Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 8:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 8 3180 3180 444 Max 33 33 9 3189 3189 463 Sum 2317 2317 627 229205 229205 32751 bravais-lattice index = 14 lattice parameter (alat) = 7.0602 a.u. unit-cell volume = 1623.3828 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 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)= 7.060205 celldm(2)= 1.418324 celldm(3)= 3.252322 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 1.418324 0.000000 ) a(3) = ( 0.000000 0.000000 3.252322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.705058 -0.000000 ) b(3) = ( 0.000000 0.000000 0.307473 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 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 ) ( 0.7091620 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6261610 ) 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 ) ( 0.7091620 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6261610 ) 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 0.1024909), wk = 0.0190476 k( 3) = ( 0.0000000 0.1410115 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1410115 0.1024909), wk = 0.0380952 k( 5) = ( 0.0000000 0.2820230 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2820230 0.1024909), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1024909), wk = 0.0190476 k( 9) = ( 0.1428571 0.1410115 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1410115 0.1024909), wk = 0.0380952 k( 11) = ( 0.1428571 0.2820230 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2820230 0.1024909), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1024909), wk = 0.0190476 k( 15) = ( 0.2857143 0.1410115 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1410115 0.1024909), wk = 0.0380952 k( 17) = ( 0.2857143 0.2820230 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2820230 0.1024909), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1024909), wk = 0.0190476 k( 21) = ( 0.4285714 0.1410115 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1410115 0.1024909), wk = 0.0380952 k( 23) = ( 0.4285714 0.2820230 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2820230 0.1024909), wk = 0.0380952 k( 25) = ( -0.1428571 0.0000000 0.1024909), wk = 0.0190476 k( 26) = ( -0.1428571 -0.1410115 0.1024909), wk = 0.0380952 k( 27) = ( -0.1428571 -0.2820230 0.1024909), wk = 0.0380952 k( 28) = ( -0.2857143 0.0000000 0.1024909), wk = 0.0190476 k( 29) = ( -0.2857143 -0.1410115 0.1024909), wk = 0.0380952 k( 30) = ( -0.2857143 -0.2820230 0.1024909), wk = 0.0380952 k( 31) = ( -0.4285714 0.0000000 0.1024909), wk = 0.0190476 k( 32) = ( -0.4285714 -0.1410115 0.1024909), wk = 0.0380952 k( 33) = ( -0.4285714 -0.2820230 0.1024909), 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: 229205 G-vectors FFT dimensions: ( 45, 72, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 850, 86) NL pseudopotentials 1.97 Mb ( 425, 304) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3182) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.46 Mb ( 850, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 304, 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 71.98124, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 86.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 38.2 secs total energy = -273.97899124 Ry Harris-Foulkes estimate = -275.80933816 Ry estimated scf accuracy < 2.45708226 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 4.4 total cpu time spent up to now is 66.9 secs total energy = -273.89272948 Ry Harris-Foulkes estimate = -276.51153935 Ry estimated scf accuracy < 6.45966619 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.3 total cpu time spent up to now is 93.3 secs total energy = -275.09858595 Ry Harris-Foulkes estimate = -275.18810565 Ry estimated scf accuracy < 0.20672102 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 2.5 total cpu time spent up to now is 114.9 secs total energy = -275.13368089 Ry Harris-Foulkes estimate = -275.14589631 Ry estimated scf accuracy < 0.02354447 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 140.4 secs total energy = -275.13982702 Ry Harris-Foulkes estimate = -275.14140887 Ry estimated scf accuracy < 0.00382598 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 3.6 total cpu time spent up to now is 165.1 secs total energy = -275.14058547 Ry Harris-Foulkes estimate = -275.14061782 Ry estimated scf accuracy < 0.00007711 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.3 total cpu time spent up to now is 189.8 secs total energy = -275.14061601 Ry Harris-Foulkes estimate = -275.14061775 Ry estimated scf accuracy < 0.00000732 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 212.0 secs total energy = -275.14061799 Ry Harris-Foulkes estimate = -275.14061772 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 2.3 total cpu time spent up to now is 234.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28645 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.3515 -15.3515 -15.3194 -15.3194 -15.1896 -15.1896 -15.1580 -15.1580 -11.2890 -11.2890 -11.2288 -11.2288 -10.9332 -10.9332 -10.8771 -10.8771 -4.2290 -4.2290 -4.1682 -4.1682 -3.8598 -3.8598 -3.8354 -3.8354 -2.8657 -2.8657 -2.3720 -2.3720 -1.9484 -1.9484 -1.6986 -1.6986 -1.6522 -1.6522 -1.5403 -1.5403 -1.5365 -1.5365 -1.4778 -1.4778 -1.3102 -1.3102 -1.1310 -1.1310 -1.0954 -1.0954 -1.0871 -1.0871 0.2555 0.2555 0.7124 0.7124 1.0226 1.0226 1.9632 1.9632 2.0962 2.0962 2.2153 2.2153 2.5446 2.5446 2.6745 2.6745 6.7847 6.7847 7.0013 7.0013 7.1144 7.1144 7.2820 7.2820 7.3100 7.3100 7.8237 7.8238 7.8668 7.8669 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 0.1025 ( 28676 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.3445 -15.3445 -15.3287 -15.3287 -15.1804 -15.1804 -15.1648 -15.1648 -11.2756 -11.2756 -11.2458 -11.2458 -10.9171 -10.9171 -10.8894 -10.8894 -4.2035 -4.2035 -4.1706 -4.1706 -3.8780 -3.8780 -3.8707 -3.8707 -2.7222 -2.7222 -2.4566 -2.4566 -1.9971 -1.9971 -1.8355 -1.8355 -1.6692 -1.6692 -1.5939 -1.5939 -1.3860 -1.3860 -1.3425 -1.3425 -1.2480 -1.2480 -1.1652 -1.1652 -1.1321 -1.1321 -1.1263 -1.1263 0.3043 0.3043 0.4832 0.4832 1.3595 1.3595 1.7792 1.7792 2.1197 2.1197 2.1772 2.1772 2.5850 2.5850 2.6481 2.6481 6.9926 6.9926 7.1554 7.1554 7.1623 7.1623 7.2510 7.2510 7.2885 7.2885 7.5228 7.5228 7.6940 7.6943 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 0.1410-0.0000 ( 28666 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.3340 -15.3340 -15.3076 -15.3076 -15.1942 -15.1942 -15.1691 -15.1691 -11.2727 -11.2727 -11.2039 -11.2039 -10.9859 -10.9859 -10.9218 -10.9218 -4.1224 -4.1224 -4.1075 -4.1075 -3.9004 -3.9004 -3.8194 -3.8194 -2.6539 -2.6539 -2.5968 -2.5968 -2.0845 -2.0845 -2.0711 -2.0711 -1.6373 -1.6373 -1.5000 -1.5000 -1.4697 -1.4697 -1.3057 -1.3057 -1.2794 -1.2794 -1.2660 -1.2660 -1.1644 -1.1644 -1.1383 -1.1383 0.5993 0.5993 1.0667 1.0667 1.1904 1.1904 2.0126 2.0126 2.0337 2.0337 2.2506 2.2506 2.3572 2.3572 2.6072 2.6072 6.7772 6.7773 6.9998 6.9999 7.0577 7.0577 7.3607 7.3607 7.4191 7.4191 7.4810 7.4810 7.6715 7.6716 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 0.1410 0.1025 ( 28655 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.3282 -15.3282 -15.3152 -15.3152 -15.1869 -15.1869 -15.1746 -15.1746 -11.2581 -11.2581 -11.2244 -11.2244 -10.9666 -10.9666 -10.9352 -10.9352 -4.1304 -4.1304 -4.1153 -4.1153 -3.8709 -3.8709 -3.8233 -3.8233 -2.6931 -2.6931 -2.6159 -2.6159 -2.0822 -2.0822 -1.9304 -1.9304 -1.6119 -1.6119 -1.5733 -1.5733 -1.5474 -1.5474 -1.4195 -1.4195 -1.2565 -1.2565 -1.1902 -1.1902 -1.1534 -1.1534 -1.1008 -1.1008 0.6516 0.6516 0.8227 0.8227 1.5220 1.5220 1.8793 1.8793 2.0502 2.0502 2.1494 2.1494 2.4614 2.4614 2.5675 2.5675 6.8927 6.8927 6.9807 6.9807 7.1544 7.1544 7.3531 7.3531 7.3725 7.3725 7.4007 7.4007 7.5675 7.5675 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 0.2820-0.0000 ( 28700 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.2964 -15.2964 -15.2858 -15.2858 -15.2048 -15.2048 -15.1958 -15.1958 -11.2116 -11.2116 -11.1334 -11.1334 -11.1027 -11.1027 -11.0272 -11.0272 -4.0285 -4.0285 -3.9139 -3.9139 -3.8436 -3.8436 -3.8346 -3.8346 -2.8626 -2.8626 -2.6923 -2.6923 -2.1537 -2.1537 -2.1458 -2.1458 -1.6368 -1.6368 -1.5566 -1.5566 -1.4910 -1.4910 -1.4291 -1.4291 -1.3085 -1.3085 -1.2632 -1.2632 -1.1845 -1.1845 -1.1473 -1.1473 1.2092 1.2092 1.4228 1.4228 1.7009 1.7009 1.9543 1.9543 2.0516 2.0516 2.0772 2.0772 2.3037 2.3037 2.4293 2.4293 6.4926 6.4926 6.5639 6.5639 6.7180 6.7180 6.9525 6.9525 7.6447 7.6447 7.6681 7.6681 7.7223 7.7225 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 0.2820 0.1025 ( 28695 PWs) bands (ev): -42.0731 -42.0731 -42.0731 -42.0731 -42.0684 -42.0684 -42.0684 -42.0684 -15.2939 -15.2939 -15.2886 -15.2886 -15.2024 -15.2024 -15.1979 -15.1979 -11.1992 -11.1992 -11.1662 -11.1662 -11.0706 -11.0706 -11.0389 -11.0389 -4.0109 -4.0109 -3.9532 -3.9532 -3.8450 -3.8450 -3.8091 -3.8091 -2.8308 -2.8308 -2.7209 -2.7209 -2.2396 -2.2396 -2.1019 -2.1019 -1.6294 -1.6294 -1.4786 -1.4786 -1.4591 -1.4591 -1.4470 -1.4470 -1.2937 -1.2937 -1.2728 -1.2728 -1.2444 -1.2444 -1.1573 -1.1573 1.2464 1.2464 1.3448 1.3448 1.8130 1.8130 1.9764 1.9764 1.9820 1.9820 2.0389 2.0389 2.3427 2.3427 2.4033 2.4033 6.5058 6.5058 6.5361 6.5361 6.7741 6.7741 6.8810 6.8810 7.6660 7.6660 7.7058 7.7058 7.7411 7.7411 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 ( 28697 PWs) bands (ev): -42.0728 -42.0728 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3306 -15.3306 -15.3017 -15.3017 -15.1842 -15.1842 -15.1559 -15.1559 -11.2422 -11.2422 -11.1883 -11.1883 -10.9182 -10.9182 -10.8670 -10.8670 -4.1668 -4.1668 -4.1295 -4.1295 -3.8440 -3.8440 -3.8130 -3.8130 -2.7848 -2.7848 -2.3722 -2.3722 -2.0290 -2.0290 -1.8830 -1.8830 -1.8392 -1.8392 -1.6448 -1.6448 -1.4985 -1.4985 -1.3754 -1.3754 -1.3230 -1.3230 -1.2943 -1.2943 -1.1432 -1.1432 -1.1179 -1.1179 0.3025 0.3025 0.7756 0.7756 1.0402 1.0402 1.7914 1.7914 1.8102 1.8102 1.8992 1.8992 2.2577 2.2577 2.3131 2.3131 6.9095 6.9095 6.9623 6.9623 7.1032 7.1032 7.2095 7.2095 7.3385 7.3385 7.5035 7.5035 7.8217 7.8286 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 0.1025 ( 28661 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3243 -15.3243 -15.3101 -15.3101 -15.1760 -15.1760 -15.1620 -15.1620 -11.2302 -11.2302 -11.2036 -11.2036 -10.9036 -10.9036 -10.8783 -10.8783 -4.1503 -4.1503 -4.1309 -4.1309 -3.8514 -3.8514 -3.8377 -3.8377 -2.6852 -2.6852 -2.4809 -2.4809 -2.0037 -2.0037 -1.8280 -1.8280 -1.7864 -1.7864 -1.7670 -1.7670 -1.5010 -1.5010 -1.4413 -1.4413 -1.3016 -1.3016 -1.2253 -1.2253 -1.1421 -1.1421 -1.1267 -1.1267 0.3664 0.3664 0.5566 0.5566 1.3271 1.3271 1.6469 1.6469 1.8391 1.8391 1.9280 1.9280 2.2351 2.2351 2.2794 2.2794 6.9713 6.9713 7.0179 7.0179 7.0931 7.0931 7.3257 7.3257 7.3401 7.3401 7.6104 7.6104 7.6337 7.6338 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 0.1410-0.0000 ( 28650 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3143 -15.3143 -15.2906 -15.2906 -15.1880 -15.1880 -15.1654 -15.1654 -11.2284 -11.2284 -11.1669 -11.1669 -10.9674 -10.9674 -10.9091 -10.9091 -4.0857 -4.0857 -4.0515 -4.0515 -3.8643 -3.8643 -3.7835 -3.7835 -2.6021 -2.6021 -2.5688 -2.5688 -2.1426 -2.1426 -2.0738 -2.0738 -1.7680 -1.7680 -1.7314 -1.7314 -1.5646 -1.5646 -1.4162 -1.4162 -1.3169 -1.3169 -1.2341 -1.2341 -1.2052 -1.2052 -1.1922 -1.1922 0.6472 0.6472 1.1139 1.1139 1.1893 1.1893 1.7180 1.7180 1.8208 1.8208 1.9522 1.9522 2.1524 2.1524 2.3091 2.3091 6.8907 6.8907 7.0417 7.0417 7.0495 7.0495 7.1545 7.1545 7.2069 7.2069 7.4691 7.4692 7.6954 7.6964 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 0.1410 0.1025 ( 28684 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3091 -15.3091 -15.2974 -15.2974 -15.1815 -15.1815 -15.1703 -15.1703 -11.2154 -11.2154 -11.1852 -11.1852 -10.9499 -10.9499 -10.9214 -10.9214 -4.0833 -4.0833 -4.0653 -4.0653 -3.8371 -3.8371 -3.7947 -3.7947 -2.6317 -2.6317 -2.5820 -2.5820 -2.1206 -2.1206 -1.9972 -1.9972 -1.7857 -1.7857 -1.7317 -1.7317 -1.5384 -1.5384 -1.4951 -1.4951 -1.3739 -1.3739 -1.2726 -1.2726 -1.1529 -1.1529 -1.1402 -1.1402 0.7030 0.7030 0.8733 0.8733 1.4634 1.4634 1.6686 1.6686 1.8336 1.8336 1.9548 1.9548 2.1530 2.1530 2.2471 2.2471 6.9455 6.9455 6.9973 6.9973 7.0854 7.0854 7.1503 7.1503 7.2994 7.2994 7.4160 7.4160 7.7095 7.7098 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 0.2820-0.0000 ( 28677 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.2796 -15.2796 -15.2701 -15.2701 -15.1970 -15.1970 -15.1888 -15.1888 -11.1745 -11.1745 -11.1045 -11.1045 -11.0754 -11.0754 -11.0074 -11.0074 -3.9761 -3.9761 -3.8597 -3.8597 -3.8048 -3.8048 -3.7882 -3.7882 -2.8170 -2.8170 -2.6419 -2.6419 -2.2183 -2.2183 -2.1763 -2.1763 -1.7364 -1.7364 -1.6959 -1.6959 -1.5834 -1.5834 -1.5444 -1.5444 -1.3896 -1.3896 -1.3599 -1.3599 -1.2523 -1.2523 -1.1782 -1.1782 1.2147 1.2147 1.3682 1.3682 1.6512 1.6512 1.7005 1.7005 1.8077 1.8077 1.9271 1.9271 2.0843 2.0843 2.2862 2.2862 6.5478 6.5478 6.5832 6.5832 6.7508 6.7508 6.9560 6.9560 7.4244 7.4244 7.4561 7.4562 7.7796 7.7800 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 0.2820 0.1025 ( 28686 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.2774 -15.2774 -15.2727 -15.2727 -15.1948 -15.1948 -15.1907 -15.1907 -11.1634 -11.1634 -11.1337 -11.1337 -11.0467 -11.0467 -11.0181 -11.0181 -3.9574 -3.9574 -3.9035 -3.9035 -3.7942 -3.7942 -3.7729 -3.7729 -2.7805 -2.7805 -2.6787 -2.6787 -2.2602 -2.2602 -2.1545 -2.1545 -1.7588 -1.7588 -1.6521 -1.6521 -1.5966 -1.5966 -1.5116 -1.5116 -1.3925 -1.3925 -1.3284 -1.3284 -1.2725 -1.2725 -1.2075 -1.2075 1.2476 1.2476 1.3245 1.3245 1.6081 1.6081 1.6364 1.6364 1.9442 1.9442 1.9825 1.9825 2.0864 2.0864 2.2098 2.2098 6.5620 6.5620 6.5786 6.5786 6.7945 6.7945 6.8947 6.8947 7.4192 7.4192 7.4456 7.4456 7.7602 7.7606 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 ( 28627 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2778 -15.2778 -15.2581 -15.2581 -15.1759 -15.1759 -15.1563 -15.1563 -11.1222 -11.1222 -11.0862 -11.0862 -10.8931 -10.8931 -10.8559 -10.8559 -4.0334 -4.0334 -4.0082 -4.0082 -3.8117 -3.8117 -3.7872 -3.7872 -2.5776 -2.5776 -2.5552 -2.5552 -2.3291 -2.3291 -2.0927 -2.0927 -1.9781 -1.9781 -1.7478 -1.7478 -1.5506 -1.5506 -1.5228 -1.5228 -1.3335 -1.3335 -1.3232 -1.3232 -1.3076 -1.3076 -1.2197 -1.2197 0.4164 0.4164 0.8996 0.8996 1.0531 1.0531 1.2518 1.2518 1.2639 1.2639 1.3980 1.3980 1.6277 1.6277 1.8926 1.8926 6.6571 6.6571 6.7158 6.7158 6.9499 6.9499 7.1080 7.1080 7.2535 7.2535 7.5475 7.5475 7.5696 7.5696 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 0.1025 ( 28681 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2735 -15.2735 -15.2638 -15.2638 -15.1702 -15.1702 -15.1605 -15.1605 -11.1142 -11.1142 -11.0964 -11.0964 -10.8826 -10.8826 -10.8642 -10.8642 -4.0311 -4.0311 -4.0189 -4.0189 -3.7975 -3.7975 -3.7856 -3.7856 -2.6323 -2.6323 -2.6178 -2.6178 -2.1855 -2.1855 -2.0166 -2.0166 -1.9215 -1.9215 -1.8186 -1.8186 -1.7053 -1.7053 -1.5380 -1.5380 -1.3735 -1.3735 -1.2691 -1.2691 -1.2571 -1.2571 -1.2148 -1.2148 0.4965 0.4965 0.7099 0.7099 1.0829 1.0829 1.1820 1.1820 1.4667 1.4667 1.4951 1.4951 1.5869 1.5869 1.7860 1.7860 6.6504 6.6504 6.6826 6.6826 7.0440 7.0440 7.1191 7.1191 7.2725 7.2725 7.4201 7.4201 7.6457 7.6457 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 0.1410-0.0000 ( 28648 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2651 -15.2651 -15.2490 -15.2490 -15.1772 -15.1772 -15.1616 -15.1616 -11.1161 -11.1161 -11.0748 -11.0748 -10.9316 -10.9316 -10.8900 -10.8900 -3.9931 -3.9931 -3.9136 -3.9136 -3.7866 -3.7866 -3.7282 -3.7282 -2.5863 -2.5863 -2.4787 -2.4787 -2.2983 -2.2983 -2.1808 -2.1808 -1.9673 -1.9673 -1.9353 -1.9353 -1.7443 -1.7443 -1.6961 -1.6961 -1.3770 -1.3770 -1.3478 -1.3478 -1.3313 -1.3313 -1.2381 -1.2381 0.7064 0.7064 0.9910 0.9910 1.1667 1.1667 1.1920 1.1920 1.4556 1.4556 1.5438 1.5438 1.5724 1.5724 2.0503 2.0503 6.6639 6.6639 6.7069 6.7069 7.0200 7.0200 7.0746 7.0746 7.1551 7.1551 7.3488 7.3488 7.3848 7.3848 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 0.1410 0.1025 ( 28660 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2616 -15.2616 -15.2536 -15.2536 -15.1727 -15.1727 -15.1650 -15.1650 -11.1073 -11.1073 -11.0870 -11.0870 -10.9192 -10.9192 -10.8988 -10.8988 -3.9754 -3.9754 -3.9358 -3.9358 -3.7717 -3.7717 -3.7417 -3.7417 -2.5663 -2.5663 -2.4988 -2.4988 -2.2578 -2.2578 -2.1431 -2.1431 -2.0868 -2.0868 -1.9771 -1.9771 -1.6959 -1.6959 -1.5690 -1.5690 -1.4541 -1.4541 -1.3748 -1.3748 -1.3125 -1.3125 -1.2458 -1.2458 0.7616 0.7616 0.9058 0.9058 1.1348 1.1348 1.1623 1.1623 1.5287 1.5287 1.5502 1.5502 1.6901 1.6901 1.9467 1.9467 6.6791 6.6791 6.7290 6.7290 6.9719 6.9719 7.0563 7.0563 7.2170 7.2170 7.3166 7.3166 7.4274 7.4276 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 0.2820-0.0000 ( 28632 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2387 -15.2387 -15.2324 -15.2324 -15.1815 -15.1815 -15.1757 -15.1757 -11.0839 -11.0839 -11.0364 -11.0364 -11.0139 -11.0139 -10.9667 -10.9667 -3.8513 -3.8513 -3.7445 -3.7445 -3.7131 -3.7131 -3.6800 -3.6800 -2.7045 -2.7045 -2.5020 -2.5020 -2.4188 -2.4188 -2.3106 -2.3106 -2.0235 -2.0235 -1.9670 -1.9670 -1.8032 -1.8032 -1.6584 -1.6584 -1.5007 -1.5007 -1.4813 -1.4813 -1.4462 -1.4462 -1.3380 -1.3380 0.9641 0.9641 0.9895 0.9895 1.1949 1.1949 1.3625 1.3625 1.5804 1.5804 1.7242 1.7242 2.0066 2.0066 2.2175 2.2175 6.5357 6.5357 6.6489 6.6490 6.7392 6.7392 6.9124 6.9125 7.1019 7.1020 7.1591 7.1597 7.2498 7.2548 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 0.2820 0.1025 ( 28647 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2372 -15.2372 -15.2341 -15.2341 -15.1799 -15.1799 -15.1771 -15.1771 -11.0763 -11.0763 -11.0560 -11.0560 -10.9943 -10.9943 -10.9742 -10.9742 -3.8316 -3.8316 -3.7826 -3.7826 -3.6962 -3.6962 -3.6815 -3.6815 -2.6590 -2.6590 -2.5655 -2.5655 -2.3793 -2.3793 -2.3342 -2.3342 -2.0408 -2.0408 -1.9310 -1.9310 -1.8267 -1.8267 -1.6591 -1.6591 -1.5091 -1.5091 -1.4468 -1.4468 -1.4253 -1.4253 -1.3727 -1.3727 0.9949 0.9949 1.0486 1.0486 1.1055 1.1055 1.2109 1.2109 1.7303 1.7303 1.8327 1.8327 1.9837 1.9837 2.1320 2.1320 6.5789 6.5789 6.6363 6.6363 6.7692 6.7692 6.8661 6.8661 7.0814 7.0815 7.1238 7.1239 7.2703 7.2762 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 ( 28648 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2177 -15.2177 -15.2107 -15.2107 -15.1811 -15.1811 -15.1741 -15.1741 -10.9833 -10.9833 -10.9725 -10.9725 -10.9017 -10.9017 -10.8862 -10.8862 -3.9219 -3.9219 -3.8481 -3.8481 -3.8271 -3.8271 -3.7937 -3.7937 -2.7917 -2.7917 -2.6917 -2.6917 -2.2555 -2.2555 -2.2067 -2.2067 -1.9676 -1.9676 -1.7284 -1.7284 -1.7234 -1.7234 -1.5373 -1.5373 -1.5286 -1.5286 -1.4334 -1.4334 -1.2998 -1.2998 -1.2877 -1.2877 0.5004 0.5004 0.7159 0.7159 0.8376 0.8376 0.9162 0.9162 1.1421 1.1421 1.2409 1.2409 1.3004 1.3004 1.5642 1.5642 6.4371 6.4371 6.5380 6.5380 6.6226 6.6226 6.7552 6.7552 7.4648 7.4648 7.5541 7.5541 7.5594 7.5598 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 0.1025 ( 28633 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2161 -15.2161 -15.2127 -15.2127 -15.1791 -15.1791 -15.1756 -15.1756 -10.9809 -10.9809 -10.9756 -10.9756 -10.8974 -10.8974 -10.8897 -10.8897 -3.9121 -3.9121 -3.8787 -3.8787 -3.8113 -3.8113 -3.7904 -3.7904 -2.7381 -2.7381 -2.5678 -2.5678 -2.5285 -2.5285 -2.3116 -2.3116 -1.7617 -1.7617 -1.7013 -1.7013 -1.6530 -1.6530 -1.4893 -1.4893 -1.4783 -1.4783 -1.4639 -1.4639 -1.4326 -1.4326 -1.3174 -1.3174 0.5555 0.5555 0.7238 0.7238 0.7390 0.7390 0.8036 0.8036 1.2448 1.2448 1.2880 1.2880 1.3483 1.3483 1.5113 1.5113 6.4658 6.4658 6.5594 6.5594 6.6044 6.6044 6.7129 6.7129 7.4487 7.4487 7.5019 7.5019 7.6319 7.6319 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 0.1410-0.0000 ( 28626 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2104 -15.2104 -15.2048 -15.2048 -15.1790 -15.1790 -15.1733 -15.1733 -10.9896 -10.9896 -10.9766 -10.9766 -10.9239 -10.9239 -10.9073 -10.9073 -3.8781 -3.8781 -3.7935 -3.7935 -3.7499 -3.7499 -3.7366 -3.7366 -2.6868 -2.6868 -2.5887 -2.5887 -2.3300 -2.3300 -2.2380 -2.2380 -2.0170 -2.0170 -1.8792 -1.8792 -1.8272 -1.8272 -1.7608 -1.7608 -1.6320 -1.6320 -1.5173 -1.5173 -1.3799 -1.3799 -1.3369 -1.3369 0.5912 0.5912 0.6323 0.6323 0.8984 0.8984 1.0307 1.0307 1.2569 1.2569 1.3761 1.3761 1.6200 1.6200 1.8232 1.8232 6.4307 6.4307 6.4523 6.4523 6.7774 6.7774 6.7829 6.7829 7.2420 7.2423 7.2956 7.2956 7.4010 7.4015 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 0.1410 0.1025 ( 28621 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2092 -15.2092 -15.2064 -15.2064 -15.1774 -15.1774 -15.1746 -15.1746 -10.9869 -10.9869 -10.9805 -10.9805 -10.9191 -10.9191 -10.9109 -10.9109 -3.8557 -3.8557 -3.8062 -3.8062 -3.7627 -3.7627 -3.7403 -3.7403 -2.6242 -2.6242 -2.5157 -2.5157 -2.4439 -2.4439 -2.3243 -2.3243 -2.0121 -2.0121 -1.9530 -1.9530 -1.7234 -1.7234 -1.7112 -1.7112 -1.5723 -1.5723 -1.4810 -1.4810 -1.4399 -1.4399 -1.3818 -1.3818 0.6415 0.6415 0.6886 0.6886 0.7948 0.7948 0.8704 0.8704 1.3935 1.3935 1.5060 1.5060 1.5825 1.5825 1.7455 1.7455 6.4865 6.4865 6.5252 6.5252 6.6897 6.6897 6.7211 6.7211 7.2705 7.2705 7.3398 7.3398 7.3646 7.3646 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 0.2820-0.0000 ( 28624 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.1966 -15.1966 -15.1945 -15.1945 -15.1763 -15.1763 -15.1741 -15.1741 -10.9919 -10.9919 -10.9758 -10.9758 -10.9670 -10.9670 -10.9496 -10.9496 -3.7250 -3.7250 -3.6701 -3.6701 -3.6370 -3.6370 -3.6211 -3.6211 -2.6487 -2.6487 -2.5454 -2.5454 -2.4585 -2.4585 -2.3231 -2.3231 -2.2459 -2.2459 -2.1199 -2.1199 -1.8767 -1.8767 -1.8093 -1.8093 -1.6225 -1.6225 -1.5836 -1.5836 -1.5694 -1.5694 -1.5422 -1.5422 0.6360 0.6360 0.6638 0.6638 0.8670 0.8670 0.9343 0.9343 1.6809 1.6809 1.7419 1.7419 2.0840 2.0840 2.1612 2.1612 6.4447 6.4447 6.5607 6.5608 6.7402 6.7403 6.8309 6.8309 6.8534 6.8535 6.9152 6.9152 7.0868 7.0902 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 0.2820 0.1025 ( 28645 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.1961 -15.1961 -15.1951 -15.1951 -15.1757 -15.1757 -15.1746 -15.1746 -10.9894 -10.9894 -10.9825 -10.9825 -10.9600 -10.9600 -10.9525 -10.9525 -3.7083 -3.7083 -3.6732 -3.6732 -3.6468 -3.6468 -3.6280 -3.6280 -2.5963 -2.5963 -2.5353 -2.5353 -2.4947 -2.4947 -2.4521 -2.4521 -2.1552 -2.1552 -2.0044 -2.0044 -1.9558 -1.9558 -1.8297 -1.8297 -1.6009 -1.6009 -1.5944 -1.5944 -1.5764 -1.5764 -1.5502 -1.5502 0.6838 0.6838 0.7140 0.7140 0.8000 0.8000 0.8497 0.8497 1.7911 1.7911 1.8512 1.8512 2.0032 2.0032 2.0724 2.0724 6.5032 6.5032 6.6025 6.6025 6.6464 6.6464 6.7163 6.7163 6.9573 6.9575 6.9771 6.9774 7.0505 7.0517 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 0.1025 ( 28661 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3243 -15.3243 -15.3101 -15.3101 -15.1760 -15.1760 -15.1620 -15.1620 -11.2302 -11.2302 -11.2036 -11.2036 -10.9036 -10.9036 -10.8783 -10.8783 -4.1503 -4.1503 -4.1309 -4.1309 -3.8514 -3.8514 -3.8377 -3.8377 -2.6852 -2.6852 -2.4809 -2.4809 -2.0037 -2.0037 -1.8280 -1.8280 -1.7864 -1.7864 -1.7670 -1.7670 -1.5010 -1.5010 -1.4413 -1.4413 -1.3016 -1.3016 -1.2253 -1.2253 -1.1421 -1.1421 -1.1267 -1.1267 0.3664 0.3664 0.5566 0.5566 1.3271 1.3271 1.6469 1.6469 1.8391 1.8391 1.9280 1.9280 2.2351 2.2351 2.2794 2.2794 6.9713 6.9713 7.0179 7.0179 7.0931 7.0931 7.3257 7.3257 7.3401 7.3401 7.6104 7.6104 7.6338 7.6338 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 =-0.1429-0.1410 0.1025 ( 28684 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.3091 -15.3091 -15.2974 -15.2974 -15.1815 -15.1815 -15.1703 -15.1703 -11.2154 -11.2154 -11.1852 -11.1852 -10.9499 -10.9499 -10.9214 -10.9214 -4.0833 -4.0833 -4.0653 -4.0653 -3.8371 -3.8371 -3.7947 -3.7947 -2.6317 -2.6317 -2.5820 -2.5820 -2.1206 -2.1206 -1.9971 -1.9971 -1.7857 -1.7857 -1.7317 -1.7317 -1.5384 -1.5384 -1.4951 -1.4951 -1.3739 -1.3739 -1.2726 -1.2726 -1.1529 -1.1529 -1.1402 -1.1402 0.7030 0.7030 0.8733 0.8733 1.4634 1.4634 1.6686 1.6686 1.8336 1.8336 1.9548 1.9548 2.1530 2.1530 2.2471 2.2471 6.9455 6.9455 6.9973 6.9973 7.0854 7.0854 7.1503 7.1503 7.2995 7.2995 7.4160 7.4160 7.7095 7.7101 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 =-0.1429-0.2820 0.1025 ( 28686 PWs) bands (ev): -42.0727 -42.0727 -42.0727 -42.0727 -42.0685 -42.0685 -42.0685 -42.0685 -15.2774 -15.2774 -15.2727 -15.2727 -15.1948 -15.1948 -15.1907 -15.1907 -11.1634 -11.1634 -11.1337 -11.1337 -11.0467 -11.0467 -11.0181 -11.0181 -3.9574 -3.9574 -3.9035 -3.9035 -3.7942 -3.7942 -3.7729 -3.7729 -2.7805 -2.7805 -2.6787 -2.6787 -2.2602 -2.2602 -2.1545 -2.1545 -1.7588 -1.7588 -1.6521 -1.6521 -1.5966 -1.5966 -1.5116 -1.5116 -1.3925 -1.3925 -1.3284 -1.3284 -1.2725 -1.2725 -1.2075 -1.2075 1.2476 1.2476 1.3245 1.3245 1.6081 1.6081 1.6364 1.6364 1.9442 1.9442 1.9825 1.9825 2.0864 2.0864 2.2098 2.2098 6.5620 6.5620 6.5786 6.5786 6.7945 6.7945 6.8947 6.8947 7.4192 7.4193 7.4456 7.4457 7.7601 7.7612 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 0.1025 ( 28681 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2735 -15.2735 -15.2638 -15.2638 -15.1702 -15.1702 -15.1605 -15.1605 -11.1142 -11.1142 -11.0964 -11.0964 -10.8826 -10.8826 -10.8642 -10.8642 -4.0311 -4.0311 -4.0189 -4.0189 -3.7976 -3.7976 -3.7856 -3.7856 -2.6323 -2.6323 -2.6178 -2.6178 -2.1854 -2.1854 -2.0166 -2.0166 -1.9215 -1.9215 -1.8186 -1.8186 -1.7053 -1.7053 -1.5380 -1.5380 -1.3735 -1.3735 -1.2691 -1.2691 -1.2571 -1.2571 -1.2148 -1.2148 0.4965 0.4965 0.7099 0.7099 1.0829 1.0829 1.1820 1.1820 1.4667 1.4667 1.4951 1.4951 1.5869 1.5869 1.7860 1.7860 6.6504 6.6504 6.6826 6.6826 7.0439 7.0439 7.1191 7.1191 7.2725 7.2725 7.4201 7.4201 7.6457 7.6457 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 =-0.2857-0.1410 0.1025 ( 28660 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2616 -15.2616 -15.2536 -15.2536 -15.1727 -15.1727 -15.1650 -15.1650 -11.1073 -11.1073 -11.0870 -11.0870 -10.9192 -10.9192 -10.8988 -10.8988 -3.9754 -3.9754 -3.9358 -3.9358 -3.7717 -3.7717 -3.7417 -3.7417 -2.5663 -2.5663 -2.4988 -2.4988 -2.2578 -2.2578 -2.1431 -2.1431 -2.0868 -2.0868 -1.9771 -1.9771 -1.6959 -1.6959 -1.5690 -1.5690 -1.4540 -1.4540 -1.3748 -1.3748 -1.3125 -1.3125 -1.2458 -1.2458 0.7616 0.7616 0.9058 0.9058 1.1348 1.1348 1.1623 1.1623 1.5287 1.5287 1.5502 1.5502 1.6901 1.6901 1.9467 1.9467 6.6791 6.6791 6.7290 6.7290 6.9719 6.9719 7.0563 7.0563 7.2169 7.2169 7.3166 7.3166 7.4272 7.4274 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 =-0.2857-0.2820 0.1025 ( 28647 PWs) bands (ev): -42.0718 -42.0718 -42.0718 -42.0718 -42.0689 -42.0689 -42.0689 -42.0689 -15.2372 -15.2372 -15.2341 -15.2341 -15.1799 -15.1799 -15.1771 -15.1771 -11.0763 -11.0763 -11.0560 -11.0560 -10.9943 -10.9943 -10.9742 -10.9742 -3.8316 -3.8316 -3.7826 -3.7826 -3.6963 -3.6963 -3.6815 -3.6815 -2.6590 -2.6590 -2.5655 -2.5655 -2.3793 -2.3793 -2.3342 -2.3342 -2.0408 -2.0408 -1.9310 -1.9310 -1.8267 -1.8267 -1.6591 -1.6591 -1.5091 -1.5091 -1.4468 -1.4468 -1.4253 -1.4253 -1.3727 -1.3727 0.9949 0.9949 1.0486 1.0486 1.1055 1.1055 1.2109 1.2109 1.7303 1.7303 1.8327 1.8327 1.9837 1.9837 2.1320 2.1320 6.5789 6.5789 6.6363 6.6363 6.7692 6.7692 6.8661 6.8661 7.0814 7.0815 7.1236 7.1240 7.2723 7.2756 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 0.1025 ( 28633 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2161 -15.2161 -15.2127 -15.2127 -15.1791 -15.1791 -15.1756 -15.1756 -10.9809 -10.9809 -10.9756 -10.9756 -10.8974 -10.8974 -10.8897 -10.8897 -3.9121 -3.9121 -3.8787 -3.8787 -3.8113 -3.8113 -3.7904 -3.7904 -2.7381 -2.7381 -2.5678 -2.5678 -2.5285 -2.5285 -2.3116 -2.3116 -1.7617 -1.7617 -1.7013 -1.7013 -1.6530 -1.6530 -1.4893 -1.4893 -1.4783 -1.4783 -1.4639 -1.4639 -1.4326 -1.4326 -1.3174 -1.3174 0.5555 0.5555 0.7238 0.7238 0.7390 0.7390 0.8036 0.8036 1.2448 1.2448 1.2880 1.2880 1.3483 1.3483 1.5113 1.5113 6.4659 6.4659 6.5594 6.5594 6.6044 6.6044 6.7129 6.7129 7.4487 7.4487 7.5019 7.5019 7.6318 7.6319 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 =-0.4286-0.1410 0.1025 ( 28621 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.2092 -15.2092 -15.2064 -15.2064 -15.1774 -15.1774 -15.1746 -15.1746 -10.9869 -10.9869 -10.9805 -10.9805 -10.9191 -10.9191 -10.9109 -10.9109 -3.8558 -3.8558 -3.8062 -3.8062 -3.7627 -3.7627 -3.7403 -3.7403 -2.6242 -2.6242 -2.5157 -2.5157 -2.4439 -2.4439 -2.3243 -2.3243 -2.0121 -2.0121 -1.9530 -1.9530 -1.7234 -1.7234 -1.7112 -1.7112 -1.5723 -1.5723 -1.4810 -1.4810 -1.4399 -1.4399 -1.3818 -1.3818 0.6415 0.6415 0.6886 0.6886 0.7948 0.7948 0.8704 0.8704 1.3935 1.3935 1.5060 1.5060 1.5825 1.5825 1.7455 1.7455 6.4866 6.4866 6.5252 6.5252 6.6897 6.6897 6.7211 6.7211 7.2705 7.2711 7.3398 7.3403 7.3646 7.3654 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 =-0.4286-0.2820 0.1025 ( 28645 PWs) bands (ev): -42.0707 -42.0707 -42.0707 -42.0707 -42.0696 -42.0696 -42.0696 -42.0696 -15.1961 -15.1961 -15.1951 -15.1951 -15.1757 -15.1757 -15.1746 -15.1746 -10.9894 -10.9894 -10.9825 -10.9825 -10.9600 -10.9600 -10.9525 -10.9525 -3.7083 -3.7083 -3.6732 -3.6732 -3.6468 -3.6468 -3.6280 -3.6280 -2.5963 -2.5963 -2.5353 -2.5353 -2.4947 -2.4947 -2.4521 -2.4521 -2.1552 -2.1552 -2.0044 -2.0044 -1.9558 -1.9558 -1.8297 -1.8297 -1.6009 -1.6009 -1.5944 -1.5944 -1.5764 -1.5764 -1.5502 -1.5502 0.6838 0.6838 0.7140 0.7140 0.8000 0.8000 0.8497 0.8497 1.7911 1.7911 1.8512 1.8512 2.0032 2.0032 2.0724 2.0724 6.5032 6.5032 6.6025 6.6025 6.6463 6.6464 6.7163 6.7163 6.9573 6.9573 6.9772 6.9774 7.0506 7.0518 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 4.7695 ev ! total energy = -275.14061810 Ry Harris-Foulkes estimate = -275.14061809 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.40927000 Ry hartree contribution = 71.03713726 Ry xc contribution = -76.11511988 Ry ewald contribution = -171.65336548 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiCSN.save init_run : 10.29s CPU 10.49s WALL ( 1 calls) electrons : 220.10s CPU 221.89s WALL ( 1 calls) Called by init_run: wfcinit : 9.80s CPU 9.91s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 192.70s CPU 194.18s WALL ( 9 calls) sum_band : 26.40s CPU 26.65s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.08s WALL ( 10 calls) newd : 0.90s CPU 0.94s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.81s WALL ( 627 calls) cegterg : 185.19s CPU 186.48s WALL ( 297 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.75s WALL ( 297 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 136.30s CPU 137.60s WALL ( 1242 calls) s_psi : 8.81s CPU 8.78s WALL ( 1242 calls) g_psi : 0.22s CPU 0.24s WALL ( 912 calls) cdiaghg : 26.10s CPU 26.06s WALL ( 1209 calls) cegterg:over : 8.24s CPU 8.25s WALL ( 912 calls) cegterg:upda : 6.46s CPU 6.59s WALL ( 912 calls) cegterg:last : 2.32s CPU 2.31s WALL ( 297 calls) cdiaghg:chol : 1.08s CPU 1.02s WALL ( 1209 calls) cdiaghg:inve : 0.76s CPU 0.72s WALL ( 1209 calls) cdiaghg:para : 1.57s CPU 1.64s WALL ( 2418 calls) Called by h_psi: h_psi:vloc : 118.98s CPU 120.20s WALL ( 1242 calls) h_psi:vnl : 16.89s CPU 16.97s WALL ( 1242 calls) add_vuspsi : 8.27s CPU 8.30s WALL ( 1242 calls) General routines calbec : 11.40s CPU 11.43s WALL ( 1539 calls) fft : 0.14s CPU 0.14s WALL ( 186 calls) fftw : 134.13s CPU 135.65s WALL ( 358428 calls) Parallel routines fft_scatter : 76.10s CPU 76.72s WALL ( 358614 calls) PWSCF : 4m 6.46s CPU 4m12.47s WALL This run was terminated on: 10:12:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=