Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 44 15 1487 700 141 Max 73 45 16 1488 713 143 Sum 2607 1587 551 53545 25387 5109 bravais-lattice index = 14 lattice parameter (alat) = 12.0403 a.u. unit-cell volume = 743.9914 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 12.040300 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.754672 celldm(5)= -0.754672 celldm(6)= 0.509344 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.509344 0.860563 0.000000 ) a(3) = ( -0.754672 -0.430281 0.495306 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.591873 1.009477 ) b(2) = ( 0.000000 1.162030 1.009477 ) b(3) = ( 0.000000 0.000000 2.018955 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 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 0.2523693), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.5047387), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.7571080), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.0094773), wk = 0.0034722 k( 6) = ( 0.0000000 0.1936717 0.1682462), wk = 0.0069444 k( 7) = ( 0.0000000 0.1936717 0.4206156), wk = 0.0069444 k( 8) = ( 0.0000000 0.1936717 0.6729849), wk = 0.0069444 k( 9) = ( 0.0000000 0.1936717 0.9253542), wk = 0.0069444 k( 10) = ( 0.0000000 0.1936717 -0.8412311), wk = 0.0069444 k( 11) = ( 0.0000000 0.1936717 -0.5888618), wk = 0.0069444 k( 12) = ( 0.0000000 0.1936717 -0.3364924), wk = 0.0069444 k( 13) = ( 0.0000000 0.1936717 -0.0841231), wk = 0.0069444 k( 14) = ( 0.0000000 0.3873434 0.3364924), wk = 0.0069444 k( 15) = ( 0.0000000 0.3873434 0.5888618), wk = 0.0069444 k( 16) = ( 0.0000000 0.3873434 0.8412311), wk = 0.0069444 k( 17) = ( 0.0000000 0.3873434 1.0936005), wk = 0.0069444 k( 18) = ( 0.0000000 0.3873434 -0.6729849), wk = 0.0069444 k( 19) = ( 0.0000000 0.3873434 -0.4206156), wk = 0.0069444 k( 20) = ( 0.0000000 0.3873434 -0.1682462), wk = 0.0069444 k( 21) = ( 0.0000000 0.3873434 0.0841231), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5810151 -0.5047387), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5810151 -0.2523693), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5810151 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0986456 0.1682462), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0986456 0.4206156), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0986456 0.6729849), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0986456 0.9253542), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0986456 -0.8412311), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0986456 -0.5888618), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0986456 -0.3364924), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0986456 -0.0841231), wk = 0.0069444 k( 33) = ( 0.1666667 0.0950261 0.3364924), wk = 0.0069444 k( 34) = ( 0.1666667 0.0950261 0.5888618), wk = 0.0069444 k( 35) = ( 0.1666667 0.0950261 0.8412311), wk = 0.0069444 k( 36) = ( 0.1666667 0.0950261 1.0936005), wk = 0.0069444 k( 37) = ( 0.1666667 0.0950261 -0.6729849), wk = 0.0069444 k( 38) = ( 0.1666667 0.0950261 -0.4206156), wk = 0.0069444 k( 39) = ( 0.1666667 0.0950261 -0.1682462), wk = 0.0069444 k( 40) = ( 0.1666667 0.0950261 0.0841231), wk = 0.0069444 k( 41) = ( 0.1666667 0.2886978 0.5047387), wk = 0.0138889 k( 42) = ( 0.1666667 0.2886978 0.7571080), wk = 0.0138889 k( 43) = ( 0.1666667 0.2886978 1.0094773), wk = 0.0069444 k( 44) = ( 0.1666667 0.2886978 -0.2523693), wk = 0.0138889 k( 45) = ( 0.1666667 0.2886978 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.6796607 -0.3364924), wk = 0.0069444 k( 47) = ( 0.1666667 -0.6796607 -0.0841231), wk = 0.0069444 k( 48) = ( 0.1666667 -0.6796607 0.1682462), wk = 0.0069444 k( 49) = ( 0.1666667 -0.6796607 0.4206156), wk = 0.0069444 k( 50) = ( 0.1666667 -0.6796607 -1.3459698), wk = 0.0069444 k( 51) = ( 0.1666667 -0.6796607 -1.0936005), wk = 0.0069444 k( 52) = ( 0.1666667 -0.6796607 -0.8412311), wk = 0.0069444 k( 53) = ( 0.1666667 -0.6796607 -0.5888618), wk = 0.0069444 k( 54) = ( 0.1666667 -0.4859890 -0.1682462), wk = 0.0069444 k( 55) = ( 0.1666667 -0.4859890 0.0841231), wk = 0.0069444 k( 56) = ( 0.1666667 -0.4859890 0.3364924), wk = 0.0069444 k( 57) = ( 0.1666667 -0.4859890 0.5888618), wk = 0.0069444 k( 58) = ( 0.1666667 -0.4859890 -1.1777236), wk = 0.0069444 k( 59) = ( 0.1666667 -0.4859890 -0.9253542), wk = 0.0069444 k( 60) = ( 0.1666667 -0.4859890 -0.6729849), wk = 0.0069444 k( 61) = ( 0.1666667 -0.4859890 -0.4206156), wk = 0.0069444 k( 62) = ( 0.1666667 -0.2923173 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.2923173 0.2523693), wk = 0.0138889 k( 64) = ( 0.1666667 -0.2923173 0.5047387), wk = 0.0138889 k( 65) = ( 0.1666667 -0.2923173 0.7571080), wk = 0.0138889 k( 66) = ( 0.1666667 -0.2923173 -1.0094773), wk = 0.0069444 k( 67) = ( 0.3333333 -0.1972912 0.3364924), wk = 0.0069444 k( 68) = ( 0.3333333 -0.1972912 0.5888618), wk = 0.0069444 k( 69) = ( 0.3333333 -0.1972912 0.8412311), wk = 0.0069444 k( 70) = ( 0.3333333 -0.1972912 1.0936005), wk = 0.0069444 k( 71) = ( 0.3333333 -0.1972912 -0.6729849), wk = 0.0069444 k( 72) = ( 0.3333333 -0.1972912 -0.4206156), wk = 0.0069444 k( 73) = ( 0.3333333 -0.1972912 -0.1682462), wk = 0.0069444 k( 74) = ( 0.3333333 -0.1972912 0.0841231), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0036195 0.5047387), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0036195 0.7571080), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0036195 1.0094773), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0036195 -0.2523693), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0036195 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1900522 0.6729849), wk = 0.0069444 k( 81) = ( 0.3333333 0.1900522 0.9253542), wk = 0.0069444 k( 82) = ( 0.3333333 0.1900522 1.1777236), wk = 0.0069444 k( 83) = ( 0.3333333 0.1900522 1.4300929), wk = 0.0069444 k( 84) = ( 0.3333333 0.1900522 -0.3364924), wk = 0.0069444 k( 85) = ( 0.3333333 0.1900522 -0.0841231), wk = 0.0069444 k( 86) = ( 0.3333333 0.1900522 0.1682462), wk = 0.0069444 k( 87) = ( 0.3333333 0.1900522 0.4206156), wk = 0.0069444 k( 88) = ( 0.3333333 -0.7783063 -0.1682462), wk = 0.0069444 k( 89) = ( 0.3333333 -0.7783063 0.0841231), wk = 0.0069444 k( 90) = ( 0.3333333 -0.7783063 0.3364924), wk = 0.0069444 k( 91) = ( 0.3333333 -0.7783063 0.5888618), wk = 0.0069444 k( 92) = ( 0.3333333 -0.7783063 -1.1777236), wk = 0.0069444 k( 93) = ( 0.3333333 -0.7783063 -0.9253542), wk = 0.0069444 k( 94) = ( 0.3333333 -0.7783063 -0.6729849), wk = 0.0069444 k( 95) = ( 0.3333333 -0.7783063 -0.4206156), wk = 0.0069444 k( 96) = ( 0.3333333 -0.5846346 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.5846346 0.2523693), wk = 0.0138889 k( 98) = ( 0.3333333 -0.5846346 0.5047387), wk = 0.0138889 k( 99) = ( 0.3333333 -0.5846346 0.7571080), wk = 0.0138889 k( 100) = ( 0.3333333 -0.5846346 -1.0094773), wk = 0.0069444 k( 101) = ( 0.3333333 -0.3909629 0.1682462), wk = 0.0069444 k( 102) = ( 0.3333333 -0.3909629 0.4206156), wk = 0.0069444 k( 103) = ( 0.3333333 -0.3909629 0.6729849), wk = 0.0069444 k( 104) = ( 0.3333333 -0.3909629 0.9253542), wk = 0.0069444 k( 105) = ( 0.3333333 -0.3909629 -0.8412311), wk = 0.0069444 k( 106) = ( 0.3333333 -0.3909629 -0.5888618), wk = 0.0069444 k( 107) = ( 0.3333333 -0.3909629 -0.3364924), wk = 0.0069444 k( 108) = ( 0.3333333 -0.3909629 -0.0841231), wk = 0.0069444 k( 109) = ( -0.5000000 0.2959367 -0.5047387), wk = 0.0069444 k( 110) = ( -0.5000000 0.2959367 -0.2523693), wk = 0.0138889 k( 111) = ( -0.5000000 0.2959367 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.4896084 -0.3364924), wk = 0.0069444 k( 113) = ( -0.5000000 0.4896084 -0.0841231), wk = 0.0069444 k( 114) = ( -0.5000000 0.4896084 0.1682462), wk = 0.0069444 k( 115) = ( -0.5000000 0.4896084 0.4206156), wk = 0.0069444 k( 116) = ( -0.5000000 0.4896084 -1.3459698), wk = 0.0069444 k( 117) = ( -0.5000000 0.4896084 -1.0936005), wk = 0.0069444 k( 118) = ( -0.5000000 0.4896084 -0.8412311), wk = 0.0069444 k( 119) = ( -0.5000000 0.4896084 -0.5888618), wk = 0.0069444 k( 120) = ( -0.5000000 0.6832801 -0.1682462), wk = 0.0069444 k( 121) = ( -0.5000000 0.6832801 0.0841231), wk = 0.0069444 k( 122) = ( -0.5000000 0.6832801 0.3364924), wk = 0.0069444 k( 123) = ( -0.5000000 0.6832801 0.5888618), wk = 0.0069444 k( 124) = ( -0.5000000 0.6832801 -1.1777236), wk = 0.0069444 k( 125) = ( -0.5000000 0.6832801 -0.9253542), wk = 0.0069444 k( 126) = ( -0.5000000 0.6832801 -0.6729849), wk = 0.0069444 k( 127) = ( -0.5000000 0.6832801 -0.4206156), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2850784 -1.0094773), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2850784 -0.7571080), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2850784 -0.5047387), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2850784 -0.2523693), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2850784 -2.0189547), 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: 53545 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25387 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 186, 30) NL pseudopotentials 0.24 Mb ( 93, 170) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1488) G-vector shells 0.01 Mb ( 666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 186, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 170, 2, 30) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 21.98335, renormalised to 22.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 4.6 total cpu time spent up to now is 34.6 secs total energy = -90.43916167 Ry Harris-Foulkes estimate = -90.45094818 Ry estimated scf accuracy < 0.04448283 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.9 total cpu time spent up to now is 46.2 secs total energy = -90.44290816 Ry Harris-Foulkes estimate = -90.44855152 Ry estimated scf accuracy < 0.00983921 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 3.6 total cpu time spent up to now is 59.0 secs total energy = -90.44532694 Ry Harris-Foulkes estimate = -90.44700598 Ry estimated scf accuracy < 0.00373214 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 2.4 total cpu time spent up to now is 69.8 secs total energy = -90.44612231 Ry Harris-Foulkes estimate = -90.44627551 Ry estimated scf accuracy < 0.00036212 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 4.4 total cpu time spent up to now is 82.3 secs total energy = -90.44619261 Ry Harris-Foulkes estimate = -90.44619281 Ry estimated scf accuracy < 0.00000087 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 4.8 total cpu time spent up to now is 98.3 secs total energy = -90.44619504 Ry Harris-Foulkes estimate = -90.44619531 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.1 total cpu time spent up to now is 108.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3141 PWs) bands (ev): -28.3226 -28.3226 -11.1515 -11.1515 -10.0411 -10.0411 -9.9843 -9.9843 -2.1782 -2.1782 2.6487 2.6487 3.0364 3.0364 4.7794 4.7794 4.7838 4.7838 5.6661 5.6661 6.8558 6.8558 7.5156 7.5156 7.5826 7.5826 7.6093 7.6093 10.5127 10.5127 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 k = 0.0000 0.0000 0.2524 ( 3190 PWs) bands (ev): -28.3217 -28.3217 -11.1574 -11.1574 -10.0439 -10.0439 -9.9985 -9.9985 -1.9384 -1.9384 2.5177 2.5177 3.1950 3.1950 3.6121 3.6121 4.6672 4.6672 6.0885 6.0885 6.5230 6.5230 7.2464 7.2464 8.2300 8.2300 8.7275 8.7275 9.8177 9.8177 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5047 ( 3176 PWs) bands (ev): -28.3195 -28.3195 -11.1713 -11.1713 -10.0497 -10.0497 -10.0302 -10.0302 -1.2488 -1.2488 2.2150 2.2150 2.5129 2.5129 3.2832 3.2832 4.6994 4.6994 5.3042 5.3042 5.3957 5.3957 8.0400 8.0400 9.5667 9.5667 9.7093 9.7093 10.2934 10.2934 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 k = 0.0000 0.0000 0.7571 ( 3170 PWs) bands (ev): -28.3174 -28.3174 -11.1844 -11.1844 -10.0591 -10.0591 -10.0538 -10.0538 -0.2005 -0.2005 1.8399 1.8399 1.9455 1.9455 2.5387 2.5387 4.5377 4.5377 4.9960 4.9960 5.0531 5.0531 7.7046 7.7046 8.6654 8.6654 9.5485 9.5485 11.0676 11.0677 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 k = 0.0000 0.0000-1.0095 ( 3144 PWs) bands (ev): -28.3165 -28.3165 -11.1896 -11.1896 -10.0698 -10.0698 -10.0555 -10.0555 0.7501 0.7501 1.6141 1.6141 1.6368 1.6368 1.8440 1.8440 4.1033 4.1033 4.8732 4.8732 5.3492 5.3492 7.8987 7.8987 8.6819 8.6819 8.7075 8.7075 10.9205 10.9206 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 k = 0.0000 0.1937 0.1682 ( 3176 PWs) bands (ev): -28.3218 -28.3218 -11.1570 -11.1570 -10.0458 -10.0458 -9.9949 -9.9949 -1.9360 -1.9360 2.1207 2.1207 3.3170 3.3170 3.9410 3.9410 4.9669 4.9669 5.9467 5.9467 6.5728 6.5728 7.2701 7.2701 8.1810 8.1810 8.3619 8.3619 10.3038 10.3038 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1937 0.4206 ( 3187 PWs) bands (ev): -28.3202 -28.3202 -11.1678 -11.1678 -10.0565 -10.0565 -10.0128 -10.0128 -1.3958 -1.3958 1.5999 1.5999 3.0621 3.0621 3.7336 3.7336 4.7479 4.7479 5.3215 5.3215 6.1304 6.1304 7.9868 7.9868 8.8020 8.8020 9.3930 9.3930 9.9175 9.9175 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 k = 0.0000 0.1937 0.6730 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1801 -11.1801 -10.0656 -10.0656 -10.0358 -10.0358 -0.4628 -0.4628 0.9977 0.9977 2.7321 2.7321 3.2249 3.2249 4.7151 4.7151 4.8788 4.8788 5.3288 5.3288 7.9543 7.9543 8.8372 8.8372 9.7827 9.7827 10.4440 10.4440 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 k = 0.0000 0.1937 0.9254 ( 3165 PWs) bands (ev): -28.3170 -28.3170 -11.1870 -11.1870 -10.0656 -10.0656 -10.0535 -10.0535 0.5611 0.5611 0.7909 0.7909 1.8959 1.8959 2.9110 2.9110 3.9562 3.9562 5.0951 5.0951 5.3732 5.3732 7.7424 7.7424 8.6103 8.6103 9.3578 9.3578 10.5168 10.5168 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 k = 0.0000 0.1937-0.8412 ( 3166 PWs) bands (ev): -28.3173 -28.3173 -11.1855 -11.1855 -10.0666 -10.0666 -10.0489 -10.0489 0.2843 0.2843 0.7702 0.7702 2.2008 2.2008 2.9769 2.9769 4.1433 4.1433 5.0213 5.0213 5.3381 5.3381 8.0090 8.0090 8.3141 8.3141 9.5447 9.5447 10.5766 10.5766 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 k = 0.0000 0.1937-0.5889 ( 3174 PWs) bands (ev): -28.3189 -28.3189 -11.1763 -11.1763 -10.0634 -10.0634 -10.0282 -10.0282 -0.8102 -0.8102 1.1728 1.1728 2.9030 2.9030 3.4009 3.4009 4.6641 4.6641 5.2636 5.2636 5.3206 5.3206 8.0336 8.0336 9.2290 9.2290 9.4393 9.4393 10.2837 10.2837 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 k = 0.0000 0.1937-0.3365 ( 3183 PWs) bands (ev): -28.3209 -28.3209 -11.1636 -11.1636 -10.0526 -10.0526 -10.0058 -10.0058 -1.6241 -1.6241 1.8191 1.8191 3.1035 3.1035 3.8348 3.8348 4.8817 4.8817 5.4316 5.4316 6.5598 6.5598 7.3748 7.3748 8.9104 8.9104 9.3392 9.3392 9.4947 9.4947 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 k = 0.0000 0.1937-0.0841 ( 3169 PWs) bands (ev): -28.3221 -28.3221 -11.1551 -11.1551 -10.0438 -10.0438 -9.9920 -9.9920 -2.0153 -2.0153 2.1754 2.1754 3.4748 3.4748 3.9993 3.9993 4.8191 4.8191 6.2217 6.2217 6.5461 6.5461 7.2232 7.2232 7.9614 7.9614 8.2105 8.2105 10.2855 10.2855 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 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3873 0.3365 ( 3189 PWs) bands (ev): -28.3203 -28.3203 -11.1685 -11.1685 -10.0650 -10.0650 -10.0048 -10.0048 -1.2461 -1.2461 1.0629 1.0629 2.8681 2.8681 4.0252 4.0252 5.4492 5.4492 5.6686 5.6686 6.7981 6.7981 6.9804 6.9804 8.5226 8.5226 9.2002 9.2002 9.3664 9.3664 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 k = 0.0000 0.3873 0.5889 ( 3179 PWs) bands (ev): -28.3191 -28.3191 -11.1761 -11.1761 -10.0743 -10.0743 -10.0146 -10.0146 -0.4629 -0.4629 0.3012 0.3012 2.9113 2.9113 3.6725 3.6725 5.1839 5.1839 5.5496 5.5496 5.9952 5.9952 7.9612 7.9612 8.5999 8.5999 8.8192 8.8192 9.4821 9.4821 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 k = 0.0000 0.3873 0.8412 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1805 -11.1805 -10.0665 -10.0665 -10.0363 -10.0363 -0.1860 -0.1860 0.6327 0.6327 2.3172 2.3172 3.9594 3.9594 4.0551 4.0551 5.1999 5.1999 5.8392 5.8392 7.8277 7.8277 8.9400 8.9400 9.2836 9.2836 10.2236 10.2236 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 k = 0.0000 0.3873 1.0936 ( 3175 PWs) bands (ev): -28.3181 -28.3181 -11.1811 -11.1811 -10.0606 -10.0606 -10.0444 -10.0444 -0.2499 -0.2499 0.9557 0.9557 2.1140 2.1140 3.6919 3.6919 4.0733 4.0733 5.3372 5.3372 5.6871 5.6871 7.7794 7.7794 9.0651 9.0651 9.2353 9.2353 10.2181 10.2181 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 k = 0.0000 0.3873-0.6730 ( 3168 PWs) bands (ev): -28.3188 -28.3188 -11.1780 -11.1780 -10.0736 -10.0736 -10.0210 -10.0210 -0.1514 -0.1514 0.1335 0.1335 2.7322 2.7322 3.7880 3.7880 4.9249 4.9249 5.1798 5.1798 6.0095 6.0095 7.8817 7.8817 8.7470 8.7470 9.3382 9.3382 9.6843 9.6843 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 k = 0.0000 0.3873-0.4206 ( 3189 PWs) bands (ev): -28.3199 -28.3199 -11.1712 -11.1712 -10.0697 -10.0697 -10.0064 -10.0064 -1.0255 -1.0255 0.7859 0.7859 2.9496 2.9496 3.8131 3.8131 5.4452 5.4452 5.7892 5.7892 6.5201 6.5201 7.3015 7.3015 8.5018 8.5018 8.8147 8.8147 9.2826 9.2826 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3873-0.1682 ( 3190 PWs) bands (ev): -28.3208 -28.3208 -11.1641 -11.1641 -10.0539 -10.0539 -10.0059 -10.0059 -1.5473 -1.5473 1.5554 1.5554 2.8813 2.8813 4.2802 4.2802 4.7910 4.7910 5.7623 5.7623 6.7309 6.7309 7.2366 7.2366 8.9411 8.9411 9.3053 9.3053 9.4679 9.4679 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3873 0.0841 ( 3183 PWs) bands (ev): -28.3210 -28.3210 -11.1628 -11.1628 -10.0495 -10.0495 -10.0075 -10.0075 -1.6238 -1.6238 1.6898 1.6898 3.0426 3.0426 4.0594 4.0594 4.6724 4.6724 5.9026 5.9026 6.5436 6.5436 7.5844 7.5844 8.7383 8.7383 9.2770 9.2770 9.4862 9.4862 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 k = 0.0000-0.5810-0.5047 ( 3186 PWs) bands (ev): -28.3195 -28.3195 -11.1746 -11.1746 -10.0778 -10.0778 -10.0057 -10.0057 -0.2792 -0.2792 -0.1122 -0.1122 2.9722 2.9722 3.5254 3.5254 5.8116 5.8116 6.5903 6.5903 6.6456 6.6456 7.1710 7.1710 7.9649 7.9649 8.2231 8.2231 8.5225 8.5225 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 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5810-0.2524 ( 3182 PWs) bands (ev): -28.3195 -28.3195 -11.1734 -11.1734 -10.0683 -10.0683 -10.0148 -10.0148 -0.8276 -0.8276 0.7426 0.7426 2.5991 2.5991 4.1257 4.1257 4.7329 4.7329 6.0640 6.0640 6.2384 6.2384 7.7708 7.7708 8.4623 8.4623 8.8527 8.8527 9.6791 9.6792 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 k = 0.0000-0.5810 0.0000 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1723 -11.1723 -10.0526 -10.0526 -10.0301 -10.0301 -1.0430 -1.0430 1.3956 1.3956 2.4854 2.4854 3.6803 3.6803 4.6544 4.6544 5.7230 5.7230 6.0101 6.0101 8.2934 8.2934 8.8280 8.8280 9.1089 9.1089 9.9912 9.9913 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 k = 0.1667-0.0986 0.1682 ( 3176 PWs) bands (ev): -28.3218 -28.3218 -11.1570 -11.1570 -10.0458 -10.0458 -9.9949 -9.9949 -1.9360 -1.9360 2.1207 2.1207 3.3170 3.3170 3.9410 3.9410 4.9669 4.9669 5.9467 5.9467 6.5728 6.5728 7.2701 7.2701 8.1810 8.1810 8.3619 8.3619 10.3038 10.3038 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0986 0.4206 ( 3187 PWs) bands (ev): -28.3202 -28.3202 -11.1678 -11.1678 -10.0565 -10.0565 -10.0128 -10.0128 -1.3958 -1.3958 1.5999 1.5999 3.0621 3.0621 3.7336 3.7336 4.7479 4.7479 5.3215 5.3215 6.1304 6.1304 7.9868 7.9868 8.8020 8.8020 9.3930 9.3930 9.9175 9.9175 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 k = 0.1667-0.0986 0.6730 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1801 -11.1801 -10.0656 -10.0656 -10.0358 -10.0358 -0.4628 -0.4628 0.9977 0.9977 2.7321 2.7321 3.2249 3.2249 4.7151 4.7151 4.8788 4.8788 5.3288 5.3288 7.9543 7.9543 8.8372 8.8372 9.7827 9.7827 10.4440 10.4440 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 k = 0.1667-0.0986 0.9254 ( 3165 PWs) bands (ev): -28.3170 -28.3170 -11.1870 -11.1870 -10.0656 -10.0656 -10.0535 -10.0535 0.5611 0.5611 0.7909 0.7909 1.8959 1.8959 2.9110 2.9110 3.9562 3.9562 5.0951 5.0951 5.3732 5.3732 7.7424 7.7424 8.6103 8.6103 9.3578 9.3578 10.5168 10.5168 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 k = 0.1667-0.0986-0.8412 ( 3166 PWs) bands (ev): -28.3173 -28.3173 -11.1855 -11.1855 -10.0666 -10.0666 -10.0489 -10.0489 0.2843 0.2843 0.7702 0.7702 2.2008 2.2008 2.9769 2.9769 4.1433 4.1433 5.0213 5.0213 5.3381 5.3381 8.0089 8.0089 8.3141 8.3141 9.5447 9.5447 10.5766 10.5766 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 k = 0.1667-0.0986-0.5889 ( 3174 PWs) bands (ev): -28.3189 -28.3189 -11.1763 -11.1763 -10.0634 -10.0634 -10.0282 -10.0282 -0.8102 -0.8102 1.1728 1.1728 2.9030 2.9030 3.4009 3.4009 4.6641 4.6641 5.2636 5.2636 5.3206 5.3206 8.0336 8.0336 9.2290 9.2290 9.4393 9.4393 10.2837 10.2840 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 k = 0.1667-0.0986-0.3365 ( 3183 PWs) bands (ev): -28.3209 -28.3209 -11.1636 -11.1636 -10.0526 -10.0526 -10.0058 -10.0058 -1.6241 -1.6241 1.8191 1.8191 3.1035 3.1035 3.8348 3.8348 4.8817 4.8817 5.4316 5.4316 6.5598 6.5598 7.3748 7.3748 8.9104 8.9104 9.3392 9.3392 9.4947 9.4947 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 k = 0.1667-0.0986-0.0841 ( 3169 PWs) bands (ev): -28.3221 -28.3221 -11.1551 -11.1551 -10.0438 -10.0438 -9.9920 -9.9920 -2.0153 -2.0153 2.1754 2.1754 3.4748 3.4748 3.9993 3.9993 4.8191 4.8191 6.2217 6.2217 6.5461 6.5461 7.2232 7.2232 7.9614 7.9614 8.2105 8.2105 10.2855 10.2855 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 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0950 0.3365 ( 3179 PWs) bands (ev): -28.3211 -28.3211 -11.1623 -11.1623 -10.0478 -10.0478 -10.0083 -10.0083 -1.6494 -1.6494 1.7316 1.7316 3.1728 3.1728 3.8698 3.8698 4.6701 4.6701 5.9999 5.9999 6.4279 6.4279 7.8278 7.8278 8.4716 8.4716 9.2618 9.2618 9.5894 9.5894 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 k = 0.1667 0.0950 0.5889 ( 3176 PWs) bands (ev): -28.3188 -28.3188 -11.1765 -11.1765 -10.0526 -10.0526 -10.0409 -10.0409 -0.8404 -0.8404 1.6834 1.6834 2.2313 2.2313 3.5887 3.5887 4.3024 4.3024 5.3694 5.3694 5.4520 5.4520 8.0845 8.0845 8.8636 8.8636 10.0443 10.0444 10.1307 10.1308 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 k = 0.1667 0.0950 0.8412 ( 3163 PWs) bands (ev): -28.3169 -28.3169 -11.1873 -11.1873 -10.0649 -10.0649 -10.0550 -10.0550 0.2706 0.2706 1.5110 1.5110 1.7180 1.7180 2.4883 2.4883 4.3677 4.3677 5.0239 5.0239 5.0428 5.0428 7.5653 7.5653 8.6229 8.6229 10.0143 10.0143 10.1430 10.1430 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 k = 0.1667 0.0950 1.0936 ( 3153 PWs) bands (ev): -28.3166 -28.3166 -11.1890 -11.1890 -10.0686 -10.0686 -10.0554 -10.0554 0.6161 0.6161 1.5251 1.5251 1.6444 1.6444 2.0594 2.0594 4.3064 4.3064 4.9869 4.9869 5.1472 5.1472 7.2654 7.2654 8.9380 8.9380 9.8652 9.8652 10.1219 10.1219 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0950-0.6730 ( 3157 PWs) bands (ev): -28.3180 -28.3180 -11.1809 -11.1809 -10.0542 -10.0542 -10.0501 -10.0501 -0.4921 -0.4921 1.6184 1.6184 2.0118 2.0118 3.3118 3.3118 4.3210 4.3210 5.1823 5.1823 5.2268 5.2268 8.1185 8.1185 8.4314 8.4314 10.1832 10.1832 10.2171 10.2171 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 k = 0.1667 0.0950-0.4206 ( 3177 PWs) bands (ev): -28.3203 -28.3203 -11.1669 -11.1669 -10.0494 -10.0494 -10.0190 -10.0190 -1.4232 -1.4232 1.7470 1.7470 2.8128 2.8128 3.7796 3.7796 4.5645 4.5645 5.7594 5.7594 6.0643 6.0643 8.5595 8.5595 8.5929 8.5929 9.0233 9.0234 10.1383 10.1398 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 k = 0.1667 0.0950-0.1682 ( 3169 PWs) bands (ev): -28.3222 -28.3222 -11.1552 -11.1552 -10.0450 -10.0450 -9.9911 -9.9911 -1.9576 -1.9576 1.6552 1.6552 4.0182 4.0182 4.1309 4.1309 4.7542 4.7542 6.2328 6.2328 6.8471 6.8471 7.2227 7.2227 7.6699 7.6699 8.4984 8.4984 10.2177 10.2177 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 0.0505 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0950 0.0841 ( 3160 PWs) bands (ev): -28.3225 -28.3225 -11.1532 -11.1532 -10.0442 -10.0442 -9.9863 -9.9863 -2.0359 -2.0359 1.6251 1.6251 4.2334 4.2334 4.4792 4.4792 4.7772 4.7772 5.7526 5.7526 7.0910 7.0910 7.3340 7.3340 7.6062 7.6062 8.0187 8.0187 10.3638 10.3638 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5047 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1729 -11.1729 -10.0619 -10.0619 -10.0210 -10.0210 -0.9467 -0.9467 1.0571 1.0571 2.5103 2.5103 4.2259 4.2259 4.3821 4.3821 5.9151 5.9151 6.1070 6.1070 8.0254 8.0254 8.5796 8.5796 9.1776 9.1776 9.8022 9.8023 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 k = 0.1667 0.2887 0.7571 ( 3169 PWs) bands (ev): -28.3177 -28.3177 -11.1833 -11.1833 -10.0669 -10.0669 -10.0430 -10.0430 0.0550 0.0550 0.6590 0.6590 2.3886 2.3886 3.3233 3.3233 4.3166 4.3166 4.7570 4.7570 5.6116 5.6116 7.7893 7.7893 8.9658 8.9658 9.3404 9.3404 10.2718 10.2718 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 k = 0.1667 0.2887 1.0095 ( 3167 PWs) bands (ev): -28.3169 -28.3169 -11.1873 -11.1873 -10.0650 -10.0650 -10.0551 -10.0551 0.3612 0.3612 1.2865 1.2865 1.7218 1.7218 2.6494 2.6494 4.2657 4.2657 5.0354 5.0354 5.1546 5.1546 7.3561 7.3561 9.1649 9.1649 9.5835 9.5835 10.1373 10.1373 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 k = 0.1667 0.2887-0.2524 ( 3185 PWs) bands (ev): -28.3214 -28.3214 -11.1613 -11.1613 -10.0524 -10.0524 -10.0001 -10.0001 -1.6027 -1.6027 1.2319 1.2319 2.9554 2.9554 4.8269 4.8269 5.0364 5.0364 6.2965 6.2965 6.5540 6.5540 7.3885 7.3885 8.5200 8.5200 9.2441 9.2441 9.5964 9.5964 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 k = 0.1667 0.2887-0.0000 ( 3181 PWs) bands (ev): -28.3222 -28.3222 -11.1562 -11.1562 -10.0476 -10.0476 -9.9913 -9.9913 -1.8281 -1.8281 1.1655 1.1655 3.9809 3.9809 4.3977 4.3977 5.1517 5.1517 6.1596 6.1596 7.0736 7.0736 7.4011 7.4011 7.5791 7.5791 8.8068 8.8068 10.0125 10.0126 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6797-0.3365 ( 3168 PWs) bands (ev): -28.3188 -28.3188 -11.1780 -11.1780 -10.0736 -10.0736 -10.0209 -10.0209 -0.1514 -0.1514 0.1336 0.1336 2.7320 2.7320 3.7881 3.7881 4.9250 4.9250 5.1797 5.1797 6.0097 6.0097 7.8813 7.8813 8.7467 8.7467 9.3381 9.3381 9.6843 9.6843 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 k = 0.1667-0.6797-0.0841 ( 3169 PWs) bands (ev): -28.3181 -28.3181 -11.1807 -11.1807 -10.0600 -10.0600 -10.0437 -10.0437 -0.4687 -0.4687 1.3183 1.3183 2.2911 2.2911 3.3425 3.3425 4.3462 4.3462 5.0429 5.0429 5.3882 5.3882 8.1172 8.1172 8.4730 8.4730 9.9959 9.9959 10.3247 10.3247 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 k = 0.1667-0.6797 0.1682 ( 3166 PWs) bands (ev): -28.3182 -28.3182 -11.1802 -11.1802 -10.0659 -10.0659 -10.0358 -10.0358 -0.3994 -0.3994 0.8952 0.8952 2.6136 2.6136 3.4381 3.4381 4.4505 4.4505 4.9350 4.9350 5.5792 5.5792 8.0817 8.0817 8.6098 8.6098 9.7711 9.7711 10.2126 10.2126 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 k = 0.1667-0.6797 0.4206 ( 3179 PWs) bands (ev): -28.3191 -28.3191 -11.1763 -11.1763 -10.0747 -10.0747 -10.0149 -10.0149 -0.2638 -0.2638 0.1004 0.1004 2.5938 2.5938 4.0134 4.0134 5.0416 5.0416 5.7424 5.7424 6.2538 6.2538 7.7353 7.7353 8.5055 8.5055 8.9406 8.9406 9.3186 9.3186 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 k = 0.1667-0.6797-1.3460 ( 3202 PWs) bands (ev): -28.3203 -28.3203 -11.1695 -11.1695 -10.0671 -10.0671 -10.0056 -10.0056 -1.0092 -1.0092 0.7315 0.7315 2.2458 2.2458 4.8254 4.8254 5.3456 5.3456 6.5995 6.5995 6.8637 6.8637 7.3590 7.3590 7.9975 7.9975 8.7979 8.7979 8.8378 8.8378 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 k = 0.1667-0.6797-1.0936 ( 3190 PWs) bands (ev): -28.3210 -28.3210 -11.1643 -11.1643 -10.0534 -10.0534 -10.0079 -10.0079 -1.3630 -1.3630 0.9374 0.9374 2.8961 2.8961 4.0954 4.0954 5.5934 5.5934 6.5070 6.5070 7.1707 7.1707 7.3228 7.3228 8.4465 8.4465 8.9378 8.9378 9.2162 9.2162 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 0.7099 0.7099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6797-0.8412 ( 3185 PWs) bands (ev): -28.3208 -28.3208 -11.1655 -11.1655 -10.0572 -10.0572 -10.0066 -10.0066 -1.2917 -1.2917 0.9247 0.9247 2.5684 2.5684 4.5819 4.5819 5.3750 5.3750 6.6149 6.6149 6.9533 6.9533 7.2894 7.2894 8.5784 8.5784 8.9114 8.9114 9.2288 9.2288 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6797-0.5889 ( 3192 PWs) bands (ev): -28.3199 -28.3199 -11.1719 -11.1719 -10.0712 -10.0712 -10.0071 -10.0071 -0.7998 -0.7998 0.5307 0.5307 2.2942 2.2942 4.5414 4.5414 5.3325 5.3325 6.6366 6.6366 6.9217 6.9217 7.1804 7.1804 7.9115 7.9115 8.6419 8.6419 8.8503 8.8503 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 0.5443 0.5443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4860-0.1682 ( 3175 PWs) bands (ev): -28.3195 -28.3195 -11.1721 -11.1721 -10.0604 -10.0604 -10.0204 -10.0204 -1.1231 -1.1231 1.3775 1.3775 3.0072 3.0072 3.5831 3.5831 4.6617 4.6617 5.2984 5.2984 5.7004 5.7004 8.3153 8.3153 8.6763 8.6763 9.7301 9.7301 9.8887 9.8887 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 k = 0.1667-0.4860 0.0841 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1716 -11.1716 -10.0537 -10.0537 -10.0266 -10.0266 -1.1987 -1.1987 1.7829 1.7829 2.7456 2.7456 3.4864 3.4864 4.5701 4.5701 5.3438 5.3438 5.5780 5.5780 8.1623 8.1623 9.1066 9.1066 9.7904 9.7904 10.0498 10.0498 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 k = 0.1667-0.4860 0.3365 ( 3190 PWs) bands (ev): -28.3195 -28.3195 -11.1736 -11.1736 -10.0726 -10.0726 -10.0095 -10.0095 -0.8274 -0.8274 0.6173 0.6173 2.9910 2.9910 3.8623 3.8623 5.2309 5.2309 5.5588 5.5588 5.9390 5.9390 7.9509 7.9509 8.4839 8.4839 8.9045 8.9045 9.5857 9.5857 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 k = 0.1667-0.4860 0.5889 ( 3181 PWs) bands (ev): -28.3195 -28.3195 -11.1746 -11.1746 -10.0771 -10.0771 -10.0071 -10.0071 -0.2542 -0.2542 -0.0638 -0.0638 2.3691 2.3691 4.4810 4.4810 5.5983 5.5983 5.8966 5.8966 6.5586 6.5586 7.6077 7.6077 8.0449 8.0449 8.6429 8.6429 8.9293 8.9293 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 k = 0.1667-0.4860-1.1777 ( 3181 PWs) bands (ev): -28.3195 -28.3195 -11.1736 -11.1736 -10.0635 -10.0635 -10.0216 -10.0216 -0.7129 -0.7129 0.7235 0.7235 2.1766 2.1766 4.0649 4.0649 5.2413 5.2413 6.2305 6.2305 6.2831 6.2831 7.8470 7.8470 8.5675 8.5675 8.8629 8.8629 9.0261 9.0261 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 k = 0.1667-0.4860-0.9254 ( 3179 PWs) bands (ev): -28.3195 -28.3195 -11.1733 -11.1733 -10.0576 -10.0576 -10.0275 -10.0275 -0.7800 -0.7800 0.8496 0.8496 2.3388 2.3388 3.6038 3.6038 5.4504 5.4504 6.1496 6.1496 6.2788 6.2788 7.8523 7.8523 8.5965 8.5965 8.7616 8.7616 9.2804 9.2804 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 k = 0.1667-0.4860-0.6730 ( 3174 PWs) bands (ev): -28.3195 -28.3195 -11.1744 -11.1744 -10.0742 -10.0742 -10.0104 -10.0104 -0.4462 -0.4462 0.2236 0.2236 2.2096 2.2096 4.7254 4.7254 5.1491 5.1491 6.0837 6.0837 6.4582 6.4582 7.7270 7.7270 8.2339 8.2339 8.8379 8.8379 9.0407 9.0407 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 k = 0.1667-0.4860-0.4206 ( 3177 PWs) bands (ev): -28.3195 -28.3195 -11.1742 -11.1742 -10.0763 -10.0763 -10.0066 -10.0066 -0.6133 -0.6133 0.2906 0.2906 2.7987 2.7987 4.0408 4.0408 5.4701 5.4701 5.8452 5.8452 6.1558 6.1558 7.7057 7.7057 8.1111 8.1111 8.8356 8.8356 9.2755 9.2755 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 k = 0.1667-0.2923 0.0000 ( 3194 PWs) bands (ev): -28.3211 -28.3211 -11.1616 -11.1616 -10.0458 -10.0458 -10.0080 -10.0080 -1.7554 -1.7554 2.4261 2.4261 3.2019 3.2019 3.2782 3.2782 4.6410 4.6410 5.8241 5.8241 6.0452 6.0452 7.9759 7.9759 8.6869 8.6869 9.2028 9.2028 9.2776 9.2776 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 k = 0.1667-0.2923 0.2524 ( 3175 PWs) bands (ev): -28.3206 -28.3206 -11.1655 -11.1655 -10.0581 -10.0581 -10.0044 -10.0044 -1.5213 -1.5213 1.5717 1.5717 3.3185 3.3185 3.7109 3.7109 5.0358 5.0358 5.2635 5.2635 6.6097 6.6097 7.1973 7.1973 8.6423 8.6423 9.5942 9.5942 9.9756 9.9756 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 0.2564 0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2923 0.5047 ( 3181 PWs) bands (ev): -28.3195 -28.3195 -11.1735 -11.1735 -10.0724 -10.0724 -10.0095 -10.0095 -0.8500 -0.8500 0.6527 0.6527 2.9433 2.9433 4.0735 4.0735 4.9975 4.9975 5.5627 5.5627 5.8684 5.8684 7.9938 7.9938 8.4724 8.4724 9.0799 9.0799 9.7686 9.7686 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 k = 0.1667-0.2923 0.7571 ( 3180 PWs) bands (ev): -28.3184 -28.3184 -11.1796 -11.1796 -10.0711 -10.0711 -10.0285 -10.0285 0.0768 0.0768 0.1403 0.1403 2.3158 2.3158 4.2831 4.2831 4.3398 4.3398 5.4550 5.4550 5.4937 5.4937 8.3084 8.3084 8.5905 8.5905 9.0541 9.0541 10.0150 10.0150 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 k = 0.1667-0.2923-1.0095 ( 3156 PWs) bands (ev): -28.3180 -28.3180 -11.1816 -11.1816 -10.0557 -10.0557 -10.0507 -10.0507 -0.1162 -0.1162 0.8668 0.8668 2.0031 2.0031 3.4197 3.4197 4.2915 4.2915 5.5950 5.5950 5.7221 5.7221 7.7924 7.7924 8.6671 8.6671 8.9857 8.9857 10.7147 10.7147 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 k = 0.3333-0.1973 0.3365 ( 3189 PWs) bands (ev): -28.3203 -28.3203 -11.1685 -11.1685 -10.0650 -10.0650 -10.0048 -10.0048 -1.2461 -1.2461 1.0629 1.0629 2.8681 2.8681 4.0252 4.0252 5.4492 5.4492 5.6686 5.6686 6.7981 6.7981 6.9804 6.9804 8.5226 8.5226 9.2001 9.2002 9.3664 9.3664 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 k = 0.3333-0.1973 0.5889 ( 3179 PWs) bands (ev): -28.3191 -28.3191 -11.1761 -11.1761 -10.0743 -10.0743 -10.0146 -10.0146 -0.4629 -0.4629 0.3012 0.3012 2.9113 2.9113 3.6725 3.6725 5.1839 5.1839 5.5496 5.5496 5.9952 5.9952 7.9612 7.9612 8.5999 8.5999 8.8192 8.8192 9.4821 9.4821 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 k = 0.3333-0.1973 0.8412 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1805 -11.1805 -10.0665 -10.0665 -10.0363 -10.0363 -0.1860 -0.1860 0.6327 0.6327 2.3172 2.3172 3.9594 3.9594 4.0551 4.0551 5.1999 5.1999 5.8392 5.8392 7.8277 7.8277 8.9400 8.9400 9.2836 9.2836 10.2237 10.2237 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 k = 0.3333-0.1973 1.0936 ( 3175 PWs) bands (ev): -28.3181 -28.3181 -11.1811 -11.1811 -10.0606 -10.0606 -10.0444 -10.0444 -0.2499 -0.2499 0.9557 0.9557 2.1140 2.1140 3.6919 3.6919 4.0733 4.0733 5.3372 5.3372 5.6871 5.6871 7.7794 7.7794 9.0651 9.0651 9.2353 9.2353 10.2181 10.2181 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 k = 0.3333-0.1973-0.6730 ( 3168 PWs) bands (ev): -28.3188 -28.3188 -11.1780 -11.1780 -10.0736 -10.0736 -10.0210 -10.0210 -0.1514 -0.1514 0.1335 0.1335 2.7322 2.7322 3.7880 3.7880 4.9249 4.9249 5.1798 5.1798 6.0095 6.0095 7.8817 7.8817 8.7470 8.7470 9.3382 9.3382 9.6843 9.6843 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 k = 0.3333-0.1973-0.4206 ( 3189 PWs) bands (ev): -28.3199 -28.3199 -11.1712 -11.1712 -10.0697 -10.0697 -10.0064 -10.0064 -1.0255 -1.0255 0.7859 0.7859 2.9496 2.9496 3.8131 3.8131 5.4452 5.4452 5.7892 5.7892 6.5201 6.5201 7.3015 7.3015 8.5018 8.5018 8.8147 8.8147 9.2826 9.2826 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1973-0.1682 ( 3190 PWs) bands (ev): -28.3208 -28.3208 -11.1641 -11.1641 -10.0539 -10.0539 -10.0059 -10.0059 -1.5473 -1.5473 1.5554 1.5554 2.8813 2.8813 4.2802 4.2802 4.7910 4.7910 5.7623 5.7623 6.7309 6.7309 7.2366 7.2366 8.9411 8.9411 9.3053 9.3053 9.4679 9.4679 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 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1973 0.0841 ( 3183 PWs) bands (ev): -28.3210 -28.3210 -11.1628 -11.1628 -10.0495 -10.0495 -10.0075 -10.0075 -1.6238 -1.6238 1.6898 1.6898 3.0426 3.0426 4.0594 4.0594 4.6724 4.6724 5.9026 5.9026 6.5436 6.5436 7.5844 7.5844 8.7383 8.7383 9.2770 9.2770 9.4862 9.4862 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 k = 0.3333-0.0036 0.5047 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1729 -11.1729 -10.0619 -10.0619 -10.0210 -10.0210 -0.9467 -0.9467 1.0571 1.0571 2.5103 2.5103 4.2259 4.2259 4.3821 4.3821 5.9151 5.9151 6.1070 6.1070 8.0254 8.0254 8.5796 8.5796 9.1776 9.1776 9.8022 9.8023 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 k = 0.3333-0.0036 0.7571 ( 3169 PWs) bands (ev): -28.3177 -28.3177 -11.1833 -11.1833 -10.0669 -10.0669 -10.0430 -10.0430 0.0550 0.0550 0.6590 0.6590 2.3886 2.3886 3.3233 3.3233 4.3166 4.3166 4.7570 4.7570 5.6116 5.6116 7.7893 7.7893 8.9658 8.9658 9.3404 9.3404 10.2718 10.2718 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 k = 0.3333-0.0036 1.0095 ( 3167 PWs) bands (ev): -28.3169 -28.3169 -11.1873 -11.1873 -10.0650 -10.0650 -10.0551 -10.0551 0.3612 0.3612 1.2865 1.2865 1.7218 1.7218 2.6494 2.6494 4.2657 4.2657 5.0354 5.0354 5.1546 5.1546 7.3561 7.3561 9.1649 9.1649 9.5835 9.5835 10.1373 10.1373 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 k = 0.3333-0.0036-0.2524 ( 3185 PWs) bands (ev): -28.3214 -28.3214 -11.1613 -11.1613 -10.0524 -10.0524 -10.0001 -10.0001 -1.6027 -1.6027 1.2319 1.2319 2.9554 2.9554 4.8269 4.8269 5.0364 5.0364 6.2965 6.2965 6.5540 6.5540 7.3885 7.3885 8.5200 8.5200 9.2441 9.2441 9.5964 9.5964 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 k = 0.3333-0.0036-0.0000 ( 3181 PWs) bands (ev): -28.3222 -28.3222 -11.1562 -11.1562 -10.0476 -10.0476 -9.9913 -9.9913 -1.8281 -1.8281 1.1655 1.1655 3.9809 3.9809 4.3977 4.3977 5.1517 5.1517 6.1596 6.1596 7.0736 7.0736 7.4011 7.4011 7.5791 7.5791 8.8068 8.8068 10.0125 10.0125 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1901 0.6730 ( 3166 PWs) bands (ev): -28.3180 -28.3180 -11.1813 -11.1813 -10.0551 -10.0551 -10.0506 -10.0506 -0.2716 -0.2716 1.1100 1.1100 2.0055 2.0055 3.5866 3.5866 4.0869 4.0869 5.4945 5.4945 5.5283 5.5283 7.7546 7.7546 9.1319 9.1319 9.2254 9.2254 10.1298 10.1298 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 k = 0.3333 0.1901 0.9254 ( 3167 PWs) bands (ev): -28.3166 -28.3166 -11.1890 -11.1890 -10.0686 -10.0686 -10.0555 -10.0555 0.7228 0.7228 1.2663 1.2663 1.6544 1.6544 2.2227 2.2227 4.2200 4.2200 5.0013 5.0013 5.2263 5.2263 7.2190 7.2190 9.1050 9.1050 9.7671 9.7671 10.0210 10.0210 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 0.0655 0.0655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1901 1.1777 ( 3165 PWs) bands (ev): -28.3169 -28.3169 -11.1874 -11.1874 -10.0650 -10.0650 -10.0553 -10.0553 0.4754 0.4754 1.0867 1.0867 1.7247 1.7247 2.7852 2.7852 4.0689 4.0689 5.0943 5.0943 5.2867 5.2867 7.3892 7.3892 9.1103 9.1103 9.7322 9.7322 9.8502 9.8502 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 k = 0.3333 0.1901 1.4301 ( 3171 PWs) bands (ev): -28.3187 -28.3187 -11.1772 -11.1772 -10.0544 -10.0544 -10.0411 -10.0411 -0.6132 -0.6132 1.1249 1.1249 2.2156 2.2156 3.5141 3.5141 4.6200 4.6200 5.7082 5.7082 5.8104 5.8104 7.8882 7.8882 9.0042 9.0042 9.1130 9.1130 10.0825 10.0825 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 k = 0.3333 0.1901-0.3365 ( 3185 PWs) bands (ev): -28.3210 -28.3210 -11.1639 -11.1639 -10.0518 -10.0518 -10.0086 -10.0086 -1.3867 -1.3867 0.9377 0.9377 3.1201 3.1201 3.8184 3.8184 5.6884 5.6884 6.4502 6.4502 7.1300 7.1300 7.5677 7.5677 8.1952 8.1952 8.9524 8.9524 9.3543 9.3543 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 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1901-0.0841 ( 3193 PWs) bands (ev): -28.3224 -28.3224 -11.1554 -11.1554 -10.0496 -10.0496 -9.9867 -9.9867 -1.7469 -1.7469 0.6981 0.6981 4.4133 4.4133 4.6768 4.6768 5.5372 5.5372 5.8207 5.8207 6.9738 6.9738 7.6975 7.6975 7.9648 7.9648 8.6901 8.6901 10.0707 10.0707 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 k = 0.3333 0.1901 0.1682 ( 3192 PWs) bands (ev): -28.3221 -28.3221 -11.1573 -11.1573 -10.0501 -10.0501 -9.9915 -9.9915 -1.6744 -1.6744 0.7537 0.7537 3.9441 3.9441 4.3993 4.3993 5.8359 5.8359 6.1066 6.1066 7.3128 7.3128 7.3404 7.3404 7.8008 7.8008 9.1812 9.1812 9.6293 9.6293 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1901 0.4206 ( 3190 PWs) bands (ev): -28.3203 -28.3203 -11.1682 -11.1682 -10.0528 -10.0528 -10.0193 -10.0193 -1.1732 -1.1732 1.0328 1.0328 2.7734 2.7734 3.6158 3.6158 5.4641 5.4641 6.1796 6.1796 6.6719 6.6719 8.2091 8.2091 8.2274 8.2274 8.7875 8.7875 9.6391 9.6391 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 k = 0.3333-0.7783-0.1682 ( 3166 PWs) bands (ev): -28.3173 -28.3173 -11.1855 -11.1855 -10.0667 -10.0667 -10.0488 -10.0488 0.2843 0.2843 0.7703 0.7703 2.2004 2.2004 2.9770 2.9770 4.1434 4.1434 5.0216 5.0216 5.3379 5.3379 8.0094 8.0094 8.3131 8.3131 9.5444 9.5444 10.5777 10.5777 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 k = 0.3333-0.7783 0.0841 ( 3160 PWs) bands (ev): -28.3170 -28.3170 -11.1868 -11.1868 -10.0657 -10.0657 -10.0529 -10.0529 0.2317 0.2317 1.2339 1.2339 2.1163 2.1163 2.4595 2.4595 4.2817 4.2817 4.9625 4.9625 5.1963 5.1963 7.9320 7.9320 8.2708 8.2708 9.5752 9.5752 10.6623 10.6623 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 k = 0.3333-0.7783 0.3365 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1807 -11.1807 -10.0666 -10.0666 -10.0366 -10.0366 -0.0786 -0.0786 0.5254 0.5254 2.2032 2.2032 3.9145 3.9145 4.2111 4.2111 5.3730 5.3730 5.7409 5.7409 8.0004 8.0004 8.5950 8.5950 9.2012 9.2012 10.2630 10.2630 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 k = 0.3333-0.7783 0.5889 ( 3188 PWs) bands (ev): -28.3202 -28.3202 -11.1697 -11.1697 -10.0610 -10.0610 -10.0140 -10.0140 -0.9644 -0.9644 0.7423 0.7423 2.2716 2.2716 4.2766 4.2766 5.5967 5.5967 6.5587 6.5587 6.8804 6.8804 7.4876 7.4876 8.3610 8.3610 8.7616 8.7616 9.0277 9.0278 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 k = 0.3333-0.7783-1.1777 ( 3194 PWs) bands (ev): -28.3218 -28.3218 -11.1602 -11.1602 -10.0538 -10.0538 -9.9958 -9.9958 -1.4457 -1.4457 0.5359 0.5359 3.1832 3.1832 4.9400 4.9400 5.8886 5.8886 6.4262 6.4262 7.1292 7.1292 7.9504 7.9504 8.1768 8.1768 8.9557 8.9557 9.6800 9.6803 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 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7783-0.9254 ( 3194 PWs) bands (ev): -28.3220 -28.3220 -11.1586 -11.1586 -10.0524 -10.0524 -9.9927 -9.9927 -1.5145 -1.5145 0.4814 0.4814 3.6097 3.6097 4.6725 4.6725 5.9499 5.9499 6.5082 6.5082 7.3050 7.3050 7.5366 7.5366 8.0948 8.0948 9.1692 9.1692 9.5915 9.5915 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7783-0.6730 ( 3194 PWs) bands (ev): -28.3208 -28.3208 -11.1660 -11.1660 -10.0583 -10.0583 -10.0069 -10.0069 -1.1705 -1.1705 0.6948 0.6948 2.4845 2.4845 4.5430 4.5430 5.9007 5.9007 6.7474 6.7474 6.9541 6.9541 7.5352 7.5352 8.4043 8.4043 8.8082 8.8082 9.0005 9.0005 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 k = 0.3333-0.7783-0.4206 ( 3181 PWs) bands (ev): -28.3188 -28.3188 -11.1773 -11.1773 -10.0654 -10.0654 -10.0293 -10.0293 -0.4167 -0.4167 0.6391 0.6391 2.1739 2.1739 3.9381 3.9381 4.7838 4.7838 5.7146 5.7146 5.9986 5.9986 7.9554 7.9554 8.7207 8.7207 8.9301 8.9301 9.5390 9.5390 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 k = 0.3333-0.5846-0.0000 ( 3172 PWs) bands (ev): -28.3180 -28.3180 -11.1806 -11.1806 -10.0545 -10.0545 -10.0491 -10.0491 -0.5802 -0.5802 2.0155 2.0155 2.0206 2.0206 2.8662 2.8662 4.7926 4.7926 4.9067 4.9067 5.1033 5.1033 7.5847 7.5847 9.1549 9.1549 9.7875 9.7875 11.0795 11.0795 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 k = 0.3333-0.5846 0.2524 ( 3170 PWs) bands (ev): -28.3185 -28.3185 -11.1792 -11.1792 -10.0704 -10.0704 -10.0280 -10.0280 -0.3680 -0.3680 0.6104 0.6104 2.6711 2.6711 3.7085 3.7085 4.8047 4.8047 5.1697 5.1697 5.1848 5.1848 8.0724 8.0724 9.0890 9.0890 9.5006 9.5006 9.7831 9.7831 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 k = 0.3333-0.5846 0.5047 ( 3182 PWs) bands (ev): -28.3195 -28.3195 -11.1745 -11.1745 -10.0743 -10.0743 -10.0105 -10.0105 -0.4031 -0.4031 0.1905 0.1905 2.1304 2.1304 5.0252 5.0252 5.1283 5.1283 5.7830 5.7830 6.4973 6.4973 7.7071 7.7071 8.6614 8.6614 8.7720 8.7720 9.1040 9.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5846 0.7571 ( 3184 PWs) bands (ev): -28.3206 -28.3206 -11.1679 -11.1679 -10.0635 -10.0635 -10.0060 -10.0060 -1.0082 -1.0082 0.6062 0.6062 2.1591 2.1591 5.0193 5.0193 5.9395 5.9395 6.3588 6.3588 6.8450 6.8450 7.7711 7.7711 8.6214 8.6214 8.8109 8.8109 9.0260 9.0260 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 k = 0.3333-0.5846-1.0095 ( 3200 PWs) bands (ev): -28.3210 -28.3210 -11.1647 -11.1647 -10.0539 -10.0539 -10.0087 -10.0087 -1.2089 -1.2089 0.5784 0.5784 3.0962 3.0962 3.7102 3.7102 6.7323 6.7323 6.8236 6.8236 7.2066 7.2066 7.3493 7.3493 8.1485 8.1485 8.2299 8.2299 9.2953 9.2955 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 0.1485 0.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3910 0.1682 ( 3175 PWs) bands (ev): -28.3195 -28.3195 -11.1721 -11.1721 -10.0604 -10.0604 -10.0204 -10.0204 -1.1231 -1.1231 1.3775 1.3775 3.0072 3.0072 3.5831 3.5831 4.6617 4.6617 5.2984 5.2984 5.7004 5.7004 8.3153 8.3153 8.6763 8.6763 9.7301 9.7301 9.8887 9.8887 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 k = 0.3333-0.3910 0.4206 ( 3177 PWs) bands (ev): -28.3195 -28.3195 -11.1742 -11.1742 -10.0763 -10.0763 -10.0066 -10.0066 -0.6133 -0.6133 0.2906 0.2906 2.7987 2.7987 4.0408 4.0408 5.4701 5.4701 5.8452 5.8452 6.1558 6.1558 7.7057 7.7057 8.1111 8.1111 8.8356 8.8356 9.2755 9.2755 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 k = 0.3333-0.3910 0.6730 ( 3174 PWs) bands (ev): -28.3195 -28.3195 -11.1744 -11.1744 -10.0742 -10.0742 -10.0104 -10.0104 -0.4462 -0.4462 0.2236 0.2236 2.2096 2.2096 4.7254 4.7254 5.1491 5.1491 6.0837 6.0837 6.4582 6.4582 7.7270 7.7270 8.2339 8.2339 8.8379 8.8379 9.0407 9.0407 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 k = 0.3333-0.3910 0.9254 ( 3179 PWs) bands (ev): -28.3195 -28.3195 -11.1733 -11.1733 -10.0576 -10.0576 -10.0275 -10.0275 -0.7800 -0.7800 0.8496 0.8496 2.3388 2.3388 3.6038 3.6038 5.4504 5.4504 6.1496 6.1496 6.2788 6.2788 7.8523 7.8523 8.5965 8.5965 8.7616 8.7616 9.2804 9.2804 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 k = 0.3333-0.3910-0.8412 ( 3181 PWs) bands (ev): -28.3195 -28.3195 -11.1736 -11.1736 -10.0635 -10.0635 -10.0216 -10.0216 -0.7129 -0.7129 0.7235 0.7235 2.1766 2.1766 4.0649 4.0649 5.2413 5.2413 6.2305 6.2305 6.2831 6.2831 7.8470 7.8470 8.5675 8.5675 8.8629 8.8629 9.0261 9.0261 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 k = 0.3333-0.3910-0.5889 ( 3181 PWs) bands (ev): -28.3195 -28.3195 -11.1746 -11.1746 -10.0771 -10.0771 -10.0071 -10.0071 -0.2542 -0.2542 -0.0638 -0.0638 2.3691 2.3691 4.4810 4.4810 5.5983 5.5983 5.8966 5.8966 6.5586 6.5586 7.6077 7.6077 8.0449 8.0449 8.6429 8.6429 8.9293 8.9293 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 k = 0.3333-0.3910-0.3365 ( 3190 PWs) bands (ev): -28.3195 -28.3195 -11.1736 -11.1736 -10.0726 -10.0726 -10.0095 -10.0095 -0.8274 -0.8274 0.6173 0.6173 2.9910 2.9910 3.8623 3.8623 5.2309 5.2309 5.5588 5.5588 5.9390 5.9390 7.9509 7.9509 8.4839 8.4839 8.9045 8.9045 9.5857 9.5857 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 k = 0.3333-0.3910-0.0841 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1716 -11.1716 -10.0537 -10.0537 -10.0266 -10.0266 -1.1987 -1.1987 1.7829 1.7829 2.7456 2.7456 3.4864 3.4864 4.5701 4.5701 5.3438 5.3438 5.5780 5.5780 8.1623 8.1623 9.1066 9.1066 9.7904 9.7904 10.0498 10.0498 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 k =-0.5000 0.2959-0.5047 ( 3186 PWs) bands (ev): -28.3195 -28.3195 -11.1746 -11.1746 -10.0778 -10.0778 -10.0057 -10.0057 -0.2792 -0.2792 -0.1122 -0.1122 2.9722 2.9722 3.5254 3.5254 5.8116 5.8116 6.5903 6.5903 6.6456 6.6456 7.1710 7.1710 7.9649 7.9649 8.2231 8.2231 8.5225 8.5225 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 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2959-0.2524 ( 3182 PWs) bands (ev): -28.3195 -28.3195 -11.1734 -11.1734 -10.0683 -10.0683 -10.0148 -10.0148 -0.8276 -0.8276 0.7426 0.7426 2.5991 2.5991 4.1257 4.1257 4.7329 4.7329 6.0640 6.0640 6.2384 6.2384 7.7708 7.7708 8.4623 8.4623 8.8527 8.8527 9.6791 9.6791 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 k =-0.5000 0.2959 0.0000 ( 3180 PWs) bands (ev): -28.3195 -28.3195 -11.1723 -11.1723 -10.0526 -10.0526 -10.0301 -10.0301 -1.0430 -1.0430 1.3956 1.3956 2.4854 2.4854 3.6803 3.6803 4.6544 4.6544 5.7230 5.7230 6.0101 6.0101 8.2934 8.2934 8.8280 8.8280 9.1089 9.1089 9.9912 9.9913 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 k =-0.5000 0.4896-0.3365 ( 3168 PWs) bands (ev): -28.3188 -28.3188 -11.1780 -11.1780 -10.0736 -10.0736 -10.0209 -10.0209 -0.1514 -0.1514 0.1336 0.1336 2.7320 2.7320 3.7881 3.7881 4.9250 4.9250 5.1797 5.1797 6.0097 6.0097 7.8813 7.8813 8.7467 8.7467 9.3381 9.3381 9.6843 9.6843 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 k =-0.5000 0.4896-0.0841 ( 3169 PWs) bands (ev): -28.3181 -28.3181 -11.1807 -11.1807 -10.0600 -10.0600 -10.0437 -10.0437 -0.4687 -0.4687 1.3183 1.3183 2.2911 2.2911 3.3425 3.3425 4.3462 4.3462 5.0429 5.0429 5.3882 5.3882 8.1172 8.1172 8.4730 8.4730 9.9959 9.9959 10.3247 10.3247 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 k =-0.5000 0.4896 0.1682 ( 3166 PWs) bands (ev): -28.3182 -28.3182 -11.1802 -11.1802 -10.0659 -10.0659 -10.0358 -10.0358 -0.3994 -0.3994 0.8952 0.8952 2.6136 2.6136 3.4381 3.4381 4.4505 4.4505 4.9350 4.9350 5.5792 5.5792 8.0817 8.0817 8.6098 8.6098 9.7711 9.7711 10.2126 10.2126 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 k =-0.5000 0.4896 0.4206 ( 3179 PWs) bands (ev): -28.3191 -28.3191 -11.1763 -11.1763 -10.0747 -10.0747 -10.0149 -10.0149 -0.2638 -0.2638 0.1004 0.1004 2.5938 2.5938 4.0134 4.0134 5.0416 5.0416 5.7424 5.7424 6.2538 6.2538 7.7353 7.7353 8.5055 8.5055 8.9406 8.9406 9.3186 9.3186 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 k =-0.5000 0.4896-1.3460 ( 3202 PWs) bands (ev): -28.3203 -28.3203 -11.1695 -11.1695 -10.0671 -10.0671 -10.0056 -10.0056 -1.0092 -1.0092 0.7315 0.7315 2.2458 2.2458 4.8254 4.8254 5.3456 5.3456 6.5995 6.5995 6.8637 6.8637 7.3590 7.3590 7.9975 7.9975 8.7979 8.7980 8.8378 8.8378 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 k =-0.5000 0.4896-1.0936 ( 3190 PWs) bands (ev): -28.3210 -28.3210 -11.1643 -11.1643 -10.0534 -10.0534 -10.0079 -10.0079 -1.3630 -1.3630 0.9374 0.9374 2.8961 2.8961 4.0954 4.0954 5.5934 5.5934 6.5070 6.5070 7.1707 7.1707 7.3228 7.3228 8.4465 8.4465 8.9378 8.9378 9.2162 9.2162 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 0.7099 0.7099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4896-0.8412 ( 3185 PWs) bands (ev): -28.3208 -28.3208 -11.1655 -11.1655 -10.0572 -10.0572 -10.0066 -10.0066 -1.2917 -1.2917 0.9247 0.9247 2.5684 2.5684 4.5819 4.5819 5.3750 5.3750 6.6149 6.6149 6.9533 6.9533 7.2894 7.2894 8.5784 8.5784 8.9114 8.9114 9.2288 9.2288 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4896-0.5889 ( 3192 PWs) bands (ev): -28.3199 -28.3199 -11.1719 -11.1719 -10.0712 -10.0712 -10.0071 -10.0071 -0.7998 -0.7998 0.5307 0.5307 2.2942 2.2942 4.5414 4.5414 5.3325 5.3325 6.6366 6.6366 6.9217 6.9217 7.1804 7.1804 7.9115 7.9115 8.6419 8.6419 8.8503 8.8503 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 0.5443 0.5443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6833-0.1682 ( 3166 PWs) bands (ev): -28.3173 -28.3173 -11.1855 -11.1855 -10.0667 -10.0667 -10.0488 -10.0488 0.2843 0.2843 0.7703 0.7703 2.2004 2.2004 2.9770 2.9770 4.1434 4.1434 5.0216 5.0216 5.3379 5.3379 8.0094 8.0094 8.3131 8.3131 9.5444 9.5444 10.5777 10.5777 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 k =-0.5000 0.6833 0.0841 ( 3160 PWs) bands (ev): -28.3170 -28.3170 -11.1868 -11.1868 -10.0657 -10.0657 -10.0529 -10.0529 0.2317 0.2317 1.2339 1.2339 2.1163 2.1163 2.4595 2.4595 4.2817 4.2817 4.9625 4.9625 5.1963 5.1963 7.9320 7.9320 8.2708 8.2708 9.5752 9.5752 10.6623 10.6623 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 k =-0.5000 0.6833 0.3365 ( 3175 PWs) bands (ev): -28.3182 -28.3182 -11.1807 -11.1807 -10.0666 -10.0666 -10.0366 -10.0366 -0.0786 -0.0786 0.5254 0.5254 2.2032 2.2032 3.9145 3.9145 4.2111 4.2111 5.3730 5.3730 5.7409 5.7409 8.0004 8.0004 8.5950 8.5950 9.2012 9.2012 10.2630 10.2630 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 k =-0.5000 0.6833 0.5889 ( 3188 PWs) bands (ev): -28.3202 -28.3202 -11.1697 -11.1697 -10.0610 -10.0610 -10.0140 -10.0140 -0.9644 -0.9644 0.7423 0.7423 2.2716 2.2716 4.2766 4.2766 5.5967 5.5967 6.5587 6.5587 6.8804 6.8804 7.4876 7.4876 8.3610 8.3610 8.7616 8.7616 9.0277 9.0278 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 k =-0.5000 0.6833-1.1777 ( 3194 PWs) bands (ev): -28.3218 -28.3218 -11.1602 -11.1602 -10.0538 -10.0538 -9.9958 -9.9958 -1.4457 -1.4457 0.5359 0.5359 3.1832 3.1832 4.9400 4.9400 5.8886 5.8886 6.4262 6.4262 7.1292 7.1292 7.9504 7.9504 8.1768 8.1768 8.9557 8.9557 9.6797 9.6801 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 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6833-0.9254 ( 3194 PWs) bands (ev): -28.3220 -28.3220 -11.1586 -11.1586 -10.0524 -10.0524 -9.9927 -9.9927 -1.5145 -1.5145 0.4814 0.4814 3.6097 3.6097 4.6725 4.6725 5.9499 5.9499 6.5082 6.5082 7.3049 7.3050 7.5366 7.5366 8.0948 8.0948 9.1692 9.1692 9.5915 9.5916 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6833-0.6730 ( 3194 PWs) bands (ev): -28.3208 -28.3208 -11.1660 -11.1660 -10.0583 -10.0583 -10.0069 -10.0069 -1.1705 -1.1705 0.6948 0.6948 2.4845 2.4845 4.5430 4.5430 5.9007 5.9007 6.7474 6.7474 6.9541 6.9541 7.5352 7.5352 8.4043 8.4043 8.8082 8.8082 9.0005 9.0005 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 k =-0.5000 0.6833-0.4206 ( 3181 PWs) bands (ev): -28.3188 -28.3188 -11.1773 -11.1773 -10.0654 -10.0654 -10.0293 -10.0293 -0.4167 -0.4167 0.6391 0.6391 2.1739 2.1739 3.9381 3.9381 4.7838 4.7838 5.7146 5.7146 5.9986 5.9986 7.9554 7.9554 8.7207 8.7207 8.9301 8.9301 9.5390 9.5390 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 k =-0.5000-0.2851-1.0095 ( 3144 PWs) bands (ev): -28.3165 -28.3165 -11.1896 -11.1896 -10.0699 -10.0699 -10.0554 -10.0554 0.7504 0.7504 1.6146 1.6146 1.6362 1.6362 1.8437 1.8437 4.1031 4.1031 4.8742 4.8742 5.3483 5.3483 7.8996 7.8996 8.6807 8.6807 8.7075 8.7075 10.9217 10.9217 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 k =-0.5000-0.2851-0.7571 ( 3158 PWs) bands (ev): -28.3174 -28.3174 -11.1849 -11.1849 -10.0590 -10.0590 -10.0555 -10.0555 0.2733 0.2733 0.8365 0.8365 1.8425 1.8425 3.5908 3.5908 3.6030 3.6030 5.3349 5.3349 5.5583 5.5583 7.8189 7.8189 8.6715 8.6715 9.0319 9.0319 10.9920 10.9923 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 k =-0.5000-0.2851-0.5047 ( 3172 PWs) bands (ev): -28.3195 -28.3195 -11.1733 -11.1733 -10.0549 -10.0549 -10.0306 -10.0306 -0.7553 -0.7553 0.8064 0.8064 2.4590 2.4590 3.3384 3.3384 5.7845 5.7845 6.1839 6.1839 6.2050 6.2050 7.8434 7.8434 8.4643 8.4643 8.5785 8.5785 9.4492 9.4492 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 k =-0.5000-0.2851-0.2524 ( 3196 PWs) bands (ev): -28.3216 -28.3216 -11.1611 -11.1611 -10.0532 -10.0532 -9.9992 -9.9992 -1.3669 -1.3669 0.4543 0.4543 3.4809 3.4809 4.0189 4.0189 6.6954 6.6954 6.8507 6.8507 7.2007 7.2007 7.6603 7.6603 7.7410 7.7410 8.7313 8.7313 9.3066 9.3066 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 0.2114 0.2114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2851-2.0190 ( 3214 PWs) bands (ev): -28.3225 -28.3225 -11.1559 -11.1559 -10.0521 -10.0521 -9.9853 -9.9853 -1.5693 -1.5693 0.2636 0.2636 4.8020 4.8020 4.8141 4.8141 5.0016 5.0016 6.6076 6.6076 6.9046 6.9046 8.2090 8.2090 8.2253 8.2253 9.1354 9.1354 9.2541 9.2541 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 the Fermi energy is 7.1828 ev ! total energy = -90.44619513 Ry Harris-Foulkes estimate = -90.44619513 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.66676497 Ry hartree contribution = 13.63018536 Ry xc contribution = -28.63922519 Ry ewald contribution = -63.77028894 Ry smearing contrib. (-TS) = -0.00010138 Ry convergence has been achieved in 7 iterations Writing output data file SrAl4.save init_run : 5.07s CPU 5.23s WALL ( 1 calls) electrons : 100.00s CPU 101.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 4.93s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 82.92s CPU 84.32s WALL ( 8 calls) sum_band : 16.43s CPU 16.62s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.62s CPU 0.64s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 2244 calls) cegterg : 78.34s CPU 79.23s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 5.47s CPU 5.30s WALL ( 1056 calls) addusdens : 0.32s CPU 0.33s WALL ( 8 calls) Called by *egterg: h_psi : 61.54s CPU 62.51s WALL ( 5079 calls) s_psi : 2.92s CPU 2.90s WALL ( 5079 calls) g_psi : 0.06s CPU 0.07s WALL ( 3891 calls) cdiaghg : 14.53s CPU 14.47s WALL ( 4815 calls) cegterg:over : 1.06s CPU 1.18s WALL ( 3891 calls) cegterg:upda : 1.00s CPU 1.02s WALL ( 3891 calls) cegterg:last : 0.35s CPU 0.34s WALL ( 1056 calls) cdiaghg:chol : 0.96s CPU 0.86s WALL ( 4815 calls) cdiaghg:inve : 0.17s CPU 0.24s WALL ( 4815 calls) cdiaghg:para : 0.92s CPU 0.96s WALL ( 9630 calls) Called by h_psi: h_psi:vloc : 55.17s CPU 56.22s WALL ( 5079 calls) h_psi:vnl : 6.33s CPU 6.23s WALL ( 5079 calls) add_vuspsi : 3.40s CPU 3.33s WALL ( 5079 calls) General routines calbec : 3.65s CPU 3.70s WALL ( 6135 calls) fft : 0.11s CPU 0.09s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 60.73s CPU 62.17s WALL ( 442404 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 20.80s CPU 21.73s WALL ( 442710 calls) PWSCF : 1m49.92s CPU 1m54.38s WALL This run was terminated on: 18:35:14 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=