Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:25: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 22 7 427 427 73 Max 23 23 8 432 432 76 Sum 823 823 253 15473 15473 2685 bravais-lattice index = 14 lattice parameter (alat) = 5.3681 a.u. unit-cell volume = 109.3804 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.368069 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 146 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.1049728 -0.0371135), wk = 0.0045079 k( 8) = ( 0.0000000 0.1049728 0.0742270), wk = 0.0045079 k( 9) = ( 0.0000000 0.1049728 0.1855674), wk = 0.0045079 k( 10) = ( 0.0000000 0.1049728 0.2969078), wk = 0.0045079 k( 11) = ( 0.0000000 0.1049728 0.4082483), wk = 0.0045079 k( 12) = ( 0.0000000 0.1049728 0.5195887), wk = 0.0045079 k( 13) = ( 0.0000000 0.1049728 -0.5938157), wk = 0.0045079 k( 14) = ( 0.0000000 0.1049728 -0.4824753), wk = 0.0045079 k( 15) = ( 0.0000000 0.1049728 -0.3711348), wk = 0.0045079 k( 16) = ( 0.0000000 0.1049728 -0.2597944), wk = 0.0045079 k( 17) = ( 0.0000000 0.1049728 -0.1484539), wk = 0.0045079 k( 18) = ( 0.0000000 0.2099456 -0.0742270), wk = 0.0045079 k( 19) = ( 0.0000000 0.2099456 0.0371135), wk = 0.0045079 k( 20) = ( 0.0000000 0.2099456 0.1484539), wk = 0.0045079 k( 21) = ( 0.0000000 0.2099456 0.2597944), wk = 0.0045079 k( 22) = ( 0.0000000 0.2099456 0.3711348), wk = 0.0045079 k( 23) = ( 0.0000000 0.2099456 0.4824753), wk = 0.0045079 k( 24) = ( 0.0000000 0.2099456 -0.6309292), wk = 0.0045079 k( 25) = ( 0.0000000 0.2099456 -0.5195887), wk = 0.0045079 k( 26) = ( 0.0000000 0.2099456 -0.4082483), wk = 0.0045079 k( 27) = ( 0.0000000 0.2099456 -0.2969078), wk = 0.0045079 k( 28) = ( 0.0000000 0.2099456 -0.1855674), wk = 0.0045079 k( 29) = ( 0.0000000 0.3149183 -0.1113404), wk = 0.0045079 k( 30) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0045079 k( 31) = ( 0.0000000 0.3149183 0.1113404), wk = 0.0045079 k( 32) = ( 0.0000000 0.3149183 0.2226809), wk = 0.0045079 k( 33) = ( 0.0000000 0.3149183 0.3340213), wk = 0.0045079 k( 34) = ( 0.0000000 0.3149183 0.4453618), wk = 0.0045079 k( 35) = ( 0.0000000 0.3149183 -0.6680427), wk = 0.0045079 k( 36) = ( 0.0000000 0.3149183 -0.5567022), wk = 0.0045079 k( 37) = ( 0.0000000 0.3149183 -0.4453618), wk = 0.0045079 k( 38) = ( 0.0000000 0.3149183 -0.3340213), wk = 0.0045079 k( 39) = ( 0.0000000 0.3149183 -0.2226809), wk = 0.0045079 k( 40) = ( 0.0000000 0.4198911 -0.1484539), wk = 0.0045079 k( 41) = ( 0.0000000 0.4198911 -0.0371135), wk = 0.0045079 k( 42) = ( 0.0000000 0.4198911 0.0742270), wk = 0.0045079 k( 43) = ( 0.0000000 0.4198911 0.1855674), wk = 0.0045079 k( 44) = ( 0.0000000 0.4198911 0.2969078), wk = 0.0045079 k( 45) = ( 0.0000000 0.4198911 0.4082483), wk = 0.0045079 k( 46) = ( 0.0000000 0.4198911 -0.7051561), wk = 0.0045079 k( 47) = ( 0.0000000 0.4198911 -0.5938157), wk = 0.0045079 k( 48) = ( 0.0000000 0.4198911 -0.4824753), wk = 0.0045079 k( 49) = ( 0.0000000 0.4198911 -0.3711348), wk = 0.0045079 k( 50) = ( 0.0000000 0.4198911 -0.2597944), wk = 0.0045079 k( 51) = ( 0.0000000 0.5248639 -0.1855674), wk = 0.0045079 k( 52) = ( 0.0000000 0.5248639 -0.0742270), wk = 0.0045079 k( 53) = ( 0.0000000 0.5248639 0.0371135), wk = 0.0045079 k( 54) = ( 0.0000000 0.5248639 0.1484539), wk = 0.0045079 k( 55) = ( 0.0000000 0.5248639 0.2597944), wk = 0.0045079 k( 56) = ( 0.0000000 0.5248639 0.3711348), wk = 0.0045079 k( 57) = ( 0.0000000 0.5248639 -0.7422696), wk = 0.0045079 k( 58) = ( 0.0000000 0.5248639 -0.6309292), wk = 0.0045079 k( 59) = ( 0.0000000 0.5248639 -0.5195887), wk = 0.0045079 k( 60) = ( 0.0000000 0.5248639 -0.4082483), wk = 0.0045079 k( 61) = ( 0.0000000 0.5248639 -0.2969078), wk = 0.0045079 k( 62) = ( 0.0909091 0.1574592 -0.1113404), wk = 0.0090158 k( 63) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0045079 k( 64) = ( 0.0909091 0.1574592 0.2226809), wk = 0.0090158 k( 65) = ( 0.0909091 0.1574592 0.3340213), wk = 0.0090158 k( 66) = ( 0.0909091 0.1574592 0.4453618), wk = 0.0090158 k( 67) = ( 0.0909091 0.1574592 -0.6680427), wk = 0.0090158 k( 68) = ( 0.0909091 0.2624319 -0.1484539), wk = 0.0090158 k( 69) = ( 0.0909091 0.2624319 -0.0371135), wk = 0.0090158 k( 70) = ( 0.0909091 0.2624319 0.0742270), wk = 0.0090158 k( 71) = ( 0.0909091 0.2624319 0.1855674), wk = 0.0090158 k( 72) = ( 0.0909091 0.2624319 0.2969078), wk = 0.0090158 k( 73) = ( 0.0909091 0.2624319 0.4082483), wk = 0.0090158 k( 74) = ( 0.0909091 0.2624319 -0.7051561), wk = 0.0090158 k( 75) = ( 0.0909091 0.2624319 -0.5938157), wk = 0.0090158 k( 76) = ( 0.0909091 0.2624319 -0.4824753), wk = 0.0090158 k( 77) = ( 0.0909091 0.2624319 -0.3711348), wk = 0.0090158 k( 78) = ( 0.0909091 0.2624319 -0.2597944), wk = 0.0090158 k( 79) = ( 0.0909091 0.3674047 -0.1855674), wk = 0.0090158 k( 80) = ( 0.0909091 0.3674047 -0.0742270), wk = 0.0090158 k( 81) = ( 0.0909091 0.3674047 0.0371135), wk = 0.0090158 k( 82) = ( 0.0909091 0.3674047 0.1484539), wk = 0.0090158 k( 83) = ( 0.0909091 0.3674047 0.2597944), wk = 0.0090158 k( 84) = ( 0.0909091 0.3674047 0.3711348), wk = 0.0090158 k( 85) = ( 0.0909091 0.3674047 -0.7422696), wk = 0.0090158 k( 86) = ( 0.0909091 0.3674047 -0.6309292), wk = 0.0090158 k( 87) = ( 0.0909091 0.3674047 -0.5195887), wk = 0.0090158 k( 88) = ( 0.0909091 0.3674047 -0.4082483), wk = 0.0090158 k( 89) = ( 0.0909091 0.3674047 -0.2969078), wk = 0.0090158 k( 90) = ( 0.0909091 0.4723775 -0.2226809), wk = 0.0090158 k( 91) = ( 0.0909091 0.4723775 -0.1113404), wk = 0.0090158 k( 92) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0090158 k( 93) = ( 0.0909091 0.4723775 0.1113404), wk = 0.0090158 k( 94) = ( 0.0909091 0.4723775 0.2226809), wk = 0.0090158 k( 95) = ( 0.0909091 0.4723775 0.3340213), wk = 0.0090158 k( 96) = ( 0.0909091 0.4723775 -0.7793831), wk = 0.0090158 k( 97) = ( 0.0909091 0.4723775 -0.6680427), wk = 0.0090158 k( 98) = ( 0.0909091 0.4723775 -0.5567022), wk = 0.0090158 k( 99) = ( 0.0909091 0.4723775 -0.4453618), wk = 0.0090158 k( 100) = ( 0.0909091 0.4723775 -0.3340213), wk = 0.0090158 k( 101) = ( 0.0909091 -0.5773503 0.1484539), wk = 0.0090158 k( 102) = ( 0.0909091 -0.5773503 0.3711348), wk = 0.0090158 k( 103) = ( 0.0909091 -0.5773503 0.4824753), wk = 0.0090158 k( 104) = ( 0.0909091 -0.5773503 0.5938157), wk = 0.0090158 k( 105) = ( 0.0909091 -0.5773503 0.7051561), wk = 0.0090158 k( 106) = ( 0.0909091 -0.5773503 -0.4082483), wk = 0.0045079 k( 107) = ( 0.1818182 0.3149183 -0.2226809), wk = 0.0090158 k( 108) = ( 0.1818182 0.3149183 -0.1113404), wk = 0.0090158 k( 109) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0045079 k( 110) = ( 0.1818182 0.3149183 0.3340213), wk = 0.0090158 k( 111) = ( 0.1818182 0.3149183 -0.7793831), wk = 0.0090158 k( 112) = ( 0.1818182 0.3149183 -0.6680427), wk = 0.0090158 k( 113) = ( 0.1818182 0.4198911 -0.2597944), wk = 0.0090158 k( 114) = ( 0.1818182 0.4198911 -0.1484539), wk = 0.0090158 k( 115) = ( 0.1818182 0.4198911 -0.0371135), wk = 0.0090158 k( 116) = ( 0.1818182 0.4198911 0.0742270), wk = 0.0090158 k( 117) = ( 0.1818182 0.4198911 0.1855674), wk = 0.0090158 k( 118) = ( 0.1818182 0.4198911 0.2969078), wk = 0.0090158 k( 119) = ( 0.1818182 0.4198911 -0.8164966), wk = 0.0090158 k( 120) = ( 0.1818182 0.4198911 -0.7051561), wk = 0.0090158 k( 121) = ( 0.1818182 0.4198911 -0.5938157), wk = 0.0090158 k( 122) = ( 0.1818182 0.4198911 -0.4824753), wk = 0.0090158 k( 123) = ( 0.1818182 0.4198911 -0.3711348), wk = 0.0090158 k( 124) = ( 0.1818182 -0.6298367 0.1113404), wk = 0.0090158 k( 125) = ( 0.1818182 -0.6298367 0.2226809), wk = 0.0090158 k( 126) = ( 0.1818182 -0.6298367 0.3340213), wk = 0.0090158 k( 127) = ( 0.1818182 -0.6298367 0.4453618), wk = 0.0090158 k( 128) = ( 0.1818182 -0.6298367 0.5567022), wk = 0.0090158 k( 129) = ( 0.1818182 -0.6298367 0.6680427), wk = 0.0090158 k( 130) = ( 0.1818182 -0.6298367 -0.4453618), wk = 0.0090158 k( 131) = ( 0.1818182 -0.6298367 -0.3340213), wk = 0.0090158 k( 132) = ( 0.1818182 -0.6298367 -0.2226809), wk = 0.0090158 k( 133) = ( 0.1818182 -0.6298367 -0.1113404), wk = 0.0090158 k( 134) = ( 0.1818182 -0.6298367 0.0000000), wk = 0.0090158 k( 135) = ( 0.2727273 -0.6823230 0.0742270), wk = 0.0090158 k( 136) = ( 0.2727273 -0.6823230 0.1855674), wk = 0.0090158 k( 137) = ( 0.2727273 -0.6823230 0.2969078), wk = 0.0090158 k( 138) = ( 0.2727273 -0.6823230 0.4082483), wk = 0.0045079 k( 139) = ( 0.2727273 -0.6823230 -0.3711348), wk = 0.0090158 k( 140) = ( 0.2727273 -0.6823230 -0.2597944), wk = 0.0090158 k( 141) = ( 0.2727273 -0.5773503 0.0371135), wk = 0.0090158 k( 142) = ( 0.2727273 -0.5773503 0.1484539), wk = 0.0090158 k( 143) = ( 0.2727273 -0.5773503 0.4824753), wk = 0.0090158 k( 144) = ( 0.2727273 -0.5773503 0.5938157), wk = 0.0090158 k( 145) = ( 0.2727273 -0.5773503 -0.5195887), wk = 0.0090158 k( 146) = ( 0.2727273 -0.5773503 -0.4082483), wk = 0.0045079 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0045079 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0045079 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0045079 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0045079 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0045079 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0045079 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0045079 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0045079 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0045079 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0045079 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0045079 k( 18) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0045079 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0045079 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0045079 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0045079 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0045079 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0045079 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0045079 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0045079 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0045079 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0045079 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0045079 k( 29) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0045079 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0045079 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0045079 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0045079 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0045079 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0045079 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0045079 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0045079 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0045079 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0045079 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0045079 k( 40) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0045079 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0045079 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0045079 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0045079 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0045079 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0045079 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0045079 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0045079 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0045079 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0045079 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0045079 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0045079 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0045079 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0045079 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0045079 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0045079 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0045079 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0045079 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0045079 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0045079 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0045079 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0045079 k( 62) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0090158 k( 63) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0045079 k( 64) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0090158 k( 65) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0090158 k( 66) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0090158 k( 67) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0090158 k( 68) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0090158 k( 69) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0090158 k( 70) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0090158 k( 71) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0090158 k( 72) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0090158 k( 73) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0090158 k( 74) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0090158 k( 75) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0090158 k( 76) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0090158 k( 77) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0090158 k( 78) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0090158 k( 79) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0090158 k( 80) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0090158 k( 81) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0090158 k( 82) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0090158 k( 83) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0090158 k( 84) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0090158 k( 85) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0090158 k( 86) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0090158 k( 87) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0090158 k( 88) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0090158 k( 89) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0090158 k( 90) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0090158 k( 91) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0090158 k( 92) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0090158 k( 93) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0090158 k( 94) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0090158 k( 95) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0090158 k( 96) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0090158 k( 97) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0090158 k( 98) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0090158 k( 99) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0090158 k( 100) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0090158 k( 101) = ( 0.0909091 -0.4545455 -0.0000000), wk = 0.0090158 k( 102) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0090158 k( 103) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0090158 k( 104) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0090158 k( 105) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0090158 k( 106) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0045079 k( 107) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0090158 k( 108) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0090158 k( 109) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0045079 k( 110) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0090158 k( 111) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0090158 k( 112) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0090158 k( 113) = ( 0.1818182 0.4545455 -0.0000000), wk = 0.0090158 k( 114) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0090158 k( 115) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0090158 k( 116) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0090158 k( 117) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0090158 k( 118) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0090158 k( 119) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0090158 k( 120) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0090158 k( 121) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0090158 k( 122) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0090158 k( 123) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0090158 k( 124) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0090158 k( 125) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0090158 k( 126) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0090158 k( 127) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0090158 k( 128) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0090158 k( 129) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0090158 k( 130) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0090158 k( 131) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0090158 k( 132) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0090158 k( 133) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0090158 k( 134) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0090158 k( 135) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0090158 k( 136) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0090158 k( 137) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0090158 k( 138) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0045079 k( 139) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0090158 k( 140) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0090158 k( 141) = ( 0.2727273 -0.3636364 -0.0000000), wk = 0.0090158 k( 142) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0090158 k( 143) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0090158 k( 144) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0090158 k( 145) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0090158 k( 146) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0045079 Dense grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 114, 18) NL pseudopotentials 0.02 Mb ( 57, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 432) G-vector shells 0.00 Mb ( 160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 114, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.99539, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 4.4 secs total energy = -63.79458166 Ry Harris-Foulkes estimate = -63.87897458 Ry estimated scf accuracy < 0.12217109 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -63.82478864 Ry Harris-Foulkes estimate = -63.87210822 Ry estimated scf accuracy < 0.09411910 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -63.84469453 Ry Harris-Foulkes estimate = -63.84462476 Ry estimated scf accuracy < 0.00070204 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -63.84489443 Ry Harris-Foulkes estimate = -63.84489716 Ry estimated scf accuracy < 0.00000778 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 1.8 total cpu time spent up to now is 14.0 secs total energy = -63.84489598 Ry Harris-Foulkes estimate = -63.84489510 Ry estimated scf accuracy < 0.00000045 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -39.9576 -39.9576 -19.0804 -19.0804 0.8573 0.8573 0.9215 0.9215 0.9215 0.9215 10.0437 10.0437 24.9486 24.9486 24.9562 24.9562 24.9564 24.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1931 PWs) bands (ev): -39.9528 -39.9528 -19.0480 -19.0480 0.6535 0.6535 0.8637 0.8637 0.9021 0.9021 10.2892 10.2892 22.5414 22.5414 23.8412 23.8412 23.8449 23.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 1931 PWs) bands (ev): -39.9399 -39.9399 -18.9595 -18.9595 0.0550 0.0550 0.8097 0.8097 0.8511 0.8511 10.8651 10.8651 20.1844 20.1844 22.4680 22.4681 22.4709 22.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1934 PWs) bands (ev): -39.9230 -39.9230 -18.8393 -18.8393 -0.6557 -0.6557 0.7447 0.7447 0.7864 0.7864 11.4241 11.4241 18.6191 18.6191 21.2587 21.2587 21.2606 21.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1922 PWs) bands (ev): -39.9075 -39.9075 -18.7243 -18.7243 -1.2560 -1.2560 0.6872 0.6872 0.7288 0.7288 11.6974 11.6974 17.9022 17.9022 20.3847 20.3847 20.3858 20.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1925 PWs) bands (ev): -39.8982 -39.8982 -18.6537 -18.6537 -1.5951 -1.5951 0.6538 0.6538 0.6954 0.6954 11.7329 11.7329 17.7351 17.7351 19.9303 19.9303 19.9310 19.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0371 ( 1931 PWs) bands (ev): -39.9528 -39.9528 -19.0480 -19.0480 0.6535 0.6535 0.8637 0.8637 0.9021 0.9021 10.2892 10.2892 22.5414 22.5414 23.8412 23.8412 23.8449 23.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.0742 ( 1925 PWs) bands (ev): -39.9512 -39.9512 -19.0366 -19.0366 0.6746 0.6746 0.8032 0.8032 0.8383 0.8383 10.3864 10.3864 23.2729 23.2729 23.2780 23.2780 23.4512 23.4512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.1856 ( 1931 PWs) bands (ev): -39.9411 -39.9411 -18.9649 -18.9649 0.2169 0.2169 0.7232 0.7232 0.7907 0.7907 10.8949 10.8949 20.7988 20.7988 22.4309 22.4309 22.5968 22.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.2969 ( 1938 PWs) bands (ev): -39.9257 -39.9257 -18.8524 -18.8524 -0.4514 -0.4514 0.6405 0.6405 0.7209 0.7209 11.5265 11.5265 18.9270 18.9270 21.4136 21.4136 21.5008 21.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.4082 ( 1938 PWs) bands (ev): -39.9098 -39.9098 -18.7325 -18.7325 -1.0765 -1.0765 0.5803 0.5803 0.6245 0.6245 11.9568 11.9568 17.8900 17.8900 20.5307 20.5307 20.6787 20.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.5196 ( 1927 PWs) bands (ev): -39.8985 -39.8985 -18.6446 -18.6446 -1.4911 -1.4911 0.5005 0.5005 0.5932 0.5932 12.0847 12.0847 17.5308 17.5308 20.0516 20.0516 20.1295 20.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.5938 ( 1925 PWs) bands (ev): -39.8954 -39.8954 -18.6207 -18.6207 -1.5969 -1.5969 0.4307 0.4307 0.6323 0.6323 12.0853 12.0853 17.4626 17.4626 19.9562 19.9562 19.9767 19.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.4825 ( 1927 PWs) bands (ev): -39.9015 -39.9015 -18.6697 -18.6697 -1.3706 -1.3706 0.4158 0.4158 0.7078 0.7078 12.0477 12.0477 17.5434 17.5434 20.2134 20.2134 20.2561 20.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3711 ( 1933 PWs) bands (ev): -39.9148 -39.9148 -18.7732 -18.7732 -0.8673 -0.8673 0.4648 0.4648 0.7951 0.7951 11.8153 11.8153 18.0499 18.0499 20.8294 20.8294 20.9153 20.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.2598 ( 1936 PWs) bands (ev): -39.9312 -39.9312 -18.8950 -18.8950 -0.2186 -0.2186 0.5706 0.5706 0.8674 0.8674 11.2831 11.2831 19.2965 19.2965 21.5914 21.5914 22.0241 22.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.1485 ( 1935 PWs) bands (ev): -39.9453 -39.9453 -18.9963 -18.9963 0.3634 0.3634 0.7241 0.7241 0.9018 0.9018 10.6613 10.6613 21.1579 21.1579 22.4730 22.4730 23.3362 23.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0742 ( 1931 PWs) bands (ev): -39.9399 -39.9399 -18.9595 -18.9595 0.0550 0.0550 0.8097 0.8097 0.8511 0.8511 10.8651 10.8651 20.1844 20.1844 22.4680 22.4681 22.4709 22.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.0371 ( 1931 PWs) bands (ev): -39.9411 -39.9411 -18.9649 -18.9649 0.2169 0.2169 0.7232 0.7232 0.7907 0.7907 10.8949 10.8949 20.7988 20.7988 22.4309 22.4309 22.5968 22.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1485 ( 1944 PWs) bands (ev): -39.9344 -39.9344 -18.9098 -18.9098 0.0751 0.0751 0.5781 0.5781 0.6177 0.6177 11.3507 11.3507 21.1373 21.1373 21.8972 21.8972 22.1007 22.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.2598 ( 1947 PWs) bands (ev): -39.9219 -39.9219 -18.8092 -18.8092 -0.4350 -0.4350 0.4584 0.4584 0.4981 0.4981 12.0342 12.0342 19.3111 19.3111 21.0208 21.0208 21.5919 21.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.3711 ( 1933 PWs) bands (ev): -39.9076 -39.9076 -18.6921 -18.6921 -0.9850 -0.9850 0.3043 0.3043 0.4099 0.4099 12.6624 12.6624 17.9058 17.9058 20.3424 20.3424 20.9987 20.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.4825 ( 1931 PWs) bands (ev): -39.8960 -39.8960 -18.5961 -18.5961 -1.3770 -1.3770 0.0964 0.0964 0.4056 0.4056 12.9868 12.9868 17.2044 17.2044 19.9991 19.9991 20.4818 20.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.6309 ( 1938 PWs) bands (ev): -39.8909 -39.8909 -18.5550 -18.5550 -1.5105 -1.5105 -0.0827 -0.0827 0.4729 0.4729 13.0260 13.0260 16.9367 16.9367 19.9961 19.9961 20.1842 20.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.5196 ( 1938 PWs) bands (ev): -39.8938 -39.8938 -18.5842 -18.5842 -1.3611 -1.3611 -0.1633 -0.1633 0.5902 0.5902 12.9172 12.9172 16.8716 16.8716 20.1999 20.1999 20.2190 20.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.4082 ( 1937 PWs) bands (ev): -39.9038 -39.9038 -18.6727 -18.6727 -0.9940 -0.9940 -0.0907 -0.0907 0.7215 0.7215 12.5798 12.5798 17.1848 17.1848 20.5610 20.5610 20.5686 20.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.2969 ( 1933 PWs) bands (ev): -39.9177 -39.9177 -18.7889 -18.7889 -0.5686 -0.5686 0.1786 0.1786 0.8253 0.8253 11.9581 11.9581 18.0828 18.0828 20.9831 20.9831 21.2470 21.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.1856 ( 1936 PWs) bands (ev): -39.9312 -39.9312 -18.8950 -18.8950 -0.2186 -0.2186 0.5706 0.5706 0.8674 0.8674 11.2831 11.2831 19.2965 19.2965 21.5914 21.5914 22.0241 22.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.1113 ( 1934 PWs) bands (ev): -39.9230 -39.9230 -18.8393 -18.8393 -0.6557 -0.6557 0.7447 0.7447 0.7864 0.7864 11.4241 11.4241 18.6191 18.6191 21.2587 21.2587 21.2606 21.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.0000 ( 1938 PWs) bands (ev): -39.9257 -39.9257 -18.8524 -18.8524 -0.4514 -0.4514 0.6405 0.6405 0.7209 0.7209 11.5265 11.5265 18.9270 18.9270 21.4136 21.4136 21.5008 21.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1113 ( 1947 PWs) bands (ev): -39.9219 -39.9219 -18.8092 -18.8092 -0.4350 -0.4350 0.4584 0.4584 0.4981 0.4981 12.0342 12.0342 19.3111 19.3111 21.0208 21.0208 21.5919 21.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.2227 ( 1948 PWs) bands (ev): -39.9130 -39.9130 -18.7214 -18.7214 -0.7594 -0.7594 0.2954 0.2954 0.3345 0.3345 12.7586 12.7586 19.3397 19.3397 20.3939 20.3939 21.4921 21.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.3340 ( 1943 PWs) bands (ev): -39.9017 -39.9017 -18.6145 -18.6145 -1.1924 -1.1924 0.1294 0.1294 0.2127 0.2127 13.5179 13.5179 18.1490 18.1490 19.8511 19.8511 21.2244 21.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.4454 ( 1927 PWs) bands (ev): -39.8917 -39.8917 -18.5223 -18.5223 -1.4826 -1.4826 -0.1503 -0.1503 0.1882 0.1882 14.0916 14.0916 17.1181 17.1181 19.5884 19.5884 20.8576 20.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.6680 ( 1920 PWs) bands (ev): -39.8860 -39.8860 -18.4765 -18.4765 -1.5166 -1.5166 -0.4782 -0.4782 0.2585 0.2585 14.2781 14.2781 16.5203 16.5203 19.6912 19.6912 20.5241 20.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.5567 ( 1923 PWs) bands (ev): -39.8866 -39.8866 -18.4939 -18.4939 -1.2774 -1.2774 -0.7454 -0.7454 0.4009 0.4009 14.0661 14.0661 16.2594 16.2594 20.0133 20.0133 20.3338 20.3338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.4454 ( 1931 PWs) bands (ev): -39.8932 -39.8932 -18.5680 -18.5680 -1.0202 -1.0202 -0.6696 -0.6696 0.5734 0.5734 13.4415 13.4415 16.4800 16.4800 20.3269 20.3269 20.3493 20.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3340 ( 1937 PWs) bands (ev): -39.9038 -39.9038 -18.6727 -18.6727 -0.9940 -0.9940 -0.0907 -0.0907 0.7215 0.7215 12.5798 12.5798 17.1848 17.1848 20.5610 20.5610 20.5686 20.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.2227 ( 1933 PWs) bands (ev): -39.9148 -39.9148 -18.7732 -18.7732 -0.8673 -0.8673 0.4648 0.4648 0.7951 0.7951 11.8153 11.8153 18.0499 18.0499 20.8294 20.8294 20.9153 20.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.1485 ( 1922 PWs) bands (ev): -39.9075 -39.9075 -18.7243 -18.7243 -1.2560 -1.2560 0.6872 0.6872 0.7288 0.7288 11.6974 11.6974 17.9022 17.9022 20.3847 20.3847 20.3858 20.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0371 ( 1938 PWs) bands (ev): -39.9098 -39.9098 -18.7325 -18.7325 -1.0765 -1.0765 0.5803 0.5803 0.6245 0.6245 11.9568 11.9568 17.8900 17.8900 20.5307 20.5307 20.6787 20.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0742 ( 1933 PWs) bands (ev): -39.9076 -39.9076 -18.6921 -18.6921 -0.9850 -0.9850 0.3043 0.3043 0.4099 0.4099 12.6624 12.6624 17.9058 17.9058 20.3424 20.3424 20.9987 20.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1856 ( 1943 PWs) bands (ev): -39.9017 -39.9017 -18.6145 -18.6145 -1.1924 -1.1924 0.1294 0.1294 0.2127 0.2127 13.5179 13.5179 18.1490 18.1490 19.8511 19.8511 21.2244 21.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2969 ( 1948 PWs) bands (ev): -39.8940 -39.8940 -18.5227 -18.5227 -1.5678 -1.5678 0.0417 0.0417 0.0798 0.0798 14.3245 14.3245 18.1298 18.1298 19.3360 19.3360 21.2637 21.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.4082 ( 1934 PWs) bands (ev): -39.8868 -39.8868 -18.4458 -18.4458 -1.8188 -1.8188 -0.1188 -0.1188 0.0087 0.0087 15.0053 15.0053 17.3879 17.3879 18.9874 18.9874 21.1308 21.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.7052 ( 1921 PWs) bands (ev): -39.8825 -39.8825 -18.4100 -18.4100 -1.8099 -1.8099 -0.4204 -0.4204 0.0587 0.0587 15.4378 15.4378 16.4606 16.4606 19.0774 19.0774 20.8688 20.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.5938 ( 1918 PWs) bands (ev): -39.8824 -39.8824 -18.4282 -18.4282 -1.5324 -1.5324 -0.7444 -0.7444 0.2036 0.2036 15.2092 15.2092 15.9060 15.9060 19.5613 19.5613 20.5762 20.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.4825 ( 1923 PWs) bands (ev): -39.8866 -39.8866 -18.4939 -18.4939 -1.2774 -1.2774 -0.7454 -0.7454 0.4009 0.4009 14.0661 14.0661 16.2594 16.2594 20.0133 20.0133 20.3338 20.3338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3711 ( 1938 PWs) bands (ev): -39.8938 -39.8938 -18.5842 -18.5842 -1.3611 -1.3611 -0.1633 -0.1633 0.5902 0.5902 12.9172 12.9172 16.8716 16.8716 20.1999 20.1999 20.2190 20.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.2598 ( 1927 PWs) bands (ev): -39.9015 -39.9015 -18.6697 -18.6697 -1.3706 -1.3706 0.4158 0.4158 0.7078 0.7078 12.0477 12.0477 17.5434 17.5434 20.2134 20.2134 20.2561 20.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.1856 ( 1925 PWs) bands (ev): -39.8982 -39.8982 -18.6537 -18.6537 -1.5951 -1.5951 0.6538 0.6538 0.6954 0.6954 11.7329 11.7329 17.7351 17.7351 19.9303 19.9303 19.9310 19.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0742 ( 1927 PWs) bands (ev): -39.8985 -39.8985 -18.6446 -18.6446 -1.4911 -1.4911 0.5005 0.5005 0.5932 0.5932 12.0847 12.0847 17.5308 17.5308 20.0516 20.0516 20.1295 20.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.0371 ( 1931 PWs) bands (ev): -39.8960 -39.8960 -18.5961 -18.5961 -1.3770 -1.3770 0.0964 0.0964 0.4056 0.4056 12.9868 12.9868 17.2044 17.2044 19.9991 19.9991 20.4818 20.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.1485 ( 1927 PWs) bands (ev): -39.8917 -39.8917 -18.5223 -18.5223 -1.4826 -1.4826 -0.1503 -0.1503 0.1882 0.1882 14.0916 14.0916 17.1181 17.1181 19.5884 19.5884 20.8576 20.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2598 ( 1934 PWs) bands (ev): -39.8868 -39.8868 -18.4458 -18.4458 -1.8188 -1.8188 -0.1188 -0.1188 0.0087 0.0087 15.0053 15.0053 17.3879 17.3879 18.9874 18.9874 21.1308 21.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.3711 ( 1936 PWs) bands (ev): -39.8829 -39.8829 -18.3914 -18.3914 -2.0663 -2.0663 -0.1064 -0.1064 -0.0689 -0.0689 15.5716 15.5716 17.5228 17.5228 18.5876 18.5876 21.2171 21.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.7423 ( 1928 PWs) bands (ev): -39.8813 -39.8813 -18.3779 -18.3779 -2.0626 -2.0626 -0.2083 -0.2083 -0.0662 -0.0662 15.7910 15.7910 17.0858 17.0858 18.5399 18.5399 21.1256 21.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.6309 ( 1921 PWs) bands (ev): -39.8825 -39.8825 -18.4100 -18.4100 -1.8099 -1.8099 -0.4204 -0.4204 0.0587 0.0587 15.4378 15.4378 16.4606 16.4606 19.0774 19.0774 20.8688 20.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.5196 ( 1920 PWs) bands (ev): -39.8860 -39.8860 -18.4765 -18.4765 -1.5166 -1.5166 -0.4782 -0.4782 0.2585 0.2585 14.2781 14.2781 16.5203 16.5203 19.6912 19.6912 20.5241 20.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.4082 ( 1938 PWs) bands (ev): -39.8909 -39.8909 -18.5550 -18.5550 -1.5105 -1.5105 -0.0827 -0.0827 0.4729 0.4729 13.0260 13.0260 16.9367 16.9367 19.9961 19.9961 20.1842 20.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.2969 ( 1925 PWs) bands (ev): -39.8954 -39.8954 -18.6207 -18.6207 -1.5969 -1.5969 0.4307 0.4307 0.6323 0.6323 12.0853 12.0853 17.4626 17.4626 19.9562 19.9562 19.9767 19.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.1113 ( 1931 PWs) bands (ev): -39.9411 -39.9411 -18.9649 -18.9649 0.2169 0.2169 0.7232 0.7232 0.7907 0.7907 10.8949 10.8949 20.7988 20.7988 22.4309 22.4309 22.5968 22.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 1935 PWs) bands (ev): -39.9453 -39.9453 -18.9963 -18.9963 0.3634 0.3634 0.7241 0.7241 0.9018 0.9018 10.6613 10.6613 21.1579 21.1579 22.4730 22.4730 23.3362 23.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.2227 ( 1937 PWs) bands (ev): -39.9298 -39.9298 -18.8791 -18.8791 -0.1750 -0.1750 0.4809 0.4809 0.7599 0.7599 11.4809 11.4809 19.4976 19.4976 21.5022 21.5022 21.9450 21.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.3340 ( 1928 PWs) bands (ev): -39.9149 -39.9149 -18.7629 -18.7629 -0.7154 -0.7154 0.2630 0.2630 0.6957 0.6957 12.1416 12.1416 18.1051 18.1051 20.8090 20.8090 21.1228 21.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.4454 ( 1929 PWs) bands (ev): -39.9013 -39.9013 -18.6520 -18.6520 -1.2086 -1.2086 0.1272 0.1272 0.6035 0.6035 12.5793 12.5793 17.3262 17.3262 20.2662 20.2662 20.5161 20.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.6680 ( 1929 PWs) bands (ev): -39.8932 -39.8932 -18.5840 -18.5840 -1.4954 -1.4954 0.0644 0.0644 0.5365 0.5365 12.7201 12.7201 17.0946 17.0946 20.0260 20.0260 20.1495 20.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.1485 ( 1938 PWs) bands (ev): -39.9257 -39.9257 -18.8524 -18.8524 -0.4514 -0.4514 0.6405 0.6405 0.7209 0.7209 11.5265 11.5265 18.9270 18.9270 21.4136 21.4136 21.5008 21.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.0371 ( 1936 PWs) bands (ev): -39.9312 -39.9312 -18.8950 -18.8950 -0.2186 -0.2186 0.5706 0.5706 0.8674 0.8674 11.2831 11.2831 19.2965 19.2965 21.5914 21.5914 22.0241 22.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.0742 ( 1937 PWs) bands (ev): -39.9298 -39.9298 -18.8791 -18.8791 -0.1750 -0.1750 0.4809 0.4809 0.7599 0.7599 11.4809 11.4809 19.4976 19.4976 21.5022 21.5022 21.9450 21.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.1856 ( 1947 PWs) bands (ev): -39.9219 -39.9219 -18.8092 -18.8092 -0.4350 -0.4350 0.4584 0.4584 0.4981 0.4981 12.0342 12.0342 19.3111 19.3111 21.0208 21.0208 21.5919 21.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.2969 ( 1940 PWs) bands (ev): -39.9101 -39.9101 -18.7045 -18.7045 -0.8403 -0.8403 0.1693 0.1693 0.4465 0.4465 12.7659 12.7659 18.2729 18.2729 20.3850 20.3850 21.2241 21.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.4082 ( 1930 PWs) bands (ev): -39.8980 -39.8980 -18.5967 -18.5967 -1.2105 -1.2105 -0.1083 -0.1083 0.3739 0.3739 13.4307 13.4307 17.2665 17.2665 19.9400 19.9400 20.7867 20.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.7052 ( 1932 PWs) bands (ev): -39.8896 -39.8896 -18.5215 -18.5215 -1.4173 -1.4173 -0.3483 -0.3483 0.3386 0.3386 13.7765 13.7765 16.7449 16.7449 19.7857 19.7857 20.4083 20.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.5938 ( 1931 PWs) bands (ev): -39.8874 -39.8874 -18.5058 -18.5058 -1.4018 -1.4018 -0.5061 -0.5061 0.3840 0.3840 13.7890 13.7890 16.5493 16.5493 19.9094 19.9094 20.2083 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.4825 ( 1926 PWs) bands (ev): -39.8922 -39.8922 -18.5555 -18.5555 -1.2034 -1.2034 -0.4902 -0.4902 0.4936 0.4936 13.5186 13.5186 16.6118 16.6118 20.1057 20.1057 20.3419 20.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.3711 ( 1935 PWs) bands (ev): -39.9025 -39.9025 -18.6523 -18.6523 -0.9581 -0.9581 -0.2045 -0.2045 0.6171 0.6171 12.9074 12.9074 17.1582 17.1582 20.3868 20.3868 20.6972 20.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624-0.2598 ( 1928 PWs) bands (ev): -39.9149 -39.9149 -18.7629 -18.7629 -0.7154 -0.7154 0.2630 0.2630 0.6957 0.6957 12.1416 12.1416 18.1051 18.1051 20.8090 20.8090 21.1228 21.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.1856 ( 1938 PWs) bands (ev): -39.9098 -39.9098 -18.7325 -18.7325 -1.0765 -1.0765 0.5803 0.5803 0.6245 0.6245 11.9568 11.9568 17.8900 17.8900 20.5307 20.5307 20.6787 20.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.0742 ( 1933 PWs) bands (ev): -39.9148 -39.9148 -18.7732 -18.7732 -0.8673 -0.8673 0.4648 0.4648 0.7951 0.7951 11.8153 11.8153 18.0499 18.0499 20.8294 20.8294 20.9153 20.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.0371 ( 1928 PWs) bands (ev): -39.9149 -39.9149 -18.7629 -18.7629 -0.7154 -0.7154 0.2630 0.2630 0.6957 0.6957 12.1416 12.1416 18.1051 18.1051 20.8090 20.8090 21.1228 21.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.1485 ( 1940 PWs) bands (ev): -39.9101 -39.9101 -18.7045 -18.7045 -0.8403 -0.8403 0.1693 0.1693 0.4465 0.4465 12.7659 12.7659 18.2729 18.2729 20.3850 20.3850 21.2241 21.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.2598 ( 1943 PWs) bands (ev): -39.9017 -39.9017 -18.6145 -18.6145 -1.1924 -1.1924 0.1294 0.1294 0.2127 0.2127 13.5179 13.5179 18.1490 18.1490 19.8511 19.8511 21.2244 21.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.3711 ( 1934 PWs) bands (ev): -39.8926 -39.8926 -18.5201 -18.5201 -1.5062 -1.5062 -0.1098 -0.1098 0.1460 0.1460 14.2850 14.2850 17.4373 17.4373 19.3939 19.3939 20.9948 20.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.7423 ( 1931 PWs) bands (ev): -39.8855 -39.8855 -18.4522 -18.4522 -1.6224 -1.6224 -0.4188 -0.4188 0.1258 0.1258 14.8798 14.8798 16.7012 16.7012 19.1687 19.1687 20.6817 20.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.6309 ( 1927 PWs) bands (ev): -39.8828 -39.8828 -18.4346 -18.4346 -1.4752 -1.4752 -0.7587 -0.7587 0.1932 0.1932 15.0404 15.0404 16.1585 16.1585 19.3796 19.3796 20.4078 20.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.5196 ( 1918 PWs) bands (ev): -39.8853 -39.8853 -18.4737 -18.4737 -1.0822 -1.0822 -1.0336 -1.0336 0.3337 0.3337 14.4942 14.4942 16.1250 16.1250 19.8228 19.8228 20.2595 20.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.4082 ( 1926 PWs) bands (ev): -39.8922 -39.8922 -18.5555 -18.5555 -1.2034 -1.2034 -0.4902 -0.4902 0.4936 0.4936 13.5186 13.5186 16.6118 16.6118 20.1057 20.1057 20.3419 20.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.2969 ( 1929 PWs) bands (ev): -39.9013 -39.9013 -18.6520 -18.6520 -1.2086 -1.2086 0.1272 0.1272 0.6035 0.6035 12.5793 12.5793 17.3262 17.3262 20.2662 20.2662 20.5161 20.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.2227 ( 1927 PWs) bands (ev): -39.8985 -39.8985 -18.6446 -18.6446 -1.4911 -1.4911 0.5005 0.5005 0.5932 0.5932 12.0847 12.0847 17.5308 17.5308 20.0516 20.0516 20.1295 20.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.1113 ( 1927 PWs) bands (ev): -39.9015 -39.9015 -18.6697 -18.6697 -1.3706 -1.3706 0.4158 0.4158 0.7078 0.7078 12.0477 12.0477 17.5434 17.5434 20.2134 20.2134 20.2561 20.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 1929 PWs) bands (ev): -39.9013 -39.9013 -18.6520 -18.6520 -1.2086 -1.2086 0.1272 0.1272 0.6035 0.6035 12.5793 12.5793 17.3262 17.3262 20.2662 20.2662 20.5161 20.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.1113 ( 1930 PWs) bands (ev): -39.8980 -39.8980 -18.5967 -18.5967 -1.2105 -1.2105 -0.1083 -0.1083 0.3739 0.3739 13.4307 13.4307 17.2665 17.2665 19.9400 19.9400 20.7867 20.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.2227 ( 1934 PWs) bands (ev): -39.8926 -39.8926 -18.5201 -18.5201 -1.5062 -1.5062 -0.1098 -0.1098 0.1460 0.1460 14.2850 14.2850 17.4373 17.4373 19.3939 19.3939 20.9948 20.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.3340 ( 1934 PWs) bands (ev): -39.8868 -39.8868 -18.4458 -18.4458 -1.8188 -1.8188 -0.1188 -0.1188 0.0087 0.0087 15.0053 15.0053 17.3879 17.3879 18.9874 18.9874 21.1308 21.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.7794 ( 1938 PWs) bands (ev): -39.8825 -39.8825 -18.3983 -18.3983 -1.9343 -1.9343 -0.2724 -0.2724 -0.0247 -0.0247 15.5680 15.5680 17.0070 17.0070 18.6010 18.6010 20.9287 20.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.6680 ( 1923 PWs) bands (ev): -39.8810 -39.8810 -18.3940 -18.3940 -1.7906 -1.7906 -0.5364 -0.5364 0.0389 0.0389 15.8305 15.8305 16.3034 16.3034 18.7247 18.7247 20.6614 20.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.5567 ( 1927 PWs) bands (ev): -39.8828 -39.8828 -18.4346 -18.4346 -1.4752 -1.4752 -0.7587 -0.7587 0.1932 0.1932 15.0404 15.0404 16.1585 16.1585 19.3796 19.3796 20.4078 20.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.4454 ( 1931 PWs) bands (ev): -39.8874 -39.8874 -18.5058 -18.5058 -1.4018 -1.4018 -0.5061 -0.5061 0.3840 0.3840 13.7890 13.7890 16.5493 16.5493 19.9094 19.9094 20.2083 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.3340 ( 1929 PWs) bands (ev): -39.8932 -39.8932 -18.5840 -18.5840 -1.4954 -1.4954 0.0644 0.0644 0.5365 0.5365 12.7201 12.7201 17.0946 17.0946 20.0260 20.0260 20.1495 20.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774 0.1485 ( 1925 PWs) bands (ev): -39.8954 -39.8954 -18.6207 -18.6207 -1.5969 -1.5969 0.4307 0.4307 0.6323 0.6323 12.0853 12.0853 17.4626 17.4626 19.9562 19.9562 19.9767 19.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774 0.3711 ( 1929 PWs) bands (ev): -39.8932 -39.8932 -18.5840 -18.5840 -1.4954 -1.4954 0.0644 0.0644 0.5365 0.5365 12.7201 12.7201 17.0946 17.0946 20.0260 20.0260 20.1495 20.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774 0.4825 ( 1932 PWs) bands (ev): -39.8896 -39.8896 -18.5215 -18.5215 -1.4173 -1.4173 -0.3483 -0.3483 0.3386 0.3386 13.7765 13.7765 16.7449 16.7449 19.7857 19.7857 20.4083 20.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774 0.5938 ( 1931 PWs) bands (ev): -39.8855 -39.8855 -18.4522 -18.4522 -1.6224 -1.6224 -0.4188 -0.4188 0.1258 0.1258 14.8798 14.8798 16.7012 16.7012 19.1687 19.1687 20.6817 20.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774 0.7052 ( 1938 PWs) bands (ev): -39.8825 -39.8825 -18.3983 -18.3983 -1.9343 -1.9343 -0.2724 -0.2724 -0.0247 -0.0247 15.5680 15.5680 17.0070 17.0070 18.6010 18.6010 20.9287 20.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.5774-0.4082 ( 1928 PWs) bands (ev): -39.8813 -39.8813 -18.3779 -18.3779 -2.0626 -2.0626 -0.2083 -0.2083 -0.0662 -0.0662 15.7910 15.7910 17.0858 17.0858 18.5399 18.5399 21.1256 21.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.2227 ( 1933 PWs) bands (ev): -39.9076 -39.9076 -18.6921 -18.6921 -0.9850 -0.9850 0.3043 0.3043 0.4099 0.4099 12.6624 12.6624 17.9058 17.9058 20.3424 20.3424 20.9987 20.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.1113 ( 1928 PWs) bands (ev): -39.9149 -39.9149 -18.7629 -18.7629 -0.7154 -0.7154 0.2630 0.2630 0.6957 0.6957 12.1416 12.1416 18.1051 18.1051 20.8090 20.8090 21.1228 21.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 1933 PWs) bands (ev): -39.9177 -39.9177 -18.7889 -18.7889 -0.5686 -0.5686 0.1786 0.1786 0.8253 0.8253 11.9581 11.9581 18.0828 18.0828 20.9831 20.9831 21.2470 21.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.3340 ( 1930 PWs) bands (ev): -39.8980 -39.8980 -18.5967 -18.5967 -1.2105 -1.2105 -0.1083 -0.1083 0.3739 0.3739 13.4307 13.4307 17.2665 17.2665 19.9400 19.9400 20.7867 20.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.7794 ( 1926 PWs) bands (ev): -39.8892 -39.8892 -18.5065 -18.5065 -1.3207 -1.3207 -0.5435 -0.5435 0.2966 0.2966 14.2595 14.2595 16.6067 16.6067 19.5870 19.5870 20.4886 20.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.6680 ( 1928 PWs) bands (ev): -39.8839 -39.8839 -18.4516 -18.4516 -1.3087 -1.3087 -0.8592 -0.8592 0.2284 0.2284 14.8132 14.8132 16.2758 16.2758 19.3397 19.3397 20.2716 20.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.2598 ( 1931 PWs) bands (ev): -39.8960 -39.8960 -18.5961 -18.5961 -1.3770 -1.3770 0.0964 0.0964 0.4056 0.4056 12.9868 12.9868 17.2044 17.2044 19.9991 19.9991 20.4818 20.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.1485 ( 1929 PWs) bands (ev): -39.9013 -39.9013 -18.6520 -18.6520 -1.2086 -1.2086 0.1272 0.1272 0.6035 0.6035 12.5793 12.5793 17.3262 17.3262 20.2662 20.2662 20.5161 20.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.0371 ( 1937 PWs) bands (ev): -39.9038 -39.9038 -18.6727 -18.6727 -0.9940 -0.9940 -0.0907 -0.0907 0.7215 0.7215 12.5798 12.5798 17.1848 17.1848 20.5610 20.5610 20.5686 20.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.0742 ( 1935 PWs) bands (ev): -39.9025 -39.9025 -18.6523 -18.6523 -0.9581 -0.9581 -0.2045 -0.2045 0.6171 0.6171 12.9074 12.9074 17.1582 17.1582 20.3868 20.3868 20.6972 20.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.1856 ( 1930 PWs) bands (ev): -39.8980 -39.8980 -18.5967 -18.5967 -1.2105 -1.2105 -0.1083 -0.1083 0.3739 0.3739 13.4307 13.4307 17.2665 17.2665 19.9400 19.9400 20.7867 20.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.2969 ( 1927 PWs) bands (ev): -39.8917 -39.8917 -18.5223 -18.5223 -1.4826 -1.4826 -0.1503 -0.1503 0.1882 0.1882 14.0916 14.0916 17.1181 17.1181 19.5884 19.5884 20.8576 20.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.8165 ( 1931 PWs) bands (ev): -39.8855 -39.8855 -18.4522 -18.4522 -1.6224 -1.6224 -0.4188 -0.4188 0.1258 0.1258 14.8798 14.8798 16.7012 16.7012 19.1687 19.1687 20.6817 20.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.7052 ( 1919 PWs) bands (ev): -39.8815 -39.8815 -18.4096 -18.4096 -1.5662 -1.5662 -0.7393 -0.7393 0.0892 0.0892 15.5994 15.5994 16.3472 16.3472 18.6465 18.6465 20.4211 20.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.5938 ( 1921 PWs) bands (ev): -39.8809 -39.8809 -18.4094 -18.4094 -1.3082 -1.3082 -1.0488 -1.0488 0.1240 0.1240 15.7924 15.7924 15.9785 15.9785 18.7190 18.7190 20.2754 20.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.4825 ( 1928 PWs) bands (ev): -39.8839 -39.8839 -18.4516 -18.4516 -1.3087 -1.3087 -0.8592 -0.8592 0.2284 0.2284 14.8132 14.8132 16.2758 16.2758 19.3397 19.3397 20.2716 20.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.3711 ( 1932 PWs) bands (ev): -39.8896 -39.8896 -18.5215 -18.5215 -1.4173 -1.4173 -0.3483 -0.3483 0.3386 0.3386 13.7765 13.7765 16.7449 16.7449 19.7857 19.7857 20.4083 20.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.1113 ( 1938 PWs) bands (ev): -39.8909 -39.8909 -18.5550 -18.5550 -1.5105 -1.5105 -0.0827 -0.0827 0.4729 0.4729 13.0260 13.0260 16.9367 16.9367 19.9961 19.9961 20.1842 20.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.2227 ( 1929 PWs) bands (ev): -39.8932 -39.8932 -18.5840 -18.5840 -1.4954 -1.4954 0.0644 0.0644 0.5365 0.5365 12.7201 12.7201 17.0946 17.0946 20.0260 20.0260 20.1495 20.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.3340 ( 1938 PWs) bands (ev): -39.8938 -39.8938 -18.5842 -18.5842 -1.3611 -1.3611 -0.1633 -0.1633 0.5902 0.5902 12.9172 12.9172 16.8716 16.8716 20.1999 20.1999 20.2190 20.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.4454 ( 1926 PWs) bands (ev): -39.8922 -39.8922 -18.5555 -18.5555 -1.2034 -1.2034 -0.4902 -0.4902 0.4936 0.4936 13.5186 13.5186 16.6118 16.6118 20.1057 20.1057 20.3419 20.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.5567 ( 1926 PWs) bands (ev): -39.8892 -39.8892 -18.5065 -18.5065 -1.3207 -1.3207 -0.5435 -0.5435 0.2966 0.2966 14.2595 14.2595 16.6067 16.6067 19.5870 19.5870 20.4886 20.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.6680 ( 1931 PWs) bands (ev): -39.8855 -39.8855 -18.4522 -18.4522 -1.6224 -1.6224 -0.4188 -0.4188 0.1258 0.1258 14.8798 14.8798 16.7012 16.7012 19.1687 19.1687 20.6817 20.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298-0.4454 ( 1921 PWs) bands (ev): -39.8825 -39.8825 -18.4100 -18.4100 -1.8099 -1.8099 -0.4204 -0.4204 0.0587 0.0587 15.4378 15.4378 16.4606 16.4606 19.0774 19.0774 20.8688 20.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298-0.3340 ( 1923 PWs) bands (ev): -39.8810 -39.8810 -18.3940 -18.3940 -1.7906 -1.7906 -0.5364 -0.5364 0.0389 0.0389 15.8305 15.8305 16.3034 16.3034 18.7247 18.7247 20.6614 20.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298-0.2227 ( 1919 PWs) bands (ev): -39.8815 -39.8815 -18.4096 -18.4096 -1.5662 -1.5662 -0.7393 -0.7393 0.0892 0.0892 15.5994 15.5994 16.3472 16.3472 18.6465 18.6465 20.4211 20.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298-0.1113 ( 1928 PWs) bands (ev): -39.8839 -39.8839 -18.4516 -18.4516 -1.3087 -1.3087 -0.8592 -0.8592 0.2284 0.2284 14.8132 14.8132 16.2758 16.2758 19.3397 19.3397 20.2716 20.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.6298 0.0000 ( 1931 PWs) bands (ev): -39.8874 -39.8874 -18.5058 -18.5058 -1.4018 -1.4018 -0.5061 -0.5061 0.3840 0.3840 13.7890 13.7890 16.5493 16.5493 19.9094 19.9094 20.2083 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823 0.0742 ( 1920 PWs) bands (ev): -39.8860 -39.8860 -18.4765 -18.4765 -1.5166 -1.5166 -0.4782 -0.4782 0.2585 0.2585 14.2781 14.2781 16.5203 16.5203 19.6912 19.6912 20.5241 20.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823 0.1856 ( 1932 PWs) bands (ev): -39.8896 -39.8896 -18.5215 -18.5215 -1.4173 -1.4173 -0.3483 -0.3483 0.3386 0.3386 13.7765 13.7765 16.7449 16.7449 19.7857 19.7857 20.4083 20.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823 0.2969 ( 1926 PWs) bands (ev): -39.8922 -39.8922 -18.5555 -18.5555 -1.2034 -1.2034 -0.4902 -0.4902 0.4936 0.4936 13.5186 13.5186 16.6118 16.6118 20.1057 20.1057 20.3419 20.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823 0.4082 ( 1931 PWs) bands (ev): -39.8932 -39.8932 -18.5680 -18.5680 -1.0202 -1.0202 -0.6696 -0.6696 0.5734 0.5734 13.4415 13.4415 16.4800 16.4800 20.3269 20.3269 20.3493 20.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823-0.3711 ( 1927 PWs) bands (ev): -39.8828 -39.8828 -18.4346 -18.4346 -1.4752 -1.4752 -0.7587 -0.7587 0.1932 0.1932 15.0404 15.0404 16.1585 16.1585 19.3796 19.3796 20.4078 20.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.6823-0.2598 ( 1921 PWs) bands (ev): -39.8809 -39.8809 -18.4094 -18.4094 -1.3082 -1.3082 -1.0488 -1.0488 0.1240 0.1240 15.7924 15.7924 15.9785 15.9785 18.7190 18.7190 20.2754 20.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774 0.0371 ( 1923 PWs) bands (ev): -39.8866 -39.8866 -18.4939 -18.4939 -1.2774 -1.2774 -0.7454 -0.7454 0.4009 0.4009 14.0661 14.0661 16.2594 16.2594 20.0133 20.0133 20.3338 20.3338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774 0.1485 ( 1931 PWs) bands (ev): -39.8874 -39.8874 -18.5058 -18.5058 -1.4018 -1.4018 -0.5061 -0.5061 0.3840 0.3840 13.7890 13.7890 16.5493 16.5493 19.9094 19.9094 20.2083 20.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774 0.4825 ( 1918 PWs) bands (ev): -39.8853 -39.8853 -18.4737 -18.4737 -1.0822 -1.0822 -1.0336 -1.0336 0.3337 0.3337 14.4942 14.4942 16.1250 16.1250 19.8228 19.8228 20.2595 20.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774 0.5938 ( 1928 PWs) bands (ev): -39.8839 -39.8839 -18.4516 -18.4516 -1.3087 -1.3087 -0.8592 -0.8592 0.2284 0.2284 14.8132 14.8132 16.2758 16.2758 19.3397 19.3397 20.2716 20.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774-0.5196 ( 1927 PWs) bands (ev): -39.8828 -39.8828 -18.4346 -18.4346 -1.4752 -1.4752 -0.7587 -0.7587 0.1932 0.1932 15.0404 15.0404 16.1585 16.1585 19.3796 19.3796 20.4078 20.4078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.5774-0.4082 ( 1918 PWs) bands (ev): -39.8824 -39.8824 -18.4282 -18.4282 -1.5324 -1.5324 -0.7444 -0.7444 0.2036 0.2036 15.2092 15.2092 15.9060 15.9060 19.5613 19.5613 20.5762 20.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.7417 ev ! total energy = -63.84489612 Ry Harris-Foulkes estimate = -63.84489612 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.15207721 Ry hartree contribution = 17.76377293 Ry xc contribution = -13.39924730 Ry ewald contribution = -41.05734454 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiF.save init_run : 0.74s CPU 0.82s WALL ( 1 calls) electrons : 14.26s CPU 14.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.73s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.62s CPU 13.20s WALL ( 6 calls) sum_band : 1.62s CPU 1.66s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1898 calls) cegterg : 12.35s CPU 12.72s WALL ( 876 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 876 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 7.52s CPU 7.83s WALL ( 3108 calls) s_psi : 0.11s CPU 0.10s WALL ( 3108 calls) g_psi : 0.02s CPU 0.02s WALL ( 2086 calls) cdiaghg : 4.34s CPU 4.42s WALL ( 2962 calls) cegterg:over : 0.23s CPU 0.29s WALL ( 2086 calls) cegterg:upda : 0.22s CPU 0.24s WALL ( 2086 calls) cegterg:last : 0.15s CPU 0.11s WALL ( 876 calls) cdiaghg:chol : 0.28s CPU 0.27s WALL ( 2962 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 2962 calls) cdiaghg:para : 0.37s CPU 0.35s WALL ( 5924 calls) Called by h_psi: h_psi:vloc : 7.19s CPU 7.49s WALL ( 3108 calls) h_psi:vnl : 0.32s CPU 0.33s WALL ( 3108 calls) add_vuspsi : 0.12s CPU 0.12s WALL ( 3108 calls) General routines calbec : 0.25s CPU 0.26s WALL ( 3984 calls) fft : 0.00s CPU 0.01s WALL ( 129 calls) fftw : 8.04s CPU 8.47s WALL ( 198276 calls) Parallel routines fft_scatter : 4.08s CPU 4.24s WALL ( 198405 calls) PWSCF : 17.34s CPU 20.79s WALL This run was terminated on: 18:25:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=