Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 60 47 16 1002 690 144 Max 61 48 17 1005 705 147 Sum 2181 1717 601 36113 25133 5229 bravais-lattice index = 14 lattice parameter (alat) = 13.8871 a.u. unit-cell volume = 795.0232 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 13.887055 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.837842 celldm(5)= -0.837842 celldm(6)= 0.675684 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.675684 0.737191 0.000000 ) a(3) = ( -0.837842 -0.368596 0.402688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.916565 1.241655 ) b(2) = ( 0.000000 1.356500 1.241655 ) b(3) = ( 0.000000 0.000000 2.483309 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3104137), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6208274), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.9312410), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.2416547), wk = 0.0034722 k( 6) = ( 0.0000000 0.2260833 0.2069425), wk = 0.0069444 k( 7) = ( 0.0000000 0.2260833 0.5173561), wk = 0.0069444 k( 8) = ( 0.0000000 0.2260833 0.8277698), wk = 0.0069444 k( 9) = ( 0.0000000 0.2260833 1.1381835), wk = 0.0069444 k( 10) = ( 0.0000000 0.2260833 -1.0347123), wk = 0.0069444 k( 11) = ( 0.0000000 0.2260833 -0.7242986), wk = 0.0069444 k( 12) = ( 0.0000000 0.2260833 -0.4138849), wk = 0.0069444 k( 13) = ( 0.0000000 0.2260833 -0.1034712), wk = 0.0069444 k( 14) = ( 0.0000000 0.4521666 0.4138849), wk = 0.0069444 k( 15) = ( 0.0000000 0.4521666 0.7242986), wk = 0.0069444 k( 16) = ( 0.0000000 0.4521666 1.0347123), wk = 0.0069444 k( 17) = ( 0.0000000 0.4521666 1.3451260), wk = 0.0069444 k( 18) = ( 0.0000000 0.4521666 -0.8277698), wk = 0.0069444 k( 19) = ( 0.0000000 0.4521666 -0.5173561), wk = 0.0069444 k( 20) = ( 0.0000000 0.4521666 -0.2069425), wk = 0.0069444 k( 21) = ( 0.0000000 0.4521666 0.1034712), wk = 0.0069444 k( 22) = ( 0.0000000 -0.6782500 -0.6208274), wk = 0.0069444 k( 23) = ( 0.0000000 -0.6782500 -0.3104137), wk = 0.0138889 k( 24) = ( 0.0000000 -0.6782500 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1527609 0.2069425), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1527609 0.5173561), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1527609 0.8277698), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1527609 1.1381835), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1527609 -1.0347123), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1527609 -0.7242986), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1527609 -0.4138849), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1527609 -0.1034712), wk = 0.0069444 k( 33) = ( 0.1666667 0.0733224 0.4138849), wk = 0.0069444 k( 34) = ( 0.1666667 0.0733224 0.7242986), wk = 0.0069444 k( 35) = ( 0.1666667 0.0733224 1.0347123), wk = 0.0069444 k( 36) = ( 0.1666667 0.0733224 1.3451260), wk = 0.0069444 k( 37) = ( 0.1666667 0.0733224 -0.8277698), wk = 0.0069444 k( 38) = ( 0.1666667 0.0733224 -0.5173561), wk = 0.0069444 k( 39) = ( 0.1666667 0.0733224 -0.2069425), wk = 0.0069444 k( 40) = ( 0.1666667 0.0733224 0.1034712), wk = 0.0069444 k( 41) = ( 0.1666667 0.2994057 0.6208274), wk = 0.0138889 k( 42) = ( 0.1666667 0.2994057 0.9312410), wk = 0.0138889 k( 43) = ( 0.1666667 0.2994057 1.2416547), wk = 0.0069444 k( 44) = ( 0.1666667 0.2994057 -0.3104137), wk = 0.0138889 k( 45) = ( 0.1666667 0.2994057 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.8310109 -0.4138849), wk = 0.0069444 k( 47) = ( 0.1666667 -0.8310109 -0.1034712), wk = 0.0069444 k( 48) = ( 0.1666667 -0.8310109 0.2069425), wk = 0.0069444 k( 49) = ( 0.1666667 -0.8310109 0.5173561), wk = 0.0069444 k( 50) = ( 0.1666667 -0.8310109 -1.6555396), wk = 0.0069444 k( 51) = ( 0.1666667 -0.8310109 -1.3451260), wk = 0.0069444 k( 52) = ( 0.1666667 -0.8310109 -1.0347123), wk = 0.0069444 k( 53) = ( 0.1666667 -0.8310109 -0.7242986), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6049275 -0.2069425), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6049275 0.1034712), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6049275 0.4138849), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6049275 0.7242986), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6049275 -1.4485972), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6049275 -1.1381835), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6049275 -0.8277698), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6049275 -0.5173561), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3788442 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3788442 0.3104137), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3788442 0.6208274), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3788442 0.9312410), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3788442 -1.2416547), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3055218 0.4138849), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3055218 0.7242986), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3055218 1.0347123), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3055218 1.3451260), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3055218 -0.8277698), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3055218 -0.5173561), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3055218 -0.2069425), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3055218 0.1034712), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0794385 0.6208274), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0794385 0.9312410), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0794385 1.2416547), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0794385 -0.3104137), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0794385 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1466449 0.8277698), wk = 0.0069444 k( 81) = ( 0.3333333 0.1466449 1.1381835), wk = 0.0069444 k( 82) = ( 0.3333333 0.1466449 1.4485972), wk = 0.0069444 k( 83) = ( 0.3333333 0.1466449 1.7590109), wk = 0.0069444 k( 84) = ( 0.3333333 0.1466449 -0.4138849), wk = 0.0069444 k( 85) = ( 0.3333333 0.1466449 -0.1034712), wk = 0.0069444 k( 86) = ( 0.3333333 0.1466449 0.2069425), wk = 0.0069444 k( 87) = ( 0.3333333 0.1466449 0.5173561), wk = 0.0069444 k( 88) = ( 0.3333333 -0.9837718 -0.2069425), wk = 0.0069444 k( 89) = ( 0.3333333 -0.9837718 0.1034712), wk = 0.0069444 k( 90) = ( 0.3333333 -0.9837718 0.4138849), wk = 0.0069444 k( 91) = ( 0.3333333 -0.9837718 0.7242986), wk = 0.0069444 k( 92) = ( 0.3333333 -0.9837718 -1.4485972), wk = 0.0069444 k( 93) = ( 0.3333333 -0.9837718 -1.1381835), wk = 0.0069444 k( 94) = ( 0.3333333 -0.9837718 -0.8277698), wk = 0.0069444 k( 95) = ( 0.3333333 -0.9837718 -0.5173561), wk = 0.0069444 k( 96) = ( 0.3333333 -0.7576884 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.7576884 0.3104137), wk = 0.0138889 k( 98) = ( 0.3333333 -0.7576884 0.6208274), wk = 0.0138889 k( 99) = ( 0.3333333 -0.7576884 0.9312410), wk = 0.0138889 k( 100) = ( 0.3333333 -0.7576884 -1.2416547), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5316051 0.2069425), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5316051 0.5173561), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5316051 0.8277698), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5316051 1.1381835), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5316051 -1.0347123), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5316051 -0.7242986), wk = 0.0069444 k( 107) = ( 0.3333333 -0.5316051 -0.4138849), wk = 0.0069444 k( 108) = ( 0.3333333 -0.5316051 -0.1034712), wk = 0.0069444 k( 109) = ( -0.5000000 0.4582827 -0.6208274), wk = 0.0069444 k( 110) = ( -0.5000000 0.4582827 -0.3104137), wk = 0.0138889 k( 111) = ( -0.5000000 0.4582827 -0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.6843660 -0.4138849), wk = 0.0069444 k( 113) = ( -0.5000000 0.6843660 -0.1034712), wk = 0.0069444 k( 114) = ( -0.5000000 0.6843660 0.2069425), wk = 0.0069444 k( 115) = ( -0.5000000 0.6843660 0.5173561), wk = 0.0069444 k( 116) = ( -0.5000000 0.6843660 -1.6555396), wk = 0.0069444 k( 117) = ( -0.5000000 0.6843660 -1.3451260), wk = 0.0069444 k( 118) = ( -0.5000000 0.6843660 -1.0347123), wk = 0.0069444 k( 119) = ( -0.5000000 0.6843660 -0.7242986), wk = 0.0069444 k( 120) = ( -0.5000000 0.9104493 -0.2069425), wk = 0.0069444 k( 121) = ( -0.5000000 0.9104493 0.1034712), wk = 0.0069444 k( 122) = ( -0.5000000 0.9104493 0.4138849), wk = 0.0069444 k( 123) = ( -0.5000000 0.9104493 0.7242986), wk = 0.0069444 k( 124) = ( -0.5000000 0.9104493 -1.4485972), wk = 0.0069444 k( 125) = ( -0.5000000 0.9104493 -1.1381835), wk = 0.0069444 k( 126) = ( -0.5000000 0.9104493 -0.8277698), wk = 0.0069444 k( 127) = ( -0.5000000 0.9104493 -0.5173561), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2199673 -1.2416547), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2199673 -0.9312410), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2199673 -0.6208274), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2199673 -0.3104137), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2199673 -2.4833094), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 36113 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25133 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 194, 32) NL pseudopotentials 0.19 Mb ( 97, 131) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1005) G-vector shells 0.00 Mb ( 483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 194, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 131, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 23.97703, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 51.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.9 total cpu time spent up to now is 35.4 secs total energy = -96.57474033 Ry Harris-Foulkes estimate = -96.61490452 Ry estimated scf accuracy < 0.09065501 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 3.4 total cpu time spent up to now is 49.9 secs total energy = -96.58806568 Ry Harris-Foulkes estimate = -96.60260854 Ry estimated scf accuracy < 0.02365569 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 2.9 total cpu time spent up to now is 63.9 secs total energy = -96.59316267 Ry Harris-Foulkes estimate = -96.59758162 Ry estimated scf accuracy < 0.00974499 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-05, avg # of iterations = 2.6 total cpu time spent up to now is 76.6 secs total energy = -96.59536538 Ry Harris-Foulkes estimate = -96.59619384 Ry estimated scf accuracy < 0.00238717 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-06, avg # of iterations = 2.1 total cpu time spent up to now is 88.7 secs total energy = -96.59574562 Ry Harris-Foulkes estimate = -96.59574568 Ry estimated scf accuracy < 0.00000642 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 4.6 total cpu time spent up to now is 106.7 secs total energy = -96.59575440 Ry Harris-Foulkes estimate = -96.59575478 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-09, avg # of iterations = 2.1 total cpu time spent up to now is 118.9 secs total energy = -96.59575466 Ry Harris-Foulkes estimate = -96.59575465 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-11, avg # of iterations = 3.6 total cpu time spent up to now is 134.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3177 PWs) bands (ev): -20.4275 -20.4275 -7.0138 -7.0138 -5.1190 -5.1190 -4.8563 -4.8563 -3.2067 -3.2067 -0.3775 -0.3775 3.0226 3.0226 5.0407 5.0407 5.0955 5.0955 7.2230 7.2230 7.6068 7.6068 7.8587 7.8587 7.9450 7.9450 7.9770 7.9770 9.5602 9.5602 10.1793 10.1793 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 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3104 ( 3141 PWs) bands (ev): -20.4177 -20.4177 -7.0399 -7.0399 -5.1290 -5.1290 -4.9573 -4.9573 -2.9261 -2.9261 -0.4329 -0.4329 3.2494 3.2494 4.0662 4.0662 4.7337 4.7337 6.6829 6.6829 6.8470 6.8470 8.0862 8.0862 8.6925 8.6925 9.2243 9.2243 9.7948 9.7948 10.5039 10.5039 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 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 0.6208 ( 3123 PWs) bands (ev): -20.3944 -20.3944 -7.1021 -7.1021 -5.1672 -5.1672 -5.1059 -5.1059 -2.2145 -2.2145 -0.5155 -0.5155 2.8745 2.8745 3.2376 3.2376 4.3279 4.3279 5.6749 5.6749 6.0212 6.0212 8.1455 8.1455 9.2013 9.2013 9.8780 9.8780 10.0087 10.0087 10.1376 10.1376 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 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 0.9312 ( 3149 PWs) bands (ev): -20.3714 -20.3714 -7.1603 -7.1603 -5.2830 -5.2830 -5.1104 -5.1104 -1.3183 -1.3183 -0.5260 -0.5260 2.1169 2.1169 2.4781 2.4781 4.3430 4.3430 4.8851 4.8851 5.5107 5.5107 6.8473 6.8473 8.4339 8.4339 9.3931 9.3931 9.6156 9.6156 10.1364 10.1364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.2417 ( 3134 PWs) bands (ev): -20.3620 -20.3620 -7.1827 -7.1827 -5.3258 -5.3258 -5.1040 -5.1040 -0.8126 -0.8126 -0.5092 -0.5092 1.8601 1.8601 2.0721 2.0721 4.2474 4.2474 4.6907 4.6907 5.3293 5.3293 5.8171 5.8171 8.2362 8.2362 9.1736 9.1736 10.3604 10.3604 10.9320 10.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261 0.2069 ( 3150 PWs) bands (ev): -20.4191 -20.4191 -7.0385 -7.0385 -5.1501 -5.1501 -4.9248 -4.9248 -2.9355 -2.9355 -0.4812 -0.4812 3.2872 3.2872 3.9327 3.9327 5.2778 5.2778 6.3106 6.3106 7.4402 7.4402 7.6767 7.6767 8.5458 8.5458 8.8085 8.8085 9.6292 9.6292 10.7848 10.7848 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261 0.5174 ( 3139 PWs) bands (ev): -20.4016 -20.4016 -7.0900 -7.0900 -5.2216 -5.2216 -4.9987 -4.9987 -2.3701 -2.3701 -0.6391 -0.6391 3.0150 3.0150 3.3991 3.3991 4.8987 4.8987 5.5270 5.5270 6.6656 6.6656 7.8109 7.8109 9.4457 9.4457 9.5885 9.5885 10.0848 10.0848 10.5380 10.5380 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 0.2357 0.2357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261 0.8278 ( 3147 PWs) bands (ev): -20.3802 -20.3802 -7.1445 -7.1445 -5.2797 -5.2797 -5.0699 -5.0699 -1.5227 -1.5227 -0.8047 -0.8047 2.5393 2.5393 2.7409 2.7409 4.5187 4.5187 5.3188 5.3188 5.5181 5.5181 7.1590 7.1590 8.9740 8.9740 9.4168 9.4168 9.7222 9.7222 10.1917 10.1917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261 1.1382 ( 3142 PWs) bands (ev): -20.3672 -20.3672 -7.1711 -7.1711 -5.3044 -5.3044 -5.1074 -5.1074 -0.9088 -0.9088 -0.7957 -0.7957 2.1981 2.1981 2.3874 2.3874 4.2846 4.2846 4.7441 4.7441 5.2291 5.2291 5.9890 5.9890 8.6986 8.6986 9.5171 9.5171 10.0470 10.0470 10.7839 10.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261-1.0347 ( 3146 PWs) bands (ev): -20.3700 -20.3700 -7.1659 -7.1659 -5.2998 -5.2998 -5.0995 -5.0995 -0.9940 -0.9940 -0.8667 -0.8667 2.2957 2.2957 2.4364 2.4364 4.5204 4.5204 4.6303 4.6303 5.3225 5.3225 6.3159 6.3159 8.7697 8.7697 9.4959 9.4959 9.8145 9.8145 10.5774 10.5774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261-0.7243 ( 3153 PWs) bands (ev): -20.3869 -20.3869 -7.1286 -7.1286 -5.2638 -5.2638 -5.0491 -5.0491 -1.8194 -1.8194 -0.7556 -0.7556 2.6624 2.6624 2.9893 2.9893 4.5888 4.5888 5.4629 5.4629 5.8475 5.8475 7.5090 7.5090 9.1604 9.1604 9.5207 9.5207 9.8331 9.8331 10.2120 10.2120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261-0.4139 ( 3142 PWs) bands (ev): -20.4085 -20.4085 -7.0702 -7.0702 -5.1968 -5.1968 -4.9717 -4.9717 -2.6013 -2.6013 -0.5791 -0.5791 3.2359 3.2359 3.4776 3.4776 5.1056 5.1056 5.6753 5.6753 7.0604 7.0604 7.7305 7.7305 8.9922 8.9922 9.4156 9.4156 10.5547 10.5547 10.7255 10.7255 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 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2261-0.1035 ( 3156 PWs) bands (ev): -20.4220 -20.4220 -7.0296 -7.0296 -5.1349 -5.1349 -4.9104 -4.9104 -3.0250 -3.0250 -0.4531 -0.4531 3.2292 3.2292 4.2778 4.2778 5.0891 5.0891 6.7329 6.7329 7.4729 7.4729 7.6735 7.6735 8.2933 8.2933 8.7569 8.7569 9.3278 9.3278 10.7764 10.7765 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522 0.4139 ( 3159 PWs) bands (ev): -20.4023 -20.4023 -7.0982 -7.0982 -5.2739 -5.2739 -4.9381 -4.9381 -2.2716 -2.2716 -0.8122 -0.8122 2.7905 2.7905 3.4230 3.4230 5.5171 5.5171 5.8497 5.8497 7.1409 7.1409 7.2419 7.2419 8.6092 8.6092 9.2320 9.2320 10.0914 10.0914 10.4699 10.4699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522 0.7243 ( 3151 PWs) bands (ev): -20.3897 -20.3897 -7.1352 -7.1352 -5.3177 -5.3177 -4.9699 -4.9699 -1.5720 -1.5720 -1.1998 -1.1998 2.7340 2.7340 2.8142 2.8142 5.5454 5.5454 5.8004 5.8004 6.0119 6.0119 6.9241 6.9241 9.2224 9.2224 9.6857 9.6857 9.8737 9.8737 10.2947 10.2948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522 1.0347 ( 3140 PWs) bands (ev): -20.3801 -20.3801 -7.1451 -7.1451 -5.2794 -5.2794 -5.0748 -5.0748 -1.4932 -1.4932 -0.8369 -0.8369 2.4399 2.4399 3.0733 3.0733 4.4233 4.4233 5.2209 5.2209 5.5361 5.5361 6.5245 6.5245 9.2678 9.2678 9.3463 9.3463 10.0654 10.0654 10.5331 10.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522 1.3451 ( 3141 PWs) bands (ev): -20.3786 -20.3786 -7.1449 -7.1449 -5.2578 -5.2578 -5.1081 -5.1081 -1.5378 -1.5378 -0.6938 -0.6938 2.4394 2.4394 3.1532 3.1532 4.1053 4.1053 5.2050 5.2050 5.3892 5.3892 6.4026 6.4026 9.2590 9.2590 9.4667 9.4667 9.9986 9.9986 10.7285 10.7285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522-0.8278 ( 3153 PWs) bands (ev): -20.3859 -20.3859 -7.1413 -7.1413 -5.3129 -5.3129 -5.0003 -5.0003 -1.3512 -1.3512 -1.2725 -1.2725 2.6223 2.6223 2.8360 2.8360 5.3242 5.3242 5.5274 5.5274 5.7912 5.7912 6.7740 6.7740 9.2875 9.2875 9.5784 9.5784 9.8541 9.8541 10.3225 10.3225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522-0.5174 ( 3155 PWs) bands (ev): -20.3982 -20.3982 -7.1128 -7.1128 -5.2983 -5.2983 -4.9372 -4.9372 -2.0649 -2.0649 -0.9393 -0.9393 2.7115 2.7115 3.2359 3.2359 5.5638 5.5638 5.9021 5.9021 6.9040 6.9040 7.1826 7.1826 8.8128 8.8128 9.1893 9.1894 9.9654 9.9654 10.2594 10.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522-0.2069 ( 3146 PWs) bands (ev): -20.4085 -20.4085 -7.0713 -7.0713 -5.2021 -5.2021 -4.9736 -4.9736 -2.5654 -2.5654 -0.6171 -0.6171 3.1493 3.1493 3.6221 3.6221 5.0620 5.0620 5.8172 5.8172 7.0799 7.0799 7.5729 7.5729 8.7418 8.7418 9.4398 9.4398 10.3284 10.3284 10.5319 10.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4522 0.1035 ( 3139 PWs) bands (ev): -20.4102 -20.4102 -7.0631 -7.0631 -5.1652 -5.1652 -5.0004 -5.0004 -2.6424 -2.6424 -0.5645 -0.5645 3.3917 3.3917 3.6504 3.6504 4.6521 4.6521 6.1018 6.1018 6.7978 6.7978 7.7506 7.7506 8.9873 8.9873 9.5470 9.5470 9.9933 9.9933 10.4589 10.4589 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 0.9628 0.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6782-0.6208 ( 3142 PWs) bands (ev): -20.3938 -20.3938 -7.1333 -7.1333 -5.3370 -5.3370 -4.9201 -4.9201 -1.5392 -1.5392 -1.3855 -1.3855 2.6344 2.6344 2.8595 2.8595 6.2785 6.2785 6.3954 6.3954 6.4815 6.4815 6.7766 6.7766 8.6445 8.6445 9.2416 9.2416 9.3383 9.3383 9.7211 9.7211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6782-0.3104 ( 3151 PWs) bands (ev): -20.3941 -20.3941 -7.1186 -7.1186 -5.2855 -5.2855 -4.9853 -4.9853 -1.9672 -1.9672 -0.8643 -0.8643 2.5877 2.5877 3.2899 3.2899 5.1489 5.1489 5.8530 5.8530 6.3646 6.3646 7.0095 7.0095 9.1343 9.1343 9.5293 9.5293 9.9531 9.9531 10.0470 10.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6782 0.0000 ( 3144 PWs) bands (ev): -20.3944 -20.3944 -7.1039 -7.1039 -5.1695 -5.1695 -5.1150 -5.1150 -2.1524 -2.1524 -0.5923 -0.5923 2.9492 2.9492 3.5800 3.5800 4.0210 4.0210 5.8231 5.8231 5.9435 5.9435 7.1354 7.1354 9.3354 9.3355 9.6764 9.6764 9.8166 9.8166 10.9636 10.9636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528 0.2069 ( 3150 PWs) bands (ev): -20.4191 -20.4191 -7.0385 -7.0385 -5.1501 -5.1501 -4.9248 -4.9248 -2.9355 -2.9355 -0.4812 -0.4812 3.2872 3.2872 3.9327 3.9327 5.2778 5.2778 6.3106 6.3106 7.4402 7.4402 7.6767 7.6767 8.5458 8.5458 8.8085 8.8085 9.6292 9.6292 10.7848 10.7848 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528 0.5174 ( 3139 PWs) bands (ev): -20.4016 -20.4016 -7.0900 -7.0900 -5.2216 -5.2216 -4.9987 -4.9987 -2.3701 -2.3701 -0.6391 -0.6391 3.0150 3.0150 3.3991 3.3991 4.8987 4.8987 5.5270 5.5270 6.6656 6.6656 7.8109 7.8109 9.4457 9.4457 9.5885 9.5885 10.0848 10.0848 10.5380 10.5382 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 0.2357 0.2357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528 0.8278 ( 3147 PWs) bands (ev): -20.3802 -20.3802 -7.1445 -7.1445 -5.2797 -5.2797 -5.0699 -5.0699 -1.5227 -1.5227 -0.8047 -0.8047 2.5393 2.5393 2.7409 2.7409 4.5187 4.5187 5.3188 5.3188 5.5181 5.5181 7.1590 7.1590 8.9740 8.9740 9.4168 9.4168 9.7222 9.7222 10.1917 10.1917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528 1.1382 ( 3142 PWs) bands (ev): -20.3672 -20.3672 -7.1711 -7.1711 -5.3044 -5.3044 -5.1074 -5.1074 -0.9088 -0.9088 -0.7957 -0.7957 2.1981 2.1981 2.3874 2.3874 4.2846 4.2846 4.7441 4.7441 5.2291 5.2291 5.9890 5.9890 8.6986 8.6986 9.5171 9.5171 10.0470 10.0470 10.7839 10.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528-1.0347 ( 3146 PWs) bands (ev): -20.3700 -20.3700 -7.1659 -7.1659 -5.2998 -5.2998 -5.0995 -5.0995 -0.9940 -0.9940 -0.8667 -0.8667 2.2957 2.2957 2.4365 2.4365 4.5204 4.5204 4.6303 4.6303 5.3225 5.3225 6.3159 6.3159 8.7697 8.7697 9.4959 9.4959 9.8145 9.8145 10.5774 10.5774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528-0.7243 ( 3153 PWs) bands (ev): -20.3869 -20.3869 -7.1286 -7.1286 -5.2638 -5.2638 -5.0491 -5.0491 -1.8194 -1.8194 -0.7556 -0.7556 2.6624 2.6624 2.9893 2.9893 4.5888 4.5888 5.4629 5.4629 5.8475 5.8475 7.5090 7.5090 9.1604 9.1604 9.5207 9.5207 9.8331 9.8331 10.2120 10.2120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528-0.4139 ( 3142 PWs) bands (ev): -20.4085 -20.4085 -7.0702 -7.0702 -5.1968 -5.1968 -4.9717 -4.9717 -2.6013 -2.6013 -0.5791 -0.5791 3.2359 3.2359 3.4776 3.4776 5.1056 5.1056 5.6753 5.6753 7.0604 7.0604 7.7305 7.7305 8.9922 8.9922 9.4156 9.4156 10.5547 10.5547 10.7255 10.7255 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 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1528-0.1035 ( 3156 PWs) bands (ev): -20.4220 -20.4220 -7.0296 -7.0296 -5.1349 -5.1349 -4.9104 -4.9104 -3.0250 -3.0250 -0.4531 -0.4531 3.2292 3.2292 4.2778 4.2778 5.0891 5.0891 6.7329 6.7329 7.4729 7.4729 7.6735 7.6735 8.2933 8.2933 8.7569 8.7569 9.3278 9.3278 10.7764 10.7764 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733 0.4139 ( 3140 PWs) bands (ev): -20.4108 -20.4108 -7.0602 -7.0602 -5.1476 -5.1476 -5.0144 -5.0144 -2.6684 -2.6684 -0.5468 -0.5468 3.5266 3.5266 3.6635 3.6635 4.4496 4.4496 6.4022 6.4022 6.4939 6.4939 7.8197 7.8197 9.1999 9.1999 9.5425 9.5425 9.7602 9.7602 10.3690 10.3690 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 0.1383 0.1383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733 0.7243 ( 3145 PWs) bands (ev): -20.3859 -20.3859 -7.1246 -7.1246 -5.2081 -5.2081 -5.1187 -5.1187 -1.8974 -1.8974 -0.5608 -0.5608 2.6087 2.6087 3.1672 3.1672 4.1344 4.1344 5.5353 5.5353 5.6964 5.6964 7.3475 7.3475 9.0531 9.0531 9.6719 9.6719 9.7759 9.7759 10.1587 10.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733 1.0347 ( 3134 PWs) bands (ev): -20.3663 -20.3663 -7.1726 -7.1726 -5.3066 -5.3066 -5.1079 -5.1079 -1.0313 -1.0313 -0.5679 -0.5679 2.0213 2.0213 2.2974 2.2974 4.4413 4.4413 4.6171 4.6171 5.2501 5.2501 6.2239 6.2239 8.8320 8.8320 9.3675 9.3675 9.5123 9.5123 10.4594 10.4594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733 1.3451 ( 3148 PWs) bands (ev): -20.3631 -20.3631 -7.1801 -7.1801 -5.3210 -5.3210 -5.1051 -5.1051 -0.8599 -0.8599 -0.5396 -0.5396 1.9363 1.9363 2.0921 2.0921 4.3671 4.3671 4.7182 4.7182 5.1844 5.1844 5.8333 5.8333 8.7676 8.7676 9.4617 9.4617 9.6616 9.6616 10.3667 10.3667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733-0.8278 ( 3144 PWs) bands (ev): -20.3781 -20.3781 -7.1442 -7.1442 -5.2490 -5.2490 -5.1165 -5.1165 -1.5946 -1.5946 -0.5686 -0.5686 2.3583 2.3583 2.8769 2.8769 4.1803 4.1803 5.2093 5.2093 5.5072 5.5072 7.0407 7.0407 8.8909 8.8909 9.4807 9.4807 9.6813 9.6813 10.0893 10.0893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733-0.5174 ( 3133 PWs) bands (ev): -20.4029 -20.4029 -7.0810 -7.0810 -5.1513 -5.1513 -5.0716 -5.0716 -2.4433 -2.4433 -0.5490 -0.5490 3.2631 3.2631 3.5222 3.5222 4.2679 4.2679 6.0971 6.0971 6.1916 6.1916 7.7353 7.7353 9.6621 9.6621 9.7744 9.7744 9.9505 9.9505 10.2988 10.2988 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 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733-0.2069 ( 3145 PWs) bands (ev): -20.4230 -20.4230 -7.0287 -7.0287 -5.1438 -5.1438 -4.9045 -4.9045 -2.9925 -2.9925 -0.5487 -0.5487 3.4037 3.4037 4.5339 4.5339 4.8768 4.8768 7.0470 7.0470 7.1570 7.1570 7.8321 7.8321 7.9115 7.9115 8.6968 8.6968 8.9115 8.9115 10.8604 10.8604 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 0.0610 0.0610 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0733 0.1035 ( 3146 PWs) bands (ev): -20.4263 -20.4263 -7.0202 -7.0202 -5.1421 -5.1421 -4.8692 -4.8692 -3.0796 -3.0796 -0.5508 -0.5508 3.3515 3.3515 4.9196 4.9196 5.0452 5.0452 7.2056 7.2056 7.2987 7.2987 7.6154 7.6154 7.8161 7.8161 8.5096 8.5096 8.5301 8.5301 10.6598 10.6598 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 0.1734 0.1734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2994 0.6208 ( 3151 PWs) bands (ev): -20.3942 -20.3942 -7.1112 -7.1112 -5.2473 -5.2473 -5.0304 -5.0304 -2.0687 -2.0687 -0.7183 -0.7183 2.6915 2.6915 3.4566 3.4566 4.6091 4.6091 5.7799 5.7799 6.2049 6.2049 7.0990 7.0990 9.1725 9.1725 9.6887 9.6887 9.9422 9.9422 10.2709 10.2709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2994 0.9312 ( 3138 PWs) bands (ev): -20.3744 -20.3744 -7.1571 -7.1571 -5.2915 -5.2915 -5.0883 -5.0883 -1.2081 -1.2081 -0.8811 -0.8811 2.3779 2.3779 2.6969 2.6969 4.4545 4.4545 4.8936 4.8936 5.3573 5.3573 6.6253 6.6253 8.9662 8.9662 9.3525 9.3525 10.0350 10.0350 10.2229 10.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2994 1.2417 ( 3132 PWs) bands (ev): -20.3663 -20.3663 -7.1727 -7.1727 -5.3063 -5.3063 -5.1087 -5.1087 -0.9976 -0.9976 -0.6203 -0.6203 2.0702 2.0702 2.3277 2.3277 4.3665 4.3665 4.7414 4.7414 5.0941 5.0941 6.1349 6.1349 9.0233 9.0233 9.2793 9.2793 9.7549 9.7549 10.3529 10.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2994-0.3104 ( 3142 PWs) bands (ev): -20.4145 -20.4145 -7.0561 -7.0561 -5.1914 -5.1914 -4.9487 -4.9487 -2.6795 -2.6795 -0.6709 -0.6709 3.3209 3.3209 3.8966 3.8966 5.2666 5.2666 6.1074 6.1074 7.2607 7.2607 7.5077 7.5077 8.0584 8.0584 9.2388 9.2388 9.7784 9.7784 10.3112 10.3113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2994 0.0000 ( 3142 PWs) bands (ev): -20.4229 -20.4229 -7.0317 -7.0317 -5.1624 -5.1624 -4.9038 -4.9038 -2.9013 -2.9013 -0.6920 -0.6920 3.7014 3.7014 4.5592 4.5592 4.8575 4.8575 6.8791 6.8791 7.0960 7.0960 7.7216 7.7216 7.8005 7.8005 8.2865 8.2865 9.0851 9.0851 10.8474 10.8474 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 0.9954 0.9954 0.3979 0.3979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-0.4139 ( 3153 PWs) bands (ev): -20.3859 -20.3859 -7.1413 -7.1413 -5.3129 -5.3129 -5.0003 -5.0003 -1.3512 -1.3512 -1.2725 -1.2725 2.6226 2.6226 2.8357 2.8357 5.3241 5.3241 5.5273 5.5273 5.7910 5.7910 6.7742 6.7742 9.2878 9.2878 9.5786 9.5786 9.8541 9.8541 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-0.1035 ( 3151 PWs) bands (ev): -20.3786 -20.3786 -7.1444 -7.1444 -5.2590 -5.2590 -5.1028 -5.1028 -1.5744 -1.5744 -0.6353 -0.6353 2.3987 2.3987 2.8709 2.8709 4.2517 4.2517 5.2357 5.2357 5.5016 5.5016 7.0380 7.0380 8.9047 8.9047 9.5074 9.5074 9.7645 9.7645 10.0411 10.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310 0.2069 ( 3150 PWs) bands (ev): -20.3802 -20.3802 -7.1446 -7.1446 -5.2796 -5.2796 -5.0712 -5.0712 -1.5151 -1.5151 -0.8135 -0.8135 2.5049 2.5049 2.8365 2.8365 4.4751 4.4751 5.3067 5.3067 5.5156 5.5156 6.9970 6.9970 9.0268 9.0268 9.5776 9.5776 9.7861 9.7861 10.0503 10.0503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310 0.5174 ( 3154 PWs) bands (ev): -20.3897 -20.3897 -7.1356 -7.1356 -5.3184 -5.3184 -4.9717 -4.9717 -1.5920 -1.5920 -1.1579 -1.1579 2.5139 2.5139 3.0113 3.0113 5.5766 5.5766 5.9605 5.9605 6.0292 6.0292 6.6889 6.6889 9.0344 9.0344 9.6122 9.6122 9.8920 9.8920 10.1261 10.1261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-1.6555 ( 3148 PWs) bands (ev): -20.4022 -20.4022 -7.1000 -7.1000 -5.2803 -5.2803 -4.9444 -4.9444 -2.2208 -2.2208 -0.8105 -0.8105 2.5138 2.5138 3.6046 3.6046 5.8191 5.8191 6.1262 6.1262 6.9076 6.9076 7.4119 7.4119 8.1674 8.1674 8.8479 8.8479 9.6289 9.6289 10.1166 10.1166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-1.3451 ( 3133 PWs) bands (ev): -20.4102 -20.4102 -7.0667 -7.0667 -5.1855 -5.1855 -5.0015 -5.0015 -2.5220 -2.5220 -0.7174 -0.7174 3.3818 3.3818 4.0667 4.0667 4.5290 4.5290 6.2292 6.2292 6.7487 6.7487 7.2290 7.2290 8.5561 8.5561 9.3652 9.3652 9.6884 9.6884 10.2892 10.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-1.0347 ( 3146 PWs) bands (ev): -20.4085 -20.4085 -7.0744 -7.0744 -5.2167 -5.2167 -4.9784 -4.9784 -2.4611 -2.4611 -0.7267 -0.7267 3.0015 3.0015 3.9754 3.9754 5.0270 5.0270 6.1226 6.1226 7.0045 7.0045 7.2326 7.2326 8.2586 8.2586 9.2416 9.2416 9.9732 9.9732 10.2092 10.2093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8310-0.7243 ( 3151 PWs) bands (ev): -20.3982 -20.3982 -7.1140 -7.1140 -5.3021 -5.3021 -4.9425 -4.9425 -2.0439 -2.0439 -0.9017 -0.9017 2.4286 2.4286 3.4006 3.4006 5.8365 5.8365 6.2045 6.2045 6.7485 6.7485 7.1512 7.1512 8.5126 8.5126 8.7958 8.7958 9.6507 9.6507 9.9580 9.9580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049-0.2069 ( 3136 PWs) bands (ev): -20.3942 -20.3942 -7.1100 -7.1100 -5.2442 -5.2442 -5.0251 -5.0251 -2.1064 -2.1064 -0.6993 -0.6993 2.8186 2.8186 3.2284 3.2284 4.7200 4.7200 5.4794 5.4794 6.2607 6.2607 7.7382 7.7382 9.4489 9.4489 9.6297 9.6297 9.9868 9.9868 10.3381 10.3381 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049 0.1035 ( 3132 PWs) bands (ev): -20.3943 -20.3943 -7.1044 -7.1044 -5.1990 -5.1990 -5.0742 -5.0742 -2.1811 -2.1811 -0.5717 -0.5717 2.8596 2.8596 3.2722 3.2722 4.3977 4.3977 5.6121 5.6121 6.1020 6.1020 7.9057 7.9057 9.3081 9.3081 9.8051 9.8051 10.0572 10.0572 10.1746 10.1746 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049 0.4139 ( 3153 PWs) bands (ev): -20.3939 -20.3939 -7.1253 -7.1253 -5.3123 -5.3123 -4.9470 -4.9470 -1.8250 -1.8250 -1.0920 -1.0920 2.8068 2.8068 2.9630 2.9630 5.4787 5.4787 5.7632 5.7632 6.4948 6.4948 7.3135 7.3135 9.0917 9.0917 9.3771 9.3771 9.7610 9.7610 10.4982 10.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049 0.7243 ( 3158 PWs) bands (ev): -20.3938 -20.3938 -7.1316 -7.1316 -5.3319 -5.3319 -4.9295 -4.9295 -1.6869 -1.6869 -1.2004 -1.2004 2.4125 2.4125 3.1040 3.1040 6.0725 6.0725 6.1806 6.1806 6.6979 6.6979 6.9731 6.9731 8.5680 8.5680 8.9596 8.9596 9.3646 9.3646 9.8814 9.8814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049-1.4486 ( 3150 PWs) bands (ev): -20.3942 -20.3942 -7.1124 -7.1124 -5.2502 -5.2502 -5.0359 -5.0359 -2.0292 -2.0292 -0.7385 -0.7385 2.5755 2.5755 3.7166 3.7166 4.5774 4.5774 5.9800 5.9800 6.2095 6.2095 6.5243 6.5243 8.7033 8.7033 9.6922 9.6922 10.0643 10.0643 10.3582 10.3582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049-1.1382 ( 3145 PWs) bands (ev): -20.3943 -20.3943 -7.1072 -7.1072 -5.2055 -5.2055 -5.0866 -5.0866 -2.0783 -2.0783 -0.6787 -0.6787 2.8377 2.8377 3.9155 3.9155 4.0628 4.0628 5.7595 5.7595 6.1095 6.1095 6.4531 6.4531 8.9125 8.9125 9.6456 9.6456 10.2111 10.2111 10.7376 10.7376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049-0.8278 ( 3156 PWs) bands (ev): -20.3939 -20.3939 -7.1265 -7.1265 -5.3155 -5.3155 -4.9533 -4.9533 -1.8326 -1.8326 -1.0052 -1.0052 2.3529 2.3529 3.2787 3.2787 5.7148 5.7148 6.1796 6.1796 6.5479 6.5479 6.8529 6.8529 8.5199 8.5199 9.1038 9.1038 9.7706 9.7706 9.9460 9.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6049-0.5174 ( 3154 PWs) bands (ev): -20.3938 -20.3938 -7.1310 -7.1310 -5.3303 -5.3303 -4.9262 -4.9262 -1.6347 -1.6347 -1.3028 -1.3028 2.7371 2.7371 2.8870 2.8870 5.6608 5.6608 6.2987 6.2987 6.5454 6.5454 7.1086 7.1086 8.8518 8.8518 9.2051 9.2051 9.4910 9.4910 10.0933 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3788 0.0000 ( 3133 PWs) bands (ev): -20.4108 -20.4108 -7.0583 -7.0583 -5.1345 -5.1345 -5.0161 -5.0161 -2.7264 -2.7264 -0.4645 -0.4645 3.3421 3.3421 3.6320 3.6320 4.5720 4.5720 6.2400 6.2400 6.5333 6.5333 8.2006 8.2006 9.4829 9.4830 9.6898 9.6898 10.1489 10.1489 10.3525 10.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3788 0.3104 ( 3145 PWs) bands (ev): -20.4058 -20.4058 -7.0824 -7.0824 -5.2359 -5.2359 -4.9475 -4.9475 -2.4782 -2.4782 -0.6780 -0.6780 3.1092 3.1092 3.4030 3.4030 5.3441 5.3441 5.5542 5.5542 7.1721 7.1721 7.4873 7.4873 8.9624 8.9624 9.3039 9.3039 10.5771 10.5772 11.0118 11.0119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3788 0.6208 ( 3157 PWs) bands (ev): -20.3939 -20.3939 -7.1252 -7.1252 -5.3120 -5.3120 -4.9466 -4.9466 -1.8236 -1.8236 -1.0994 -1.0994 2.8493 2.8493 2.9437 2.9437 5.4099 5.4099 5.7573 5.7573 6.4920 6.4920 7.4042 7.4042 9.0892 9.0892 9.3527 9.3527 9.7361 9.7361 10.5714 10.5714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3788 0.9312 ( 3149 PWs) bands (ev): -20.3826 -20.3826 -7.1444 -7.1444 -5.2995 -5.2995 -5.0376 -5.0376 -1.4205 -1.4205 -1.0441 -1.0441 2.4236 2.4236 3.0683 3.0683 4.9326 4.9326 5.2236 5.2236 5.6624 5.6624 6.6045 6.6045 8.9955 8.9955 9.5273 9.5273 9.8948 9.8948 11.2893 11.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3788-1.2417 ( 3148 PWs) bands (ev): -20.3781 -20.3781 -7.1450 -7.1450 -5.2457 -5.2457 -5.1264 -5.1264 -1.5306 -1.5306 -0.6798 -0.6798 2.5025 2.5025 3.3439 3.3439 3.8955 3.8955 5.1124 5.1124 5.5858 5.5858 5.7696 5.7696 9.1804 9.1804 9.9272 9.9272 10.0793 10.0793 11.6498 11.6498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055 0.4139 ( 3159 PWs) bands (ev): -20.4023 -20.4023 -7.0982 -7.0982 -5.2739 -5.2739 -4.9381 -4.9381 -2.2716 -2.2716 -0.8122 -0.8122 2.7905 2.7905 3.4230 3.4230 5.5171 5.5171 5.8497 5.8497 7.1409 7.1409 7.2419 7.2419 8.6092 8.6092 9.2320 9.2320 10.0914 10.0914 10.4699 10.4699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055 0.7243 ( 3151 PWs) bands (ev): -20.3897 -20.3897 -7.1352 -7.1352 -5.3177 -5.3177 -4.9699 -4.9699 -1.5720 -1.5720 -1.1998 -1.1998 2.7340 2.7340 2.8142 2.8142 5.5454 5.5454 5.8004 5.8004 6.0119 6.0119 6.9241 6.9241 9.2224 9.2224 9.6857 9.6857 9.8737 9.8737 10.2947 10.2948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055 1.0347 ( 3140 PWs) bands (ev): -20.3801 -20.3801 -7.1451 -7.1451 -5.2794 -5.2794 -5.0748 -5.0748 -1.4932 -1.4932 -0.8369 -0.8369 2.4399 2.4399 3.0733 3.0733 4.4233 4.4233 5.2209 5.2209 5.5361 5.5361 6.5245 6.5245 9.2678 9.2678 9.3463 9.3463 10.0654 10.0654 10.5332 10.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055 1.3451 ( 3141 PWs) bands (ev): -20.3786 -20.3786 -7.1449 -7.1449 -5.2578 -5.2578 -5.1081 -5.1081 -1.5378 -1.5378 -0.6938 -0.6938 2.4394 2.4394 3.1532 3.1532 4.1053 4.1053 5.2050 5.2050 5.3892 5.3892 6.4026 6.4026 9.2590 9.2590 9.4667 9.4667 9.9986 9.9986 10.7285 10.7285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055-0.8278 ( 3153 PWs) bands (ev): -20.3859 -20.3859 -7.1413 -7.1413 -5.3129 -5.3129 -5.0003 -5.0003 -1.3512 -1.3512 -1.2725 -1.2725 2.6223 2.6223 2.8360 2.8360 5.3242 5.3242 5.5274 5.5274 5.7912 5.7912 6.7740 6.7740 9.2875 9.2875 9.5784 9.5784 9.8541 9.8541 10.3224 10.3224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055-0.5174 ( 3155 PWs) bands (ev): -20.3982 -20.3982 -7.1128 -7.1128 -5.2983 -5.2983 -4.9372 -4.9372 -2.0649 -2.0649 -0.9393 -0.9393 2.7115 2.7115 3.2359 3.2359 5.5638 5.5638 5.9021 5.9021 6.9040 6.9040 7.1826 7.1826 8.8128 8.8128 9.1894 9.1894 9.9654 9.9654 10.2594 10.2594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055-0.2069 ( 3146 PWs) bands (ev): -20.4085 -20.4085 -7.0713 -7.0713 -5.2021 -5.2021 -4.9736 -4.9736 -2.5654 -2.5654 -0.6171 -0.6171 3.1493 3.1493 3.6221 3.6221 5.0620 5.0620 5.8172 5.8172 7.0799 7.0799 7.5729 7.5729 8.7418 8.7418 9.4398 9.4398 10.3284 10.3285 10.5319 10.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3055 0.1035 ( 3139 PWs) bands (ev): -20.4102 -20.4102 -7.0631 -7.0631 -5.1652 -5.1652 -5.0004 -5.0004 -2.6424 -2.6424 -0.5645 -0.5645 3.3917 3.3917 3.6504 3.6504 4.6521 4.6521 6.1018 6.1018 6.7978 6.7978 7.7506 7.7506 8.9873 8.9873 9.5470 9.5470 9.9933 9.9933 10.4589 10.4591 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 0.9628 0.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0794 0.6208 ( 3151 PWs) bands (ev): -20.3942 -20.3942 -7.1112 -7.1112 -5.2473 -5.2473 -5.0304 -5.0304 -2.0687 -2.0687 -0.7183 -0.7183 2.6915 2.6915 3.4566 3.4566 4.6091 4.6091 5.7799 5.7799 6.2049 6.2049 7.0990 7.0990 9.1725 9.1725 9.6887 9.6887 9.9422 9.9422 10.2709 10.2709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0794 0.9312 ( 3138 PWs) bands (ev): -20.3744 -20.3744 -7.1571 -7.1571 -5.2915 -5.2915 -5.0883 -5.0883 -1.2081 -1.2081 -0.8811 -0.8811 2.3779 2.3779 2.6969 2.6969 4.4545 4.4545 4.8936 4.8936 5.3573 5.3573 6.6253 6.6253 8.9662 8.9662 9.3525 9.3525 10.0350 10.0350 10.2229 10.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0794 1.2417 ( 3132 PWs) bands (ev): -20.3663 -20.3663 -7.1727 -7.1727 -5.3063 -5.3063 -5.1087 -5.1087 -0.9976 -0.9976 -0.6203 -0.6203 2.0702 2.0702 2.3277 2.3277 4.3665 4.3665 4.7414 4.7414 5.0941 5.0941 6.1349 6.1349 9.0233 9.0233 9.2793 9.2793 9.7549 9.7549 10.3529 10.3529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0794-0.3104 ( 3142 PWs) bands (ev): -20.4145 -20.4145 -7.0561 -7.0561 -5.1914 -5.1914 -4.9487 -4.9487 -2.6795 -2.6795 -0.6709 -0.6709 3.3209 3.3209 3.8966 3.8966 5.2666 5.2666 6.1074 6.1074 7.2607 7.2607 7.5077 7.5077 8.0584 8.0584 9.2388 9.2388 9.7784 9.7784 10.3112 10.3113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0794 0.0000 ( 3142 PWs) bands (ev): -20.4229 -20.4229 -7.0317 -7.0317 -5.1624 -5.1624 -4.9038 -4.9038 -2.9013 -2.9013 -0.6920 -0.6920 3.7014 3.7014 4.5592 4.5592 4.8575 4.8575 6.8791 6.8791 7.0960 7.0960 7.7216 7.7216 7.8005 7.8005 8.2865 8.2865 9.0851 9.0851 10.8474 10.8474 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 0.9954 0.9954 0.3979 0.3979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 0.8278 ( 3132 PWs) bands (ev): -20.3781 -20.3781 -7.1447 -7.1447 -5.2470 -5.2470 -5.1229 -5.1229 -1.5530 -1.5530 -0.6430 -0.6430 2.4519 2.4519 3.1749 3.1749 3.9923 3.9923 5.2408 5.2408 5.2956 5.2956 6.3526 6.3526 9.2449 9.2449 9.5975 9.5975 9.9002 9.9002 10.8249 10.8249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 1.1382 ( 3141 PWs) bands (ev): -20.3631 -20.3631 -7.1802 -7.1802 -5.3209 -5.3209 -5.1054 -5.1054 -0.8207 -0.8207 -0.5931 -0.5931 2.0284 2.0284 2.0468 2.0468 4.3095 4.3095 4.8688 4.8688 5.0381 5.0381 5.7933 5.7933 8.7313 8.7313 9.4846 9.4846 10.0020 10.0020 10.1838 10.1838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 1.4486 ( 3140 PWs) bands (ev): -20.3663 -20.3663 -7.1728 -7.1728 -5.3061 -5.3061 -5.1095 -5.1095 -0.9550 -0.9550 -0.6804 -0.6804 2.1239 2.1239 2.3531 2.3531 4.2704 4.2704 4.9271 4.9271 4.9527 4.9527 6.0220 6.0220 8.7820 8.7820 9.5576 9.5576 10.0044 10.0044 10.4243 10.4243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 1.7590 ( 3149 PWs) bands (ev): -20.3859 -20.3859 -7.1256 -7.1256 -5.2055 -5.2055 -5.1287 -5.1287 -1.8514 -1.8514 -0.6260 -0.6260 2.6956 2.6956 3.5320 3.5320 3.8993 3.8993 5.4630 5.4630 5.6457 5.6457 6.5202 6.5202 9.2690 9.2690 9.7245 9.7245 9.8260 9.8260 11.1014 11.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466-0.4139 ( 3132 PWs) bands (ev): -20.4108 -20.4108 -7.0640 -7.0640 -5.1716 -5.1716 -5.0126 -5.0126 -2.5424 -2.5424 -0.7156 -0.7156 3.7217 3.7217 3.9337 3.9337 4.3133 4.3133 6.3674 6.3674 6.5354 6.5354 7.2401 7.2401 8.8451 8.8451 9.0882 9.0882 9.9309 9.9309 10.0185 10.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466-0.1035 ( 3134 PWs) bands (ev): -20.4262 -20.4262 -7.0271 -7.0271 -5.1819 -5.1819 -4.8691 -4.8691 -2.8689 -2.8689 -0.8798 -0.8798 4.0974 4.0974 4.9793 4.9793 5.0833 5.0833 6.5217 6.5217 7.0433 7.0433 7.4585 7.4585 7.6393 7.6393 7.7121 7.7121 9.0475 9.0475 10.9492 10.9493 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 0.2069 ( 3132 PWs) bands (ev): -20.4229 -20.4229 -7.0348 -7.0348 -5.1801 -5.1801 -4.9032 -4.9032 -2.8025 -2.8025 -0.8379 -0.8379 4.0625 4.0625 4.5870 4.5870 4.8331 4.8331 6.5385 6.5385 7.0723 7.0723 7.6159 7.6159 7.6725 7.6725 8.0750 8.0750 9.2989 9.2989 10.7996 10.7996 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1466 0.5174 ( 3135 PWs) bands (ev): -20.4028 -20.4028 -7.0836 -7.0836 -5.1667 -5.1667 -5.0725 -5.0725 -2.3508 -2.3508 -0.6628 -0.6628 3.3342 3.3342 3.8591 3.8591 4.0962 4.0962 6.0322 6.0322 6.3741 6.3741 6.9504 6.9504 9.2172 9.2172 9.3103 9.3103 9.9933 9.9933 10.4357 10.4357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838-0.2069 ( 3146 PWs) bands (ev): -20.3700 -20.3700 -7.1658 -7.1658 -5.2998 -5.2998 -5.0995 -5.0995 -0.9941 -0.9941 -0.8666 -0.8666 2.2961 2.2961 2.4360 2.4360 4.5204 4.5204 4.6308 4.6308 5.3218 5.3218 6.3159 6.3159 8.7700 8.7700 9.4958 9.4958 9.8148 9.8148 10.5774 10.5774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838 0.1035 ( 3137 PWs) bands (ev): -20.3672 -20.3672 -7.1709 -7.1709 -5.3050 -5.3050 -5.1054 -5.1054 -1.0371 -1.0371 -0.6281 -0.6281 2.1018 2.1018 2.2913 2.2913 4.4969 4.4969 4.5708 4.5708 5.3389 5.3389 6.3180 6.3180 8.5479 8.5479 9.3980 9.3980 9.7433 9.7433 10.5015 10.5015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838 0.4139 ( 3149 PWs) bands (ev): -20.3801 -20.3801 -7.1452 -7.1452 -5.2793 -5.2793 -5.0761 -5.0761 -1.4848 -1.4848 -0.8453 -0.8453 2.4176 2.4176 3.1617 3.1617 4.4271 4.4271 5.1626 5.1626 5.5921 5.5921 6.3055 6.3055 9.1520 9.1520 9.5501 9.5501 10.0298 10.0298 10.9898 10.9899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838 0.7243 ( 3145 PWs) bands (ev): -20.4016 -20.4016 -7.0937 -7.0937 -5.2356 -5.2356 -5.0092 -5.0092 -2.2452 -2.2452 -0.7358 -0.7358 2.7268 2.7268 3.9293 3.9293 4.7759 4.7759 6.1650 6.1650 6.5859 6.5859 6.8497 6.8497 8.5011 8.5011 9.3691 9.3691 9.8170 9.8170 10.2968 10.2968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838-1.4486 ( 3127 PWs) bands (ev): -20.4190 -20.4190 -7.0474 -7.0474 -5.2008 -5.2008 -4.9261 -4.9261 -2.6485 -2.6485 -0.8870 -0.8870 3.6594 3.6594 4.4474 4.4474 5.3689 5.3689 6.0997 6.0997 7.0441 7.0441 7.3475 7.3475 7.5995 7.5995 8.7889 8.7889 9.5049 9.5049 10.3497 10.3497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838-1.1382 ( 3125 PWs) bands (ev): -20.4219 -20.4219 -7.0396 -7.0396 -5.1946 -5.1946 -4.9090 -4.9090 -2.7047 -2.7047 -0.9320 -0.9320 4.0978 4.0978 4.5548 4.5548 5.1185 5.1185 6.1180 6.1180 7.0802 7.0802 7.3818 7.3818 7.5859 7.5859 8.2955 8.2955 9.4972 9.4972 10.5923 10.5923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838-0.8278 ( 3138 PWs) bands (ev): -20.4085 -20.4085 -7.0756 -7.0756 -5.2220 -5.2220 -4.9800 -4.9800 -2.4200 -2.4200 -0.7696 -0.7696 2.9568 2.9568 4.1209 4.1209 5.0293 5.0293 6.2362 6.2362 6.7616 6.7616 7.2985 7.2985 8.1191 8.1191 9.1281 9.1281 9.8305 9.8305 10.1617 10.1617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9838-0.5174 ( 3147 PWs) bands (ev): -20.3869 -20.3869 -7.1300 -7.1300 -5.2653 -5.2653 -5.0582 -5.0582 -1.7738 -1.7738 -0.7788 -0.7788 2.4825 2.4825 3.4669 3.4669 4.4585 4.4585 5.6008 5.6008 5.8406 5.8406 6.3725 6.3725 8.9359 8.9359 9.6914 9.6914 10.1028 10.1029 10.9662 10.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7577 0.0000 ( 3133 PWs) bands (ev): -20.3781 -20.3781 -7.1438 -7.1438 -5.2498 -5.2498 -5.1135 -5.1135 -1.6142 -1.6142 -0.5302 -0.5302 2.3145 2.3145 2.7406 2.7406 4.2783 4.2783 5.2149 5.2149 5.6446 5.6446 7.3791 7.3791 8.5629 8.5629 9.4991 9.4991 9.5592 9.5592 9.9246 9.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7577 0.3104 ( 3146 PWs) bands (ev): -20.3826 -20.3826 -7.1439 -7.1439 -5.2992 -5.2992 -5.0340 -5.0340 -1.4216 -1.4216 -1.0600 -1.0600 2.6317 2.6317 2.7637 2.7637 4.8829 4.8829 5.4291 5.4291 5.4889 5.4889 7.0982 7.0982 9.1134 9.1134 9.3245 9.3245 9.7654 9.7654 10.7575 10.7575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7577 0.6208 ( 3152 PWs) bands (ev): -20.3939 -20.3939 -7.1266 -7.1266 -5.3157 -5.3157 -4.9538 -4.9538 -1.8325 -1.8325 -0.9991 -0.9991 2.3234 2.3234 3.3087 3.3087 5.7079 5.7079 6.1467 6.1467 6.5719 6.5719 6.9404 6.9404 8.3837 8.3837 9.0685 9.0685 9.7689 9.7689 10.0407 10.0408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7577 0.9312 ( 3134 PWs) bands (ev): -20.4057 -20.4057 -7.0874 -7.0874 -5.2557 -5.2557 -4.9603 -4.9603 -2.3179 -2.3179 -0.7830 -0.7830 2.6102 2.6102 3.9400 3.9400 5.5272 5.5272 6.3659 6.3659 6.8155 6.8155 7.4741 7.4741 7.8888 7.8888 8.7147 8.7147 9.8256 9.8256 10.0971 10.0971 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7577-1.2417 ( 3136 PWs) bands (ev): -20.4108 -20.4108 -7.0658 -7.0658 -5.1828 -5.1828 -5.0121 -5.0121 -2.4727 -2.4727 -0.8044 -0.8044 3.7541 3.7541 4.0312 4.0312 4.4671 4.4671 6.2067 6.2067 6.3261 6.3261 7.2578 7.2578 8.7127 8.7127 8.9096 8.9096 10.0128 10.0128 10.0440 10.0440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316 0.2069 ( 3136 PWs) bands (ev): -20.3942 -20.3942 -7.1100 -7.1100 -5.2442 -5.2442 -5.0251 -5.0251 -2.1064 -2.1064 -0.6993 -0.6993 2.8186 2.8186 3.2284 3.2284 4.7200 4.7200 5.4794 5.4794 6.2607 6.2607 7.7382 7.7382 9.4489 9.4489 9.6297 9.6297 9.9868 9.9868 10.3381 10.3381 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316 0.5174 ( 3154 PWs) bands (ev): -20.3938 -20.3938 -7.1310 -7.1310 -5.3303 -5.3303 -4.9262 -4.9262 -1.6347 -1.6347 -1.3028 -1.3028 2.7371 2.7371 2.8870 2.8870 5.6608 5.6608 6.2987 6.2987 6.5454 6.5454 7.1086 7.1086 8.8518 8.8518 9.2051 9.2051 9.4910 9.4910 10.0932 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316 0.8278 ( 3156 PWs) bands (ev): -20.3939 -20.3939 -7.1265 -7.1265 -5.3155 -5.3155 -4.9533 -4.9533 -1.8326 -1.8326 -1.0052 -1.0052 2.3529 2.3529 3.2787 3.2787 5.7148 5.7148 6.1796 6.1796 6.5479 6.5479 6.8529 6.8529 8.5199 8.5199 9.1038 9.1038 9.7706 9.7706 9.9460 9.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316 1.1382 ( 3145 PWs) bands (ev): -20.3943 -20.3943 -7.1072 -7.1072 -5.2055 -5.2055 -5.0866 -5.0866 -2.0783 -2.0783 -0.6787 -0.6787 2.8377 2.8377 3.9155 3.9155 4.0628 4.0628 5.7595 5.7595 6.1095 6.1095 6.4531 6.4531 8.9125 8.9125 9.6456 9.6456 10.2111 10.2111 10.7376 10.7376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316-1.0347 ( 3150 PWs) bands (ev): -20.3942 -20.3942 -7.1124 -7.1124 -5.2502 -5.2502 -5.0359 -5.0359 -2.0292 -2.0292 -0.7385 -0.7385 2.5755 2.5755 3.7166 3.7166 4.5774 4.5774 5.9800 5.9800 6.2095 6.2095 6.5243 6.5243 8.7033 8.7033 9.6922 9.6923 10.0643 10.0643 10.3582 10.3582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316-0.7243 ( 3158 PWs) bands (ev): -20.3938 -20.3938 -7.1316 -7.1316 -5.3319 -5.3319 -4.9295 -4.9295 -1.6869 -1.6869 -1.2004 -1.2004 2.4125 2.4125 3.1040 3.1040 6.0725 6.0725 6.1806 6.1806 6.6979 6.6979 6.9731 6.9731 8.5680 8.5680 8.9596 8.9596 9.3646 9.3646 9.8814 9.8814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316-0.4139 ( 3153 PWs) bands (ev): -20.3939 -20.3939 -7.1253 -7.1253 -5.3123 -5.3123 -4.9470 -4.9470 -1.8250 -1.8250 -1.0920 -1.0920 2.8068 2.8068 2.9630 2.9630 5.4787 5.4787 5.7632 5.7632 6.4948 6.4948 7.3135 7.3135 9.0917 9.0917 9.3771 9.3771 9.7610 9.7610 10.4982 10.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5316-0.1035 ( 3132 PWs) bands (ev): -20.3943 -20.3943 -7.1044 -7.1044 -5.1990 -5.1990 -5.0742 -5.0742 -2.1811 -2.1811 -0.5717 -0.5717 2.8596 2.8596 3.2722 3.2722 4.3977 4.3977 5.6121 5.6121 6.1020 6.1020 7.9057 7.9057 9.3081 9.3081 9.8051 9.8051 10.0572 10.0572 10.1746 10.1746 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4583-0.6208 ( 3142 PWs) bands (ev): -20.3938 -20.3938 -7.1333 -7.1333 -5.3370 -5.3370 -4.9201 -4.9201 -1.5392 -1.5392 -1.3855 -1.3855 2.6344 2.6344 2.8595 2.8595 6.2785 6.2785 6.3954 6.3954 6.4815 6.4815 6.7766 6.7766 8.6445 8.6445 9.2416 9.2416 9.3383 9.3383 9.7211 9.7211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4583-0.3104 ( 3151 PWs) bands (ev): -20.3941 -20.3941 -7.1186 -7.1186 -5.2855 -5.2855 -4.9853 -4.9853 -1.9672 -1.9672 -0.8643 -0.8643 2.5877 2.5877 3.2899 3.2899 5.1489 5.1489 5.8530 5.8530 6.3646 6.3646 7.0095 7.0095 9.1343 9.1343 9.5293 9.5293 9.9531 9.9531 10.0470 10.0471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4583-0.0000 ( 3144 PWs) bands (ev): -20.3944 -20.3944 -7.1039 -7.1039 -5.1695 -5.1695 -5.1150 -5.1150 -2.1524 -2.1524 -0.5923 -0.5923 2.9492 2.9492 3.5800 3.5800 4.0210 4.0210 5.8231 5.8231 5.9435 5.9435 7.1354 7.1354 9.3354 9.3354 9.6764 9.6764 9.8166 9.8166 10.9636 10.9636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-0.4139 ( 3153 PWs) bands (ev): -20.3859 -20.3859 -7.1413 -7.1413 -5.3129 -5.3129 -5.0003 -5.0003 -1.3512 -1.3512 -1.2725 -1.2725 2.6226 2.6226 2.8357 2.8357 5.3241 5.3241 5.5273 5.5273 5.7910 5.7910 6.7742 6.7742 9.2878 9.2878 9.5786 9.5786 9.8541 9.8541 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-0.1035 ( 3151 PWs) bands (ev): -20.3786 -20.3786 -7.1444 -7.1444 -5.2590 -5.2590 -5.1028 -5.1028 -1.5744 -1.5744 -0.6353 -0.6353 2.3987 2.3987 2.8709 2.8709 4.2517 4.2517 5.2357 5.2357 5.5016 5.5016 7.0380 7.0380 8.9047 8.9047 9.5074 9.5074 9.7645 9.7645 10.0411 10.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844 0.2069 ( 3150 PWs) bands (ev): -20.3802 -20.3802 -7.1446 -7.1446 -5.2796 -5.2796 -5.0712 -5.0712 -1.5151 -1.5151 -0.8135 -0.8135 2.5049 2.5049 2.8365 2.8365 4.4751 4.4751 5.3067 5.3067 5.5156 5.5156 6.9970 6.9970 9.0268 9.0268 9.5776 9.5776 9.7861 9.7861 10.0503 10.0503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844 0.5174 ( 3154 PWs) bands (ev): -20.3897 -20.3897 -7.1356 -7.1356 -5.3184 -5.3184 -4.9717 -4.9717 -1.5920 -1.5920 -1.1579 -1.1579 2.5139 2.5139 3.0113 3.0113 5.5766 5.5766 5.9605 5.9605 6.0292 6.0292 6.6889 6.6889 9.0344 9.0344 9.6122 9.6122 9.8920 9.8920 10.1261 10.1261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-1.6555 ( 3148 PWs) bands (ev): -20.4022 -20.4022 -7.1000 -7.1000 -5.2803 -5.2803 -4.9444 -4.9444 -2.2208 -2.2208 -0.8105 -0.8105 2.5138 2.5138 3.6046 3.6046 5.8191 5.8191 6.1262 6.1262 6.9076 6.9076 7.4119 7.4119 8.1674 8.1674 8.8479 8.8479 9.6289 9.6289 10.1165 10.1166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-1.3451 ( 3133 PWs) bands (ev): -20.4102 -20.4102 -7.0667 -7.0667 -5.1855 -5.1855 -5.0015 -5.0015 -2.5220 -2.5220 -0.7174 -0.7174 3.3818 3.3818 4.0667 4.0667 4.5290 4.5290 6.2292 6.2292 6.7487 6.7487 7.2290 7.2290 8.5561 8.5561 9.3652 9.3652 9.6884 9.6884 10.2892 10.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-1.0347 ( 3146 PWs) bands (ev): -20.4085 -20.4085 -7.0744 -7.0744 -5.2167 -5.2167 -4.9784 -4.9784 -2.4611 -2.4611 -0.7267 -0.7267 3.0015 3.0015 3.9754 3.9754 5.0270 5.0270 6.1226 6.1226 7.0045 7.0045 7.2326 7.2326 8.2586 8.2586 9.2416 9.2416 9.9732 9.9732 10.2092 10.2093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6844-0.7243 ( 3151 PWs) bands (ev): -20.3982 -20.3982 -7.1140 -7.1140 -5.3021 -5.3021 -4.9425 -4.9425 -2.0439 -2.0439 -0.9017 -0.9017 2.4286 2.4286 3.4006 3.4006 5.8365 5.8365 6.2045 6.2045 6.7485 6.7485 7.1512 7.1512 8.5126 8.5126 8.7958 8.7958 9.6507 9.6507 9.9580 9.9580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104-0.2069 ( 3146 PWs) bands (ev): -20.3700 -20.3700 -7.1658 -7.1658 -5.2998 -5.2998 -5.0995 -5.0995 -0.9941 -0.9941 -0.8666 -0.8666 2.2961 2.2961 2.4360 2.4360 4.5204 4.5204 4.6308 4.6308 5.3218 5.3218 6.3159 6.3159 8.7700 8.7700 9.4958 9.4958 9.8148 9.8148 10.5774 10.5774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104 0.1035 ( 3137 PWs) bands (ev): -20.3672 -20.3672 -7.1709 -7.1709 -5.3050 -5.3050 -5.1054 -5.1054 -1.0371 -1.0371 -0.6281 -0.6281 2.1018 2.1018 2.2913 2.2913 4.4969 4.4969 4.5708 4.5708 5.3389 5.3389 6.3180 6.3180 8.5479 8.5479 9.3980 9.3980 9.7433 9.7433 10.5015 10.5015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104 0.4139 ( 3149 PWs) bands (ev): -20.3801 -20.3801 -7.1452 -7.1452 -5.2793 -5.2793 -5.0761 -5.0761 -1.4848 -1.4848 -0.8453 -0.8453 2.4176 2.4176 3.1617 3.1617 4.4271 4.4271 5.1626 5.1626 5.5921 5.5921 6.3055 6.3055 9.1520 9.1520 9.5501 9.5501 10.0298 10.0298 10.9899 10.9899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104 0.7243 ( 3145 PWs) bands (ev): -20.4016 -20.4016 -7.0937 -7.0937 -5.2356 -5.2356 -5.0092 -5.0092 -2.2452 -2.2452 -0.7358 -0.7358 2.7268 2.7268 3.9293 3.9293 4.7759 4.7759 6.1650 6.1650 6.5859 6.5859 6.8497 6.8497 8.5011 8.5011 9.3691 9.3691 9.8170 9.8170 10.2968 10.2968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104-1.4486 ( 3127 PWs) bands (ev): -20.4190 -20.4190 -7.0474 -7.0474 -5.2008 -5.2008 -4.9261 -4.9261 -2.6485 -2.6485 -0.8870 -0.8870 3.6594 3.6594 4.4474 4.4474 5.3689 5.3689 6.0997 6.0997 7.0441 7.0441 7.3475 7.3475 7.5995 7.5995 8.7889 8.7889 9.5049 9.5049 10.3497 10.3497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104-1.1382 ( 3125 PWs) bands (ev): -20.4219 -20.4219 -7.0396 -7.0396 -5.1946 -5.1946 -4.9090 -4.9090 -2.7047 -2.7047 -0.9320 -0.9320 4.0978 4.0978 4.5548 4.5548 5.1185 5.1185 6.1180 6.1180 7.0802 7.0802 7.3818 7.3818 7.5859 7.5859 8.2955 8.2955 9.4972 9.4972 10.5923 10.5923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104-0.8278 ( 3138 PWs) bands (ev): -20.4085 -20.4085 -7.0756 -7.0756 -5.2220 -5.2220 -4.9800 -4.9800 -2.4200 -2.4200 -0.7696 -0.7696 2.9568 2.9568 4.1209 4.1209 5.0293 5.0293 6.2362 6.2362 6.7616 6.7616 7.2985 7.2985 8.1191 8.1191 9.1281 9.1281 9.8305 9.8305 10.1617 10.1617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9104-0.5174 ( 3147 PWs) bands (ev): -20.3869 -20.3869 -7.1300 -7.1300 -5.2653 -5.2653 -5.0582 -5.0582 -1.7738 -1.7738 -0.7788 -0.7788 2.4825 2.4825 3.4669 3.4669 4.4585 4.4585 5.6008 5.6008 5.8406 5.8406 6.3725 6.3725 8.9359 8.9359 9.6914 9.6914 10.1029 10.1029 10.9662 10.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2200-1.2417 ( 3134 PWs) bands (ev): -20.3620 -20.3620 -7.1827 -7.1827 -5.3258 -5.3258 -5.1040 -5.1040 -0.8128 -0.8128 -0.5090 -0.5090 1.8594 1.8594 2.0728 2.0728 4.2474 4.2474 4.6918 4.6918 5.3283 5.3283 5.8170 5.8170 8.2366 8.2366 9.1729 9.1729 10.3611 10.3611 10.9319 10.9319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2200-0.9312 ( 3134 PWs) bands (ev): -20.3714 -20.3714 -7.1609 -7.1609 -5.2807 -5.2807 -5.1174 -5.1174 -1.2077 -1.2077 -0.7216 -0.7216 2.3154 2.3154 2.8532 2.8532 4.0394 4.0394 4.9294 4.9294 5.3946 5.3946 5.7151 5.7151 8.9915 8.9915 9.7310 9.7310 10.1458 10.1458 11.3374 11.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2200-0.6208 ( 3134 PWs) bands (ev): -20.3943 -20.3943 -7.1056 -7.1056 -5.1723 -5.1723 -5.1234 -5.1234 -2.0854 -2.0854 -0.6709 -0.6709 3.0334 3.0334 3.7670 3.7670 4.0790 4.0790 5.6295 5.6295 6.0715 6.0715 6.3379 6.3379 8.9972 8.9972 9.5148 9.5148 10.4127 10.4127 11.1928 11.1939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2200-0.3104 ( 3128 PWs) bands (ev): -20.4176 -20.4176 -7.0498 -7.0498 -5.1910 -5.1910 -4.9527 -4.9527 -2.6024 -2.6024 -0.9009 -0.9009 4.1728 4.1728 4.3068 4.3068 4.6199 4.6199 6.1094 6.1094 6.7006 6.7006 7.5269 7.5269 8.1247 8.1247 8.4847 8.4847 9.7466 9.7466 10.2324 10.2324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2200-2.4833 ( 3120 PWs) bands (ev): -20.4274 -20.4274 -7.0281 -7.0281 -5.2015 -5.2015 -4.8573 -4.8573 -2.7626 -2.7626 -1.0761 -1.0761 4.8834 4.8834 5.1924 5.1924 5.2574 5.2574 5.6141 5.6141 6.7624 6.7624 7.3431 7.3431 7.4421 7.4421 7.5592 7.5592 9.4796 9.4796 10.2399 10.2399 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7948 ev ! total energy = -96.59575466 Ry Harris-Foulkes estimate = -96.59575467 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.19179274 Ry hartree contribution = 7.74767379 Ry xc contribution = -38.83210620 Ry ewald contribution = -70.70305522 Ry smearing contrib. (-TS) = -0.00005977 Ry convergence has been achieved in 8 iterations Writing output data file BaxAlGex2.save init_run : 5.11s CPU 5.25s WALL ( 1 calls) electrons : 125.47s CPU 127.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.82s CPU 4.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 104.61s CPU 106.15s WALL ( 9 calls) sum_band : 20.30s CPU 20.41s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 2508 calls) cegterg : 100.80s CPU 101.93s WALL ( 1188 calls) Called by sum_band: sum_band:bec : 4.12s CPU 4.03s WALL ( 1188 calls) addusdens : 0.25s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 84.14s CPU 85.29s WALL ( 5119 calls) s_psi : 2.26s CPU 2.33s WALL ( 5119 calls) g_psi : 0.09s CPU 0.08s WALL ( 3799 calls) cdiaghg : 15.06s CPU 14.94s WALL ( 4855 calls) cegterg:over : 1.32s CPU 1.26s WALL ( 3799 calls) cegterg:upda : 0.94s CPU 1.06s WALL ( 3799 calls) cegterg:last : 0.38s CPU 0.40s WALL ( 1188 calls) cdiaghg:chol : 0.89s CPU 0.88s WALL ( 4855 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 4855 calls) cdiaghg:para : 1.05s CPU 0.94s WALL ( 9710 calls) Called by h_psi: h_psi:vloc : 79.08s CPU 80.01s WALL ( 5119 calls) h_psi:vnl : 4.99s CPU 5.21s WALL ( 5119 calls) add_vuspsi : 2.52s CPU 2.77s WALL ( 5119 calls) General routines calbec : 3.18s CPU 3.11s WALL ( 6307 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 88.42s CPU 89.55s WALL ( 512636 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 27.10s CPU 27.65s WALL ( 512981 calls) PWSCF : 2m16.02s CPU 2m20.46s WALL This run was terminated on: 18:27:55 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=