Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:41: 3 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 18 4562 4562 652 Max 67 67 19 4571 4571 658 Sum 2383 2383 657 164377 164377 23583 bravais-lattice index = 14 lattice parameter (alat) = 6.9466 a.u. unit-cell volume = 1163.5397 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 6.946633 celldm(2)= 1.506257 celldm(3)= 2.304407 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 1.506257 0.000000 ) a(3) = ( 0.000000 0.000000 2.304407 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.663897 -0.000000 ) b(3) = ( 0.000000 0.000000 0.433951 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7531284 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1522035 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7531284 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1522035 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1446504), wk = 0.0190476 k( 3) = ( 0.0000000 0.1327795 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1327795 0.1446504), wk = 0.0380952 k( 5) = ( 0.0000000 0.2655590 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2655590 0.1446504), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1446504), wk = 0.0190476 k( 9) = ( 0.1428571 0.1327795 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1327795 0.1446504), wk = 0.0380952 k( 11) = ( 0.1428571 0.2655590 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2655590 0.1446504), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1446504), wk = 0.0190476 k( 15) = ( 0.2857143 0.1327795 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1327795 0.1446504), wk = 0.0380952 k( 17) = ( 0.2857143 0.2655590 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2655590 0.1446504), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1446504), wk = 0.0190476 k( 21) = ( 0.4285714 0.1327795 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1327795 0.1446504), wk = 0.0380952 k( 23) = ( 0.4285714 0.2655590 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2655590 0.1446504), wk = 0.0380952 k( 25) = ( -0.1428571 0.0000000 0.1446504), wk = 0.0190476 k( 26) = ( -0.1428571 -0.1327795 0.1446504), wk = 0.0380952 k( 27) = ( -0.1428571 -0.2655590 0.1446504), wk = 0.0380952 k( 28) = ( -0.2857143 0.0000000 0.1446504), wk = 0.0190476 k( 29) = ( -0.2857143 -0.1327795 0.1446504), wk = 0.0380952 k( 30) = ( -0.2857143 -0.2655590 0.1446504), wk = 0.0380952 k( 31) = ( -0.4285714 0.0000000 0.1446504), wk = 0.0190476 k( 32) = ( -0.4285714 -0.1327795 0.1446504), wk = 0.0380952 k( 33) = ( -0.4285714 -0.2655590 0.1446504), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0190476 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0190476 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 23) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 25) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0190476 k( 26) = ( -0.1428571 -0.2000000 0.3333333), wk = 0.0380952 k( 27) = ( -0.1428571 -0.4000000 0.3333333), wk = 0.0380952 k( 28) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0190476 k( 29) = ( -0.2857143 -0.2000000 0.3333333), wk = 0.0380952 k( 30) = ( -0.2857143 -0.4000000 0.3333333), wk = 0.0380952 k( 31) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0190476 k( 32) = ( -0.4285714 -0.2000000 0.3333333), wk = 0.0380952 k( 33) = ( -0.4285714 -0.4000000 0.3333333), wk = 0.0380952 Dense grid: 164377 G-vectors FFT dimensions: ( 45, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 1154, 86) NL pseudopotentials 2.18 Mb ( 577, 248) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 4568) G-vector shells 0.02 Mb ( 2274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.06 Mb ( 1154, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.96212, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 90.1 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 33.8 secs total energy = -439.55890459 Ry Harris-Foulkes estimate = -443.04001206 Ry estimated scf accuracy < 4.58086012 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-03, avg # of iterations = 6.1 total cpu time spent up to now is 59.3 secs total energy = -438.67553214 Ry Harris-Foulkes estimate = -445.88872151 Ry estimated scf accuracy < 20.96981294 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-03, avg # of iterations = 4.5 total cpu time spent up to now is 80.8 secs total energy = -442.17118996 Ry Harris-Foulkes estimate = -442.21013993 Ry estimated scf accuracy < 0.17694011 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.0 total cpu time spent up to now is 98.4 secs total energy = -442.15335147 Ry Harris-Foulkes estimate = -442.18884479 Ry estimated scf accuracy < 0.08756984 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 4.9 total cpu time spent up to now is 117.3 secs total energy = -442.16840800 Ry Harris-Foulkes estimate = -442.16865306 Ry estimated scf accuracy < 0.00098386 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.37E-06, avg # of iterations = 14.5 total cpu time spent up to now is 152.2 secs total energy = -442.16960194 Ry Harris-Foulkes estimate = -442.17001461 Ry estimated scf accuracy < 0.00117522 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.37E-06, avg # of iterations = 9.9 total cpu time spent up to now is 172.2 secs total energy = -442.16953872 Ry Harris-Foulkes estimate = -442.16966729 Ry estimated scf accuracy < 0.00028926 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 5.3 total cpu time spent up to now is 193.7 secs total energy = -442.16965354 Ry Harris-Foulkes estimate = -442.16967815 Ry estimated scf accuracy < 0.00006666 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 210.7 secs total energy = -442.16966207 Ry Harris-Foulkes estimate = -442.16966343 Ry estimated scf accuracy < 0.00000595 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 5.0 total cpu time spent up to now is 232.8 secs total energy = -442.16966468 Ry Harris-Foulkes estimate = -442.16966500 Ry estimated scf accuracy < 0.00000094 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.1 total cpu time spent up to now is 251.5 secs total energy = -442.16966483 Ry Harris-Foulkes estimate = -442.16966488 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.4 total cpu time spent up to now is 266.5 secs total energy = -442.16966482 Ry Harris-Foulkes estimate = -442.16966484 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.9 total cpu time spent up to now is 285.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20541 PWs) bands (ev): -38.1374 -38.1374 -38.1371 -38.1371 -37.9604 -37.9604 -37.9603 -37.9603 -32.8316 -32.8316 -32.8073 -32.8073 -32.7793 -32.7793 -32.7554 -32.7554 -14.2351 -14.2351 -14.1952 -14.1952 -14.1836 -14.1836 -14.0523 -14.0523 -13.8920 -13.8920 -13.8342 -13.8342 -13.8167 -13.8167 -13.8035 -13.8035 -13.7124 -13.7124 -13.6962 -13.6962 -13.6185 -13.6185 -13.5917 -13.5917 -5.3614 -5.3614 -4.9914 -4.9914 -4.8932 -4.8932 -4.8439 -4.8439 3.9144 3.9144 4.2350 4.2350 4.9607 4.9607 5.0059 5.0059 5.1089 5.1089 5.2287 5.2287 5.4610 5.4610 5.5531 5.5531 5.5720 5.5720 5.7011 5.7011 5.7579 5.7579 6.0123 6.0123 7.4492 7.4492 8.2833 8.2833 9.1604 9.1604 9.3730 9.3730 9.6662 9.6662 10.6172 10.6172 11.1493 11.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1447 ( 20574 PWs) bands (ev): -38.1373 -38.1373 -38.1372 -38.1372 -37.9604 -37.9604 -37.9603 -37.9603 -32.8272 -32.8272 -32.8159 -32.8159 -32.7708 -32.7708 -32.7597 -32.7597 -14.2332 -14.2332 -14.2214 -14.2214 -14.1382 -14.1382 -14.0819 -14.0819 -13.8737 -13.8737 -13.8465 -13.8465 -13.8126 -13.8126 -13.8045 -13.8045 -13.7058 -13.7058 -13.6980 -13.6980 -13.6148 -13.6148 -13.6012 -13.6012 -5.2842 -5.2842 -5.1114 -5.1114 -4.8553 -4.8553 -4.8427 -4.8427 4.0652 4.0652 4.4686 4.4686 4.5508 4.5508 4.9225 4.9225 5.1002 5.1002 5.2878 5.2878 5.3698 5.3698 5.4317 5.4317 5.6052 5.6052 5.6781 5.6781 5.8165 5.8165 5.9537 5.9537 8.1364 8.1364 8.4884 8.4884 8.8649 8.8649 9.1907 9.1907 9.8225 9.8226 10.2941 10.2941 11.1305 11.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1328-0.0000 ( 20526 PWs) bands (ev): -38.1373 -38.1373 -38.1371 -38.1371 -37.9604 -37.9604 -37.9603 -37.9603 -32.8294 -32.8294 -32.8097 -32.8097 -32.7771 -32.7771 -32.7578 -32.7578 -14.2340 -14.2340 -14.2024 -14.2024 -14.1677 -14.1677 -14.0689 -14.0689 -13.8803 -13.8803 -13.8370 -13.8370 -13.8136 -13.8136 -13.7941 -13.7941 -13.7255 -13.7255 -13.7036 -13.7036 -13.6127 -13.6127 -13.5928 -13.5928 -5.3107 -5.3107 -4.9775 -4.9775 -4.9119 -4.9119 -4.8777 -4.8777 3.8329 3.8329 4.2294 4.2294 4.5813 4.5813 5.1270 5.1270 5.2179 5.2179 5.2242 5.2242 5.3176 5.3176 5.4861 5.4861 5.7027 5.7027 5.7440 5.7440 5.7467 5.7467 5.9877 5.9877 7.9837 7.9837 8.4604 8.4604 9.3270 9.3270 9.3507 9.3507 9.7129 9.7129 10.7296 10.7296 10.9450 10.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1328 0.1447 ( 20537 PWs) bands (ev): -38.1373 -38.1373 -38.1372 -38.1372 -37.9604 -37.9604 -37.9603 -37.9603 -32.8256 -32.8256 -32.8162 -32.8162 -32.7706 -32.7706 -32.7614 -32.7614 -14.2298 -14.2298 -14.2159 -14.2159 -14.1396 -14.1396 -14.0930 -14.0930 -13.8700 -13.8700 -13.8494 -13.8494 -13.8051 -13.8051 -13.7946 -13.7946 -13.7192 -13.7192 -13.7080 -13.7080 -13.6092 -13.6092 -13.5990 -13.5990 -5.2409 -5.2409 -5.0857 -5.0857 -4.8830 -4.8830 -4.8716 -4.8716 3.9998 3.9998 4.2745 4.2745 4.5790 4.5790 4.6982 4.6982 5.2278 5.2278 5.2731 5.2731 5.3989 5.3989 5.4749 5.4749 5.6296 5.6296 5.7446 5.7446 5.8256 5.8256 5.9386 5.9386 8.3890 8.3890 8.5981 8.5981 9.1022 9.1022 9.4042 9.4042 9.7768 9.7768 10.2787 10.2788 11.0702 11.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2656-0.0000 ( 20566 PWs) bands (ev): -38.1372 -38.1372 -38.1371 -38.1371 -37.9604 -37.9604 -37.9604 -37.9604 -32.8234 -32.8234 -32.8158 -32.8158 -32.7712 -32.7712 -32.7638 -32.7638 -14.2267 -14.2267 -14.2137 -14.2137 -14.1380 -14.1380 -14.1031 -14.1031 -13.8605 -13.8605 -13.8461 -13.8461 -13.7977 -13.7977 -13.7810 -13.7810 -13.7429 -13.7429 -13.7256 -13.7256 -13.6030 -13.6030 -13.5962 -13.5962 -5.1797 -5.1797 -5.0231 -5.0231 -4.9445 -4.9445 -4.9110 -4.9110 3.8430 3.8430 4.1101 4.1101 4.3261 4.3261 4.6419 4.6419 5.2431 5.2431 5.3470 5.3470 5.3917 5.3917 5.5048 5.5048 5.8092 5.8092 5.8375 5.8375 5.8929 5.8929 5.9248 5.9248 8.7872 8.7872 8.8512 8.8512 9.3943 9.3943 9.4402 9.4402 10.0930 10.0930 10.5523 10.5526 10.7595 10.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2656 0.1447 ( 20557 PWs) bands (ev): -38.1372 -38.1372 -38.1371 -38.1371 -37.9604 -37.9604 -37.9604 -37.9604 -32.8217 -32.8217 -32.8180 -32.8180 -32.7691 -32.7691 -32.7654 -32.7654 -14.2193 -14.2193 -14.2111 -14.2111 -14.1362 -14.1362 -14.1171 -14.1171 -13.8634 -13.8634 -13.8562 -13.8562 -13.7827 -13.7827 -13.7714 -13.7714 -13.7454 -13.7454 -13.7336 -13.7336 -13.6008 -13.6008 -13.5972 -13.5972 -5.1317 -5.1317 -5.0388 -5.0388 -4.9638 -4.9638 -4.9272 -4.9272 3.9796 3.9796 4.1617 4.1617 4.2943 4.2943 4.4584 4.4584 5.2713 5.2713 5.3236 5.3236 5.4587 5.4587 5.5973 5.5973 5.6891 5.6891 5.8155 5.8155 5.8557 5.8557 5.8996 5.8996 8.8306 8.8306 8.8920 8.8920 9.4537 9.4537 9.5366 9.5366 10.0630 10.0630 10.2744 10.2744 10.7821 10.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 20513 PWs) bands (ev): -38.1285 -38.1285 -38.1282 -38.1282 -37.9690 -37.9690 -37.9689 -37.9689 -32.8256 -32.8256 -32.8035 -32.8035 -32.7784 -32.7784 -32.7569 -32.7569 -14.2370 -14.2370 -14.1998 -14.1998 -14.1835 -14.1835 -14.0684 -14.0684 -13.9022 -13.9022 -13.8685 -13.8685 -13.8359 -13.8359 -13.7650 -13.7650 -13.7472 -13.7472 -13.7009 -13.7009 -13.6222 -13.6222 -13.6045 -13.6045 -5.3151 -5.3151 -4.9734 -4.9734 -4.8864 -4.8864 -4.8568 -4.8568 3.9896 3.9896 4.3440 4.3440 4.9149 4.9149 5.0370 5.0370 5.1702 5.1702 5.1935 5.1935 5.2939 5.2939 5.3728 5.3728 5.5210 5.5210 5.5411 5.5411 5.7995 5.7995 5.8585 5.8585 8.0086 8.0086 8.3372 8.3372 8.9948 8.9948 9.0351 9.0351 9.5108 9.5108 10.7627 10.7627 10.7714 10.7715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1447 ( 20545 PWs) bands (ev): -38.1284 -38.1284 -38.1283 -38.1283 -37.9690 -37.9690 -37.9689 -37.9689 -32.8216 -32.8216 -32.8114 -32.8114 -32.7707 -32.7707 -32.7608 -32.7608 -14.2394 -14.2394 -14.2170 -14.2170 -14.1441 -14.1441 -14.0925 -14.0925 -13.9055 -13.9055 -13.8671 -13.8671 -13.8142 -13.8142 -13.7806 -13.7806 -13.7466 -13.7466 -13.6993 -13.6993 -13.6257 -13.6257 -13.6035 -13.6035 -5.2431 -5.2431 -5.0830 -5.0830 -4.8574 -4.8574 -4.8516 -4.8516 4.1462 4.1462 4.5332 4.5332 4.6155 4.6155 4.9235 4.9235 5.0284 5.0284 5.2043 5.2043 5.2650 5.2650 5.4829 5.4829 5.5746 5.5746 5.5854 5.5854 5.7136 5.7136 5.7952 5.7952 8.3833 8.3833 8.6536 8.6536 8.7276 8.7276 9.1751 9.1751 9.6360 9.6360 10.2621 10.2621 10.8550 10.9875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1328-0.0000 ( 20513 PWs) bands (ev): -38.1284 -38.1284 -38.1282 -38.1282 -37.9690 -37.9690 -37.9689 -37.9689 -32.8235 -32.8235 -32.8057 -32.8057 -32.7764 -32.7764 -32.7590 -32.7590 -14.2355 -14.2355 -14.2025 -14.2025 -14.1741 -14.1741 -14.0830 -14.0830 -13.8986 -13.8986 -13.8688 -13.8688 -13.8263 -13.8263 -13.7633 -13.7633 -13.7506 -13.7506 -13.7081 -13.7081 -13.6219 -13.6219 -13.6030 -13.6030 -5.2707 -5.2707 -4.9616 -4.9616 -4.9100 -4.9100 -4.8807 -4.8807 3.9506 3.9506 4.3264 4.3264 4.6095 4.6095 4.9120 4.9120 5.0949 5.0949 5.3079 5.3079 5.3481 5.3481 5.4093 5.4093 5.5915 5.5915 5.6957 5.6957 5.7983 5.7983 5.8253 5.8253 8.3311 8.3311 8.5284 8.5284 9.0443 9.0443 9.2977 9.2977 9.5403 9.5403 10.7711 10.7712 10.8034 10.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1328 0.1447 ( 20535 PWs) bands (ev): -38.1284 -38.1284 -38.1283 -38.1283 -37.9690 -37.9690 -37.9689 -37.9689 -32.8201 -32.8201 -32.8117 -32.8117 -32.7705 -32.7705 -32.7623 -32.7623 -14.2349 -14.2349 -14.2137 -14.2137 -14.1463 -14.1463 -14.1030 -14.1030 -13.9004 -13.9004 -13.8688 -13.8688 -13.8085 -13.8085 -13.7794 -13.7794 -13.7482 -13.7482 -13.7081 -13.7081 -13.6213 -13.6213 -13.6032 -13.6032 -5.2053 -5.2053 -5.0608 -5.0608 -4.8876 -4.8876 -4.8728 -4.8728 4.1070 4.1070 4.3817 4.3817 4.6268 4.6268 4.6701 4.6701 5.0714 5.0714 5.2058 5.2058 5.3679 5.3679 5.5015 5.5015 5.5890 5.5890 5.6837 5.6837 5.7449 5.7449 5.7973 5.7973 8.5398 8.5398 8.7187 8.7187 9.0146 9.0146 9.3854 9.3854 9.6747 9.6747 10.2907 10.2907 10.7941 10.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2656-0.0000 ( 20536 PWs) bands (ev): -38.1283 -38.1283 -38.1282 -38.1282 -37.9690 -37.9690 -37.9690 -37.9690 -32.8181 -32.8181 -32.8113 -32.8113 -32.7710 -32.7710 -32.7644 -32.7644 -14.2306 -14.2306 -14.2094 -14.2094 -14.1499 -14.1499 -14.1146 -14.1146 -13.8931 -13.8931 -13.8706 -13.8706 -13.8024 -13.8024 -13.7743 -13.7743 -13.7459 -13.7459 -13.7239 -13.7239 -13.6203 -13.6203 -13.6017 -13.6017 -5.1556 -5.1556 -5.0162 -5.0162 -4.9334 -4.9334 -4.9043 -4.9043 3.9820 3.9820 4.2140 4.2140 4.3702 4.3702 4.5843 4.5843 5.1237 5.1237 5.2527 5.2527 5.4606 5.4606 5.5372 5.5372 5.6676 5.6676 5.6966 5.6966 5.8673 5.8673 5.8807 5.8807 8.8913 8.8913 8.9276 8.9276 9.2736 9.2736 9.4852 9.4852 9.9582 9.9582 10.5944 10.5946 10.7036 10.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2656 0.1447 ( 20543 PWs) bands (ev): -38.1283 -38.1283 -38.1282 -38.1282 -37.9690 -37.9690 -37.9690 -37.9690 -32.8166 -32.8166 -32.8132 -32.8132 -32.7692 -32.7692 -32.7659 -32.7659 -14.2245 -14.2245 -14.2111 -14.2111 -14.1445 -14.1445 -14.1256 -14.1256 -13.8902 -13.8902 -13.8750 -13.8750 -13.7941 -13.7941 -13.7806 -13.7806 -13.7457 -13.7457 -13.7275 -13.7275 -13.6143 -13.6143 -13.6038 -13.6038 -5.1092 -5.1092 -5.0219 -5.0219 -4.9595 -4.9595 -4.9222 -4.9222 4.1111 4.1111 4.2861 4.2861 4.3465 4.3465 4.4718 4.4718 5.1486 5.1486 5.2162 5.2162 5.4463 5.4463 5.4860 5.4860 5.6853 5.6853 5.7111 5.7111 5.8128 5.8128 5.8359 5.8359 8.8981 8.8981 8.9503 8.9503 9.4131 9.4131 9.5200 9.5200 10.0097 10.0097 10.3691 10.3692 10.6965 10.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 20532 PWs) bands (ev): -38.1036 -38.1036 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8098 -32.8098 -32.7944 -32.7944 -32.7770 -32.7770 -32.7623 -32.7623 -14.2478 -14.2478 -14.2185 -14.2185 -14.1995 -14.1995 -14.1173 -14.1173 -13.9383 -13.9383 -13.8670 -13.8670 -13.8394 -13.8394 -13.8022 -13.8022 -13.7458 -13.7458 -13.7159 -13.7159 -13.6528 -13.6528 -13.6186 -13.6186 -5.2026 -5.2026 -4.9329 -4.9329 -4.8985 -4.8985 -4.8740 -4.8740 4.1052 4.1052 4.5740 4.5740 4.7179 4.7179 4.7204 4.7204 4.9293 4.9293 5.1893 5.1893 5.1932 5.1932 5.4282 5.4282 5.4849 5.4849 5.5713 5.5713 5.7010 5.7010 5.8563 5.8563 8.4023 8.4023 8.4453 8.4453 8.6616 8.6616 8.9586 8.9586 9.4762 9.4762 9.9288 9.9288 11.1428 11.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1447 ( 20517 PWs) bands (ev): -38.1035 -38.1035 -38.1035 -38.1035 -37.9932 -37.9932 -37.9932 -37.9932 -32.8070 -32.8070 -32.7999 -32.7999 -32.7717 -32.7717 -32.7649 -32.7649 -14.2505 -14.2505 -14.2230 -14.2230 -14.1757 -14.1757 -14.1355 -14.1355 -13.9336 -13.9336 -13.8874 -13.8874 -13.8124 -13.8124 -13.8026 -13.8026 -13.7554 -13.7554 -13.7201 -13.7201 -13.6460 -13.6460 -13.6212 -13.6212 -5.1440 -5.1440 -5.0161 -5.0161 -4.8853 -4.8853 -4.8655 -4.8655 4.2317 4.2317 4.5324 4.5324 4.6880 4.6880 4.7840 4.7840 4.8757 4.8757 5.0025 5.0025 5.3394 5.3394 5.4745 5.4745 5.4936 5.4936 5.5543 5.5543 5.6656 5.6656 5.7384 5.7384 8.3790 8.3790 8.4091 8.4091 8.8521 8.8521 9.1667 9.1667 9.5387 9.5387 10.4245 10.4245 10.5504 10.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1328-0.0000 ( 20548 PWs) bands (ev): -38.1036 -38.1036 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8084 -32.8084 -32.7959 -32.7959 -32.7756 -32.7756 -32.7637 -32.7637 -14.2447 -14.2447 -14.2220 -14.2220 -14.1944 -14.1944 -14.1288 -14.1288 -13.9375 -13.9375 -13.8758 -13.8758 -13.8323 -13.8323 -13.7959 -13.7959 -13.7443 -13.7443 -13.7153 -13.7153 -13.6520 -13.6520 -13.6197 -13.6197 -5.1749 -5.1749 -4.9319 -4.9319 -4.9240 -4.9240 -4.8773 -4.8773 4.1849 4.1849 4.4885 4.4885 4.5742 4.5742 4.5823 4.5823 4.9954 4.9954 5.1286 5.1286 5.3571 5.3571 5.4765 5.4765 5.5067 5.5067 5.5404 5.5404 5.7029 5.7029 5.8802 5.8802 8.5405 8.5405 8.6137 8.6137 8.8270 8.8270 9.0214 9.0214 9.6248 9.6248 10.1835 10.1835 10.9716 10.9716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1328 0.1447 ( 20534 PWs) bands (ev): -38.1035 -38.1035 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8060 -32.8060 -32.8001 -32.8001 -32.7716 -32.7716 -32.7660 -32.7660 -14.2466 -14.2466 -14.2238 -14.2238 -14.1773 -14.1773 -14.1442 -14.1442 -13.9289 -13.9289 -13.8871 -13.8871 -13.8197 -13.8197 -13.8024 -13.8024 -13.7470 -13.7470 -13.7181 -13.7181 -13.6449 -13.6449 -13.6226 -13.6226 -5.1205 -5.1205 -5.0028 -5.0028 -4.9092 -4.9092 -4.8788 -4.8788 4.2799 4.2799 4.4784 4.4784 4.6277 4.6277 4.6939 4.6939 4.8795 4.8795 4.9682 4.9682 5.4390 5.4390 5.4626 5.4626 5.4855 5.4855 5.5704 5.5704 5.6659 5.6659 5.7737 5.7737 8.5239 8.5239 8.5674 8.5674 8.9601 8.9601 9.3156 9.3156 9.5897 9.5897 10.4477 10.4477 10.6160 10.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2656-0.0000 ( 20529 PWs) bands (ev): -38.1035 -38.1035 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8046 -32.8046 -32.7999 -32.7999 -32.7720 -32.7720 -32.7674 -32.7674 -14.2425 -14.2425 -14.2224 -14.2224 -14.1810 -14.1810 -14.1547 -14.1547 -13.9332 -13.9332 -13.8921 -13.8921 -13.8170 -13.8170 -13.7908 -13.7908 -13.7414 -13.7414 -13.7146 -13.7146 -13.6504 -13.6504 -13.6217 -13.6217 -5.1011 -5.1011 -5.0078 -5.0078 -4.9091 -4.9091 -4.8903 -4.8903 4.2635 4.2635 4.2993 4.2993 4.5310 4.5310 4.5787 4.5787 4.9100 4.9100 5.1446 5.1446 5.3172 5.3172 5.3943 5.3943 5.5675 5.5675 5.6202 5.6202 5.8039 5.8039 5.8820 5.8820 8.8212 8.8212 8.9981 8.9981 9.1192 9.1192 9.2124 9.2125 9.9390 9.9390 10.4701 10.4701 10.7700 10.7700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2656 0.1447 ( 20548 PWs) bands (ev): -38.1034 -38.1034 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8036 -32.8036 -32.8012 -32.8012 -32.7707 -32.7707 -32.7684 -32.7684 -14.2388 -14.2388 -14.2258 -14.2258 -14.1763 -14.1763 -14.1625 -14.1625 -13.9181 -13.9181 -13.8923 -13.8923 -13.8223 -13.8223 -13.8074 -13.8074 -13.7329 -13.7329 -13.7177 -13.7177 -13.6415 -13.6415 -13.6262 -13.6262 -5.0587 -5.0587 -4.9895 -4.9895 -4.9497 -4.9497 -4.9139 -4.9139 4.3232 4.3232 4.3979 4.3979 4.5415 4.5415 4.6060 4.6060 4.9201 4.9201 5.1287 5.1287 5.1993 5.1993 5.3364 5.3364 5.5873 5.5873 5.6300 5.6300 5.7529 5.7529 5.8012 5.8012 8.8226 8.8226 8.9249 8.9249 9.1217 9.1217 9.3906 9.3906 9.8729 9.8729 10.3623 10.3623 10.7744 10.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 20544 PWs) bands (ev): -38.0678 -38.0678 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7904 -32.7904 -32.7846 -32.7846 -32.7783 -32.7783 -32.7734 -32.7734 -14.2637 -14.2637 -14.2485 -14.2485 -14.2139 -14.2139 -14.1794 -14.1794 -13.9108 -13.9108 -13.8631 -13.8631 -13.8569 -13.8569 -13.8412 -13.8412 -13.7372 -13.7372 -13.6950 -13.6950 -13.6848 -13.6848 -13.6466 -13.6466 -5.0762 -5.0762 -4.9714 -4.9714 -4.8943 -4.8943 -4.8741 -4.8741 4.1842 4.1842 4.3710 4.3710 4.4807 4.4807 4.5809 4.5809 4.8875 4.8875 5.1423 5.1423 5.3332 5.3332 5.4702 5.4702 5.5029 5.5029 5.6732 5.6732 5.7851 5.7851 5.8897 5.8897 8.1641 8.1641 8.2691 8.2691 8.4491 8.4491 8.8698 8.8698 9.8968 9.8968 9.9737 9.9737 11.3920 11.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1447 ( 20530 PWs) bands (ev): -38.0678 -38.0678 -38.0678 -38.0678 -38.0284 -38.0284 -38.0284 -38.0284 -32.7893 -32.7893 -32.7866 -32.7866 -32.7765 -32.7765 -32.7743 -32.7743 -14.2557 -14.2557 -14.2327 -14.2327 -14.2237 -14.2237 -14.1959 -14.1959 -13.9047 -13.9047 -13.8763 -13.8763 -13.8528 -13.8528 -13.8440 -13.8440 -13.7230 -13.7230 -13.6967 -13.6967 -13.6802 -13.6802 -13.6555 -13.6555 -5.0341 -5.0341 -4.9468 -4.9468 -4.9437 -4.9437 -4.8939 -4.8939 4.2498 4.2498 4.3973 4.3973 4.4220 4.4220 4.5278 4.5278 4.9919 4.9919 5.2181 5.2181 5.2565 5.2565 5.4193 5.4193 5.5681 5.5681 5.6921 5.6921 5.7058 5.7058 5.7976 5.7976 8.2401 8.2401 8.3915 8.3915 8.4117 8.4117 8.7073 8.7073 10.2085 10.2085 10.3328 10.3328 10.9334 10.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1328-0.0000 ( 20539 PWs) bands (ev): -38.0678 -38.0678 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7899 -32.7899 -32.7852 -32.7852 -32.7779 -32.7779 -32.7739 -32.7739 -14.2627 -14.2627 -14.2461 -14.2461 -14.2167 -14.2167 -14.1876 -14.1876 -13.9177 -13.9177 -13.8775 -13.8775 -13.8437 -13.8437 -13.8269 -13.8269 -13.7366 -13.7366 -13.6987 -13.6987 -13.6818 -13.6818 -13.6438 -13.6438 -5.0694 -5.0694 -4.9847 -4.9847 -4.8929 -4.8929 -4.8764 -4.8764 4.2748 4.2748 4.3431 4.3431 4.4380 4.4380 4.5674 4.5674 5.0213 5.0213 5.1765 5.1765 5.2221 5.2221 5.4586 5.4586 5.5320 5.5320 5.5381 5.5381 5.7905 5.7905 5.9012 5.9012 8.2570 8.2570 8.3767 8.3767 8.7150 8.7150 9.0763 9.0763 9.9421 9.9421 10.0447 10.0447 11.1052 11.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1328 0.1447 ( 20542 PWs) bands (ev): -38.0678 -38.0678 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7890 -32.7890 -32.7867 -32.7867 -32.7765 -32.7765 -32.7746 -32.7746 -14.2546 -14.2546 -14.2379 -14.2379 -14.2219 -14.2219 -14.2019 -14.2019 -13.9056 -13.9056 -13.8767 -13.8767 -13.8500 -13.8500 -13.8408 -13.8408 -13.7189 -13.7189 -13.7003 -13.7003 -13.6773 -13.6773 -13.6541 -13.6541 -5.0284 -5.0284 -4.9574 -4.9574 -4.9407 -4.9407 -4.9000 -4.9000 4.3138 4.3138 4.3949 4.3949 4.4467 4.4467 4.5581 4.5581 5.0249 5.0249 5.1242 5.1242 5.2966 5.2966 5.4087 5.4087 5.5393 5.5393 5.6184 5.6184 5.6846 5.6846 5.7913 5.7913 8.3482 8.3482 8.5117 8.5117 8.5899 8.5899 8.8875 8.8875 10.1282 10.1282 10.3987 10.3987 10.7886 10.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2656-0.0000 ( 20567 PWs) bands (ev): -38.0677 -38.0677 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7885 -32.7885 -32.7867 -32.7867 -32.7767 -32.7767 -32.7752 -32.7752 -14.2577 -14.2577 -14.2458 -14.2458 -14.2169 -14.2169 -14.2044 -14.2044 -13.9208 -13.9208 -13.8971 -13.8971 -13.8247 -13.8247 -13.8118 -13.8118 -13.7336 -13.7336 -13.7152 -13.7152 -13.6648 -13.6648 -13.6447 -13.6447 -5.0485 -5.0485 -5.0162 -5.0162 -4.8887 -4.8887 -4.8823 -4.8823 4.2809 4.2809 4.2910 4.2910 4.6141 4.6141 4.6697 4.6697 4.9580 4.9580 5.0587 5.0587 5.3365 5.3365 5.3380 5.3380 5.4721 5.4721 5.5118 5.5118 5.8138 5.8138 5.8696 5.8696 8.4867 8.4867 8.5561 8.5561 9.3286 9.3286 9.4467 9.4467 9.8972 9.8972 10.2116 10.2116 10.3790 10.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2656 0.1447 ( 20550 PWs) bands (ev): -38.0677 -38.0677 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7881 -32.7881 -32.7872 -32.7872 -32.7763 -32.7763 -32.7755 -32.7755 -14.2514 -14.2514 -14.2440 -14.2440 -14.2205 -14.2205 -14.2136 -14.2136 -13.9017 -13.9017 -13.8828 -13.8828 -13.8463 -13.8463 -13.8350 -13.8350 -13.7138 -13.7138 -13.7041 -13.7041 -13.6691 -13.6691 -13.6554 -13.6554 -5.0107 -5.0107 -4.9835 -4.9835 -4.9303 -4.9303 -4.9147 -4.9147 4.3534 4.3534 4.3944 4.3944 4.5663 4.5663 4.6384 4.6384 5.0032 5.0032 5.0927 5.0927 5.3430 5.3430 5.3998 5.3998 5.4166 5.4166 5.5038 5.5038 5.6815 5.6815 5.7418 5.7418 8.5815 8.5815 8.6632 8.6632 9.0112 9.0112 9.1971 9.1971 9.9824 9.9824 10.2904 10.2904 10.6155 10.6155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0000 0.1447 ( 20545 PWs) bands (ev): -38.1284 -38.1284 -38.1283 -38.1283 -37.9690 -37.9690 -37.9689 -37.9689 -32.8216 -32.8216 -32.8114 -32.8114 -32.7707 -32.7707 -32.7608 -32.7608 -14.2394 -14.2394 -14.2170 -14.2170 -14.1441 -14.1441 -14.0925 -14.0925 -13.9055 -13.9055 -13.8671 -13.8671 -13.8142 -13.8142 -13.7806 -13.7806 -13.7466 -13.7466 -13.6993 -13.6993 -13.6257 -13.6257 -13.6035 -13.6035 -5.2431 -5.2431 -5.0830 -5.0830 -4.8574 -4.8574 -4.8516 -4.8516 4.1462 4.1462 4.5332 4.5332 4.6155 4.6155 4.9235 4.9235 5.0284 5.0284 5.2043 5.2043 5.2650 5.2650 5.4829 5.4829 5.5746 5.5746 5.5854 5.5854 5.7136 5.7136 5.7952 5.7952 8.3833 8.3833 8.6536 8.6536 8.7276 8.7276 9.1751 9.1751 9.6360 9.6360 10.2621 10.2621 10.8547 10.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1328 0.1447 ( 20535 PWs) bands (ev): -38.1284 -38.1284 -38.1283 -38.1283 -37.9690 -37.9690 -37.9689 -37.9689 -32.8201 -32.8201 -32.8117 -32.8117 -32.7705 -32.7705 -32.7623 -32.7623 -14.2349 -14.2349 -14.2137 -14.2137 -14.1463 -14.1463 -14.1030 -14.1030 -13.9004 -13.9004 -13.8688 -13.8688 -13.8085 -13.8085 -13.7794 -13.7794 -13.7482 -13.7482 -13.7081 -13.7081 -13.6213 -13.6213 -13.6032 -13.6032 -5.2053 -5.2053 -5.0608 -5.0608 -4.8876 -4.8876 -4.8728 -4.8728 4.1070 4.1070 4.3817 4.3817 4.6268 4.6268 4.6701 4.6701 5.0714 5.0714 5.2058 5.2058 5.3679 5.3679 5.5015 5.5015 5.5890 5.5890 5.6837 5.6837 5.7449 5.7449 5.7973 5.7973 8.5398 8.5398 8.7187 8.7187 9.0146 9.0146 9.3854 9.3854 9.6747 9.6747 10.2907 10.2907 10.7941 10.7941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2656 0.1447 ( 20543 PWs) bands (ev): -38.1283 -38.1283 -38.1282 -38.1282 -37.9690 -37.9690 -37.9690 -37.9690 -32.8166 -32.8166 -32.8132 -32.8132 -32.7692 -32.7692 -32.7659 -32.7659 -14.2245 -14.2245 -14.2111 -14.2111 -14.1445 -14.1445 -14.1256 -14.1256 -13.8902 -13.8902 -13.8750 -13.8750 -13.7941 -13.7941 -13.7806 -13.7806 -13.7457 -13.7457 -13.7275 -13.7275 -13.6143 -13.6143 -13.6038 -13.6038 -5.1092 -5.1092 -5.0219 -5.0219 -4.9595 -4.9595 -4.9222 -4.9222 4.1111 4.1111 4.2861 4.2861 4.3465 4.3465 4.4718 4.4718 5.1486 5.1486 5.2162 5.2162 5.4463 5.4463 5.4860 5.4860 5.6853 5.6853 5.7111 5.7111 5.8128 5.8128 5.8359 5.8359 8.8981 8.8981 8.9503 8.9503 9.4131 9.4131 9.5200 9.5200 10.0097 10.0097 10.3691 10.3691 10.6965 10.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000 0.1447 ( 20517 PWs) bands (ev): -38.1035 -38.1035 -38.1035 -38.1035 -37.9932 -37.9932 -37.9932 -37.9932 -32.8070 -32.8070 -32.7999 -32.7999 -32.7717 -32.7717 -32.7649 -32.7649 -14.2505 -14.2505 -14.2230 -14.2230 -14.1757 -14.1757 -14.1355 -14.1355 -13.9336 -13.9336 -13.8874 -13.8874 -13.8124 -13.8124 -13.8026 -13.8026 -13.7554 -13.7554 -13.7201 -13.7201 -13.6460 -13.6460 -13.6212 -13.6212 -5.1440 -5.1440 -5.0161 -5.0161 -4.8853 -4.8853 -4.8655 -4.8655 4.2317 4.2317 4.5324 4.5324 4.6880 4.6880 4.7840 4.7840 4.8757 4.8757 5.0025 5.0025 5.3394 5.3394 5.4745 5.4745 5.4936 5.4936 5.5543 5.5543 5.6656 5.6656 5.7384 5.7384 8.3790 8.3790 8.4091 8.4091 8.8521 8.8521 9.1667 9.1667 9.5387 9.5387 10.4244 10.4244 10.5504 10.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1328 0.1447 ( 20534 PWs) bands (ev): -38.1035 -38.1035 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8060 -32.8060 -32.8001 -32.8001 -32.7716 -32.7716 -32.7660 -32.7660 -14.2466 -14.2466 -14.2238 -14.2238 -14.1773 -14.1773 -14.1442 -14.1442 -13.9289 -13.9289 -13.8871 -13.8871 -13.8197 -13.8197 -13.8024 -13.8024 -13.7470 -13.7470 -13.7181 -13.7181 -13.6449 -13.6449 -13.6226 -13.6226 -5.1205 -5.1205 -5.0028 -5.0028 -4.9092 -4.9092 -4.8788 -4.8788 4.2799 4.2799 4.4784 4.4784 4.6277 4.6277 4.6939 4.6939 4.8795 4.8795 4.9682 4.9682 5.4390 5.4390 5.4626 5.4626 5.4855 5.4855 5.5704 5.5704 5.6659 5.6659 5.7737 5.7737 8.5239 8.5239 8.5674 8.5674 8.9601 8.9601 9.3156 9.3156 9.5897 9.5897 10.4477 10.4477 10.6160 10.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2656 0.1447 ( 20548 PWs) bands (ev): -38.1034 -38.1034 -38.1034 -38.1034 -37.9932 -37.9932 -37.9932 -37.9932 -32.8036 -32.8036 -32.8012 -32.8012 -32.7707 -32.7707 -32.7684 -32.7684 -14.2388 -14.2388 -14.2258 -14.2258 -14.1763 -14.1763 -14.1625 -14.1625 -13.9181 -13.9181 -13.8923 -13.8923 -13.8223 -13.8223 -13.8074 -13.8074 -13.7329 -13.7329 -13.7177 -13.7177 -13.6415 -13.6415 -13.6262 -13.6262 -5.0587 -5.0587 -4.9895 -4.9895 -4.9497 -4.9497 -4.9139 -4.9139 4.3232 4.3232 4.3979 4.3979 4.5415 4.5415 4.6060 4.6060 4.9201 4.9201 5.1287 5.1287 5.1993 5.1993 5.3364 5.3364 5.5873 5.5873 5.6300 5.6300 5.7529 5.7529 5.8012 5.8012 8.8226 8.8226 8.9249 8.9249 9.1217 9.1217 9.3906 9.3906 9.8729 9.8729 10.3623 10.3623 10.7744 10.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0000 0.1447 ( 20530 PWs) bands (ev): -38.0678 -38.0678 -38.0678 -38.0678 -38.0284 -38.0284 -38.0284 -38.0284 -32.7893 -32.7893 -32.7866 -32.7866 -32.7765 -32.7765 -32.7743 -32.7743 -14.2557 -14.2557 -14.2327 -14.2327 -14.2237 -14.2237 -14.1959 -14.1959 -13.9047 -13.9047 -13.8763 -13.8763 -13.8528 -13.8528 -13.8440 -13.8440 -13.7230 -13.7230 -13.6967 -13.6967 -13.6802 -13.6802 -13.6555 -13.6555 -5.0341 -5.0341 -4.9468 -4.9468 -4.9437 -4.9437 -4.8939 -4.8939 4.2498 4.2498 4.3973 4.3973 4.4220 4.4220 4.5278 4.5278 4.9919 4.9919 5.2181 5.2181 5.2565 5.2565 5.4193 5.4193 5.5681 5.5681 5.6921 5.6921 5.7058 5.7058 5.7976 5.7976 8.2401 8.2401 8.3915 8.3915 8.4117 8.4117 8.7073 8.7073 10.2085 10.2085 10.3328 10.3328 10.9334 10.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1328 0.1447 ( 20542 PWs) bands (ev): -38.0678 -38.0678 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7890 -32.7890 -32.7867 -32.7867 -32.7765 -32.7765 -32.7746 -32.7746 -14.2546 -14.2546 -14.2379 -14.2379 -14.2219 -14.2219 -14.2019 -14.2019 -13.9056 -13.9056 -13.8767 -13.8767 -13.8500 -13.8500 -13.8408 -13.8408 -13.7189 -13.7189 -13.7003 -13.7003 -13.6773 -13.6773 -13.6541 -13.6541 -5.0284 -5.0284 -4.9574 -4.9574 -4.9407 -4.9407 -4.9000 -4.9000 4.3138 4.3138 4.3949 4.3949 4.4467 4.4467 4.5581 4.5581 5.0249 5.0249 5.1242 5.1242 5.2966 5.2966 5.4087 5.4087 5.5393 5.5393 5.6184 5.6184 5.6846 5.6846 5.7913 5.7913 8.3482 8.3482 8.5117 8.5117 8.5899 8.5899 8.8875 8.8875 10.1282 10.1282 10.3987 10.3988 10.7887 10.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2656 0.1447 ( 20550 PWs) bands (ev): -38.0677 -38.0677 -38.0677 -38.0677 -38.0284 -38.0284 -38.0284 -38.0284 -32.7881 -32.7881 -32.7872 -32.7872 -32.7763 -32.7763 -32.7755 -32.7755 -14.2514 -14.2514 -14.2440 -14.2440 -14.2205 -14.2205 -14.2136 -14.2136 -13.9017 -13.9017 -13.8828 -13.8828 -13.8463 -13.8463 -13.8350 -13.8350 -13.7138 -13.7138 -13.7041 -13.7041 -13.6691 -13.6691 -13.6554 -13.6554 -5.0107 -5.0107 -4.9835 -4.9835 -4.9303 -4.9303 -4.9147 -4.9147 4.3534 4.3534 4.3944 4.3944 4.5663 4.5663 4.6384 4.6384 5.0032 5.0032 5.0927 5.0927 5.3430 5.3430 5.3998 5.3998 5.4166 5.4166 5.5038 5.5038 5.6815 5.6815 5.7418 5.7418 8.5815 8.5815 8.6632 8.6632 9.0112 9.0112 9.1971 9.1971 9.9824 9.9824 10.2904 10.2904 10.6155 10.6155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7709 ev ! total energy = -442.16966483 Ry Harris-Foulkes estimate = -442.16966483 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.98418447 Ry hartree contribution = 99.01779102 Ry xc contribution = -86.57550037 Ry ewald contribution = -297.62777101 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file LiCaN.save init_run : 8.03s CPU 8.27s WALL ( 1 calls) electrons : 267.09s CPU 275.38s WALL ( 1 calls) Called by init_run: wfcinit : 7.55s CPU 7.63s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 237.02s CPU 243.66s WALL ( 13 calls) sum_band : 28.52s CPU 29.32s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.40s CPU 1.99s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.31s CPU 1.32s WALL ( 891 calls) cegterg : 220.89s CPU 226.19s WALL ( 429 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.34s WALL ( 429 calls) addusdens : 0.83s CPU 1.44s WALL ( 13 calls) Called by *egterg: h_psi : 138.98s CPU 140.05s WALL ( 2939 calls) s_psi : 11.98s CPU 12.03s WALL ( 2939 calls) g_psi : 0.47s CPU 0.49s WALL ( 2477 calls) cdiaghg : 35.71s CPU 36.14s WALL ( 2906 calls) cegterg:over : 13.68s CPU 13.57s WALL ( 2477 calls) cegterg:upda : 15.07s CPU 15.08s WALL ( 2477 calls) cegterg:last : 4.71s CPU 4.72s WALL ( 462 calls) cdiaghg:chol : 2.02s CPU 2.11s WALL ( 2906 calls) cdiaghg:inve : 1.47s CPU 1.47s WALL ( 2906 calls) cdiaghg:para : 2.67s CPU 2.66s WALL ( 5812 calls) Called by h_psi: h_psi:vloc : 113.78s CPU 114.73s WALL ( 2939 calls) h_psi:vnl : 24.19s CPU 24.30s WALL ( 2939 calls) add_vuspsi : 12.08s CPU 12.14s WALL ( 2939 calls) General routines calbec : 15.86s CPU 15.94s WALL ( 3368 calls) fft : 0.20s CPU 0.18s WALL ( 262 calls) fftw : 125.99s CPU 126.91s WALL ( 506372 calls) Parallel routines fft_scatter : 41.66s CPU 42.37s WALL ( 506634 calls) PWSCF : 4m44.23s CPU 5m 1.76s WALL This run was terminated on: 16:46: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=