 57.24s WALL ( 2241 calls) s_psi : 4.65s CPU 4.65s WALL ( 2241 calls) g_psi : 0.23s CPU 0.21s WALL ( 1825 calls) cdiaghg : 17.94s CPU 18.05s WALL ( 2209 calls) cegterg:over : 4.79s CPU 4.76s WALL ( 1825 calls) cegterg:upda : 4.98s CPU 4.95s WALL ( 1825 calls) cegterg:last : 1.70s CPU 1.65s WALL ( 416 calls) cdiaghg:chol : 1.09s CPU 1.07s WALL ( 2209 calls) cdiaghg:inve : 0.72s CPU 0.69s WALL ( 2209 calls) cdiaghg:para : 1.05s CPU 1.17s WALL ( 4418 calls) Called by h_psi: h_psi:vloc : 47.14s CPU 47.94s WALL ( 2241 calls) h_psi:vnl : 8.95s CPU 8.96s WALL ( 2241 calls) add_vuspsi : 4.40s CPU 4.54s WALL ( 2241 calls) General routines calbec : 5.95s CPU 5.82s WALL ( 2625 calls) fft : 0.06s CPU 0.07s WALL ( 243 calls) fftw : 52.58s CPU 53.23s WALL ( 341120 calls) Parallel routines fft_scatter : 18.68s CPU 18.98s WALL ( 341363 calls) PWSCF : 2m 0.04s CPU 2m 5.49s WALL This run was terminated on: 17: 5:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=