Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:41:38 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 29 12 4 753 194 34 Max 30 13 5 756 206 40 Sum 1049 437 145 27119 7205 1351 bravais-lattice index = 14 lattice parameter (alat) = 5.6389 a.u. unit-cell volume = 188.6779 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 5.638925 celldm(2)= 1.000000 celldm(3)= 1.052282 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.052282 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.950315 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Hg 12.00 200.59000 Hg( 1.00) Ni 10.00 58.69340 Ni( 1.00) 16 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 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1187894), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2375789), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3563683), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.4751577), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 0.1187894), wk = 0.0156250 k( 8) = ( 0.0000000 0.1250000 0.2375789), wk = 0.0156250 k( 9) = ( 0.0000000 0.1250000 0.3563683), wk = 0.0156250 k( 10) = ( 0.0000000 0.1250000 -0.4751577), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 0.2500000 0.1187894), wk = 0.0156250 k( 13) = ( 0.0000000 0.2500000 0.2375789), wk = 0.0156250 k( 14) = ( 0.0000000 0.2500000 0.3563683), wk = 0.0156250 k( 15) = ( 0.0000000 0.2500000 -0.4751577), wk = 0.0078125 k( 16) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0078125 k( 17) = ( 0.0000000 0.3750000 0.1187894), wk = 0.0156250 k( 18) = ( 0.0000000 0.3750000 0.2375789), wk = 0.0156250 k( 19) = ( 0.0000000 0.3750000 0.3563683), wk = 0.0156250 k( 20) = ( 0.0000000 0.3750000 -0.4751577), wk = 0.0078125 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 22) = ( 0.0000000 -0.5000000 0.1187894), wk = 0.0078125 k( 23) = ( 0.0000000 -0.5000000 0.2375789), wk = 0.0078125 k( 24) = ( 0.0000000 -0.5000000 0.3563683), wk = 0.0078125 k( 25) = ( 0.0000000 -0.5000000 -0.4751577), wk = 0.0039062 k( 26) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125 k( 27) = ( 0.1250000 0.1250000 0.1187894), wk = 0.0156250 k( 28) = ( 0.1250000 0.1250000 0.2375789), wk = 0.0156250 k( 29) = ( 0.1250000 0.1250000 0.3563683), wk = 0.0156250 k( 30) = ( 0.1250000 0.1250000 -0.4751577), wk = 0.0078125 k( 31) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0156250 k( 32) = ( 0.1250000 0.2500000 0.1187894), wk = 0.0312500 k( 33) = ( 0.1250000 0.2500000 0.2375789), wk = 0.0312500 k( 34) = ( 0.1250000 0.2500000 0.3563683), wk = 0.0312500 k( 35) = ( 0.1250000 0.2500000 -0.4751577), wk = 0.0156250 k( 36) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0156250 k( 37) = ( 0.1250000 0.3750000 0.1187894), wk = 0.0312500 k( 38) = ( 0.1250000 0.3750000 0.2375789), wk = 0.0312500 k( 39) = ( 0.1250000 0.3750000 0.3563683), wk = 0.0312500 k( 40) = ( 0.1250000 0.3750000 -0.4751577), wk = 0.0156250 k( 41) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.5000000 0.1187894), wk = 0.0156250 k( 43) = ( 0.1250000 -0.5000000 0.2375789), wk = 0.0156250 k( 44) = ( 0.1250000 -0.5000000 0.3563683), wk = 0.0156250 k( 45) = ( 0.1250000 -0.5000000 -0.4751577), wk = 0.0078125 k( 46) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125 k( 47) = ( 0.2500000 0.2500000 0.1187894), wk = 0.0156250 k( 48) = ( 0.2500000 0.2500000 0.2375789), wk = 0.0156250 k( 49) = ( 0.2500000 0.2500000 0.3563683), wk = 0.0156250 k( 50) = ( 0.2500000 0.2500000 -0.4751577), wk = 0.0078125 k( 51) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0156250 k( 52) = ( 0.2500000 0.3750000 0.1187894), wk = 0.0312500 k( 53) = ( 0.2500000 0.3750000 0.2375789), wk = 0.0312500 k( 54) = ( 0.2500000 0.3750000 0.3563683), wk = 0.0312500 k( 55) = ( 0.2500000 0.3750000 -0.4751577), wk = 0.0156250 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 57) = ( 0.2500000 -0.5000000 0.1187894), wk = 0.0156250 k( 58) = ( 0.2500000 -0.5000000 0.2375789), wk = 0.0156250 k( 59) = ( 0.2500000 -0.5000000 0.3563683), wk = 0.0156250 k( 60) = ( 0.2500000 -0.5000000 -0.4751577), wk = 0.0078125 k( 61) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0078125 k( 62) = ( 0.3750000 0.3750000 0.1187894), wk = 0.0156250 k( 63) = ( 0.3750000 0.3750000 0.2375789), wk = 0.0156250 k( 64) = ( 0.3750000 0.3750000 0.3563683), wk = 0.0156250 k( 65) = ( 0.3750000 0.3750000 -0.4751577), wk = 0.0078125 k( 66) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0078125 k( 67) = ( 0.3750000 -0.5000000 0.1187894), wk = 0.0156250 k( 68) = ( 0.3750000 -0.5000000 0.2375789), wk = 0.0156250 k( 69) = ( 0.3750000 -0.5000000 0.3563683), wk = 0.0156250 k( 70) = ( 0.3750000 -0.5000000 -0.4751577), wk = 0.0078125 k( 71) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 72) = ( -0.5000000 -0.5000000 0.1187894), wk = 0.0039062 k( 73) = ( -0.5000000 -0.5000000 0.2375789), wk = 0.0039062 k( 74) = ( -0.5000000 -0.5000000 0.3563683), wk = 0.0039062 k( 75) = ( -0.5000000 -0.5000000 -0.4751577), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0156250 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0156250 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0156250 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0156250 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0078125 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0156250 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0156250 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0156250 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0078125 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0078125 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 26) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0078125 k( 27) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 28) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0156250 k( 29) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0156250 k( 30) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 31) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0156250 k( 32) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0312500 k( 33) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0312500 k( 35) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0156250 k( 36) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0156250 k( 37) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0312500 k( 39) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 40) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0156250 k( 41) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0156250 k( 43) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0156250 k( 44) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0156250 k( 45) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0078125 k( 47) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0156250 k( 48) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 49) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0156250 k( 50) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 51) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 52) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0312500 k( 53) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0312500 k( 54) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0312500 k( 55) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0156250 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k( 59) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0156250 k( 60) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 61) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0078125 k( 62) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0156250 k( 63) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0156250 k( 64) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 65) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0078125 k( 67) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0156250 k( 68) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0156250 k( 69) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0156250 k( 70) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 71) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 72) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 73) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 74) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 75) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 27119 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7205 G-vectors FFT dimensions: ( 24, 24, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 58, 30) NL pseudopotentials 0.03 Mb ( 29, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 755) G-vector shells 0.00 Mb ( 379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 58, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 21.99967, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 5.4 secs total energy = -199.30040625 Ry Harris-Foulkes estimate = -200.37650709 Ry estimated scf accuracy < 1.23448412 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 4.3 total cpu time spent up to now is 8.3 secs total energy = -197.75907375 Ry Harris-Foulkes estimate = -202.92646444 Ry estimated scf accuracy < 21.97941261 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.7 secs total energy = -200.18126318 Ry Harris-Foulkes estimate = -200.19004265 Ry estimated scf accuracy < 0.02768197 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 4.3 total cpu time spent up to now is 13.7 secs total energy = -200.19153561 Ry Harris-Foulkes estimate = -200.19292316 Ry estimated scf accuracy < 0.00413387 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.88E-05, avg # of iterations = 2.7 total cpu time spent up to now is 15.7 secs total energy = -200.19228368 Ry Harris-Foulkes estimate = -200.19230777 Ry estimated scf accuracy < 0.00004843 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 4.9 total cpu time spent up to now is 19.2 secs total energy = -200.19235930 Ry Harris-Foulkes estimate = -200.19236013 Ry estimated scf accuracy < 0.00000241 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.5 total cpu time spent up to now is 21.2 secs total energy = -200.19235951 Ry Harris-Foulkes estimate = -200.19235963 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.8 total cpu time spent up to now is 23.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 913 PWs) bands (ev): 5.3452 5.3452 6.9495 6.9495 7.0530 7.0530 9.2654 9.2654 9.3443 9.3443 10.1354 10.1354 14.6809 14.6809 14.8332 14.8332 15.5485 15.5485 15.5591 15.5591 15.7602 15.7602 21.1363 21.1363 23.0611 23.0611 23.7647 23.7647 28.0864 28.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1188 ( 897 PWs) bands (ev): 5.6038 5.6038 6.9865 6.9865 7.1732 7.1732 9.2387 9.2387 9.3425 9.3425 10.1142 10.1142 14.6044 14.6044 14.8214 14.8214 15.3876 15.3876 15.4741 15.4741 15.6590 15.6590 19.7898 19.7898 23.3184 23.3184 24.3171 24.3171 29.5798 29.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2376 ( 900 PWs) bands (ev): 6.2390 6.2390 7.0763 7.0763 7.5754 7.5754 9.2237 9.2237 9.3235 9.3235 10.0847 10.0847 14.4129 14.4129 14.6059 14.6059 15.0539 15.0539 15.2109 15.2109 15.5191 15.5191 17.3212 17.3212 24.6800 24.6800 25.7977 25.7977 29.9771 29.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3564 ( 892 PWs) bands (ev): 6.7663 6.7663 7.1664 7.1664 8.2957 8.2957 9.2857 9.2857 9.5387 9.5387 10.0863 10.0863 13.2827 13.2827 14.2122 14.2122 14.7892 14.7892 14.9608 14.9608 15.4156 15.4156 16.0025 16.0025 26.6449 26.6449 27.8830 27.8830 30.0609 30.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4752 ( 876 PWs) bands (ev): 6.9226 6.9226 7.2036 7.2036 8.5874 8.5874 9.2657 9.2657 10.0954 10.0954 10.5377 10.5377 11.6679 11.6679 14.1262 14.1262 14.6928 14.6928 14.8663 14.8663 15.3747 15.3747 15.8182 15.8182 28.1666 28.1666 29.9097 29.9098 29.9596 29.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.0000 ( 906 PWs) bands (ev): 5.6525 5.6525 7.0489 7.0489 7.1409 7.1409 9.2354 9.2354 9.3185 9.3185 10.0723 10.0723 14.6669 14.6669 14.8024 14.8024 15.3511 15.3511 15.4541 15.4541 15.6373 15.6373 21.0152 21.0152 22.3095 22.3095 24.0188 24.0188 28.4308 28.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.1188 ( 901 PWs) bands (ev): 5.9043 5.9043 7.0918 7.0918 7.2437 7.2437 9.2072 9.2072 9.3091 9.3091 10.0394 10.0394 14.6171 14.6171 14.7952 14.7952 15.1810 15.1810 15.3415 15.3415 15.6414 15.6414 20.3363 20.3363 21.8700 21.8700 24.4159 24.4159 30.1176 30.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.2376 ( 897 PWs) bands (ev): 6.4962 6.4962 7.1802 7.1802 7.6170 7.6170 9.1625 9.1625 9.3271 9.3271 9.9818 9.9818 14.4662 14.4662 14.5705 14.5705 14.9522 14.9522 15.1398 15.1398 15.5787 15.5787 17.8222 17.8222 23.0083 23.0083 25.7316 25.7316 29.9863 29.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.3564 ( 889 PWs) bands (ev): 6.9304 6.9304 7.2691 7.2691 8.2196 8.2196 9.1206 9.1206 9.7260 9.7260 10.0299 10.0299 13.3903 13.3903 14.3424 14.3424 14.8528 14.8528 15.0208 15.0208 15.4696 15.4696 16.1738 16.1738 24.6441 24.6441 27.6230 27.6230 28.7605 28.7606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.4752 ( 874 PWs) bands (ev): 7.0469 7.0469 7.3082 7.3082 8.4370 8.4370 9.0914 9.0914 9.8836 9.8836 11.1722 11.1722 11.6777 11.6777 14.2785 14.2785 14.8021 14.8021 14.9800 14.9800 15.4162 15.4162 15.8456 15.8456 26.0530 26.0530 27.1885 27.1885 29.4560 29.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 892 PWs) bands (ev): 6.3949 6.3949 7.1909 7.1909 7.5675 7.5675 9.1718 9.1718 9.2933 9.2933 9.9757 9.9757 14.4931 14.4931 14.7446 14.7446 14.9488 14.9488 15.1649 15.1649 15.4729 15.4729 18.3701 18.3701 23.7138 23.7138 25.6042 25.6042 28.5625 28.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.1188 ( 896 PWs) bands (ev): 6.5854 6.5854 7.2690 7.2690 7.6233 7.6233 9.1330 9.1330 9.3061 9.3061 9.9139 9.9139 14.5083 14.5083 14.7139 14.7139 14.8644 14.8644 15.1148 15.1148 15.5523 15.5523 18.7618 18.7618 21.9077 21.9077 25.8391 25.8391 29.8921 29.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2376 ( 899 PWs) bands (ev): 6.8981 6.8981 7.3639 7.3639 8.0309 8.0309 9.0620 9.0620 9.4327 9.4327 9.8020 9.8020 14.3844 14.3844 14.6775 14.6775 14.7873 14.7873 15.1035 15.1035 15.6260 15.6260 18.6602 18.6602 20.2204 20.2204 26.8594 26.8594 28.0975 28.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.3564 ( 895 PWs) bands (ev): 7.0586 7.0586 7.3335 7.3335 8.5607 8.5607 9.0037 9.0037 9.6324 9.6324 10.3267 10.3267 13.7217 13.7217 14.6170 14.6170 14.8861 14.8861 15.1988 15.1988 15.5817 15.5817 16.6122 16.6122 21.4891 21.4891 25.7247 25.7247 28.5466 28.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.4752 ( 906 PWs) bands (ev): 7.1082 7.1082 7.3025 7.3025 8.6843 8.6843 8.9784 8.9784 9.6177 9.6177 11.6908 11.6908 12.4079 12.4079 14.6144 14.6144 14.9540 14.9540 15.2795 15.2795 15.5142 15.5142 15.9051 15.9051 22.6796 22.6796 24.2025 24.2025 30.0864 30.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0000 ( 898 PWs) bands (ev): 6.9409 6.9409 7.3106 7.3106 8.2981 8.2981 9.1976 9.1976 9.6356 9.6356 9.9664 9.9664 13.8460 13.8460 14.2871 14.2871 14.6422 14.6422 14.9032 14.9032 15.3430 15.3430 16.4847 16.4847 25.9043 25.9043 27.8194 27.8194 28.8290 28.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1188 ( 896 PWs) bands (ev): 7.0117 7.0117 7.3759 7.3759 8.2791 8.2791 9.0890 9.0890 9.7576 9.7576 10.0021 10.0021 13.8590 13.8590 14.3880 14.3880 14.7258 14.7258 14.9800 14.9800 15.4166 15.4166 16.6295 16.6295 23.7032 23.7032 27.7933 27.7933 28.3378 28.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.2376 ( 895 PWs) bands (ev): 7.0734 7.0734 7.3145 7.3145 8.6242 8.6242 8.9979 8.9979 9.6592 9.6592 10.4293 10.4293 13.9928 13.9928 14.5994 14.5994 14.8145 14.8145 15.1764 15.1764 15.5627 15.5627 16.9584 16.9584 20.8824 20.8824 25.4518 25.4518 28.6981 28.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.3564 ( 898 PWs) bands (ev): 7.0520 7.0520 7.1369 7.1369 8.8048 8.8048 9.0698 9.0698 9.8918 9.8918 11.2206 11.2206 14.1323 14.1323 14.6920 14.6920 14.8727 14.8727 15.4106 15.4106 15.6428 15.6428 16.6149 16.6149 19.5720 19.5720 23.1095 23.1095 29.7842 29.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.4752 ( 902 PWs) bands (ev): 6.9780 6.9780 7.1178 7.1178 8.7852 8.7852 9.0585 9.0585 10.0809 10.0809 12.1226 12.1226 13.7049 13.7049 14.8314 14.8314 14.9634 14.9634 15.5537 15.5537 15.6092 15.6092 15.8938 15.8938 19.8820 19.8820 21.8837 21.8837 30.3781 30.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0000 ( 880 PWs) bands (ev): 7.0783 7.0783 7.3561 7.3561 8.5270 8.5270 9.1595 9.1595 9.9815 9.9815 10.7797 10.7797 12.3474 12.3474 14.1869 14.1869 14.5331 14.5331 14.8064 14.8064 15.2904 15.2904 16.1557 16.1557 27.6275 27.6275 29.1544 29.1544 29.6832 29.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.1188 ( 890 PWs) bands (ev): 7.1141 7.1141 7.4075 7.4075 8.4655 8.4655 9.0441 9.0441 9.8358 9.8358 11.3180 11.3180 12.3303 12.3303 14.3113 14.3113 14.6229 14.6229 14.9407 14.9407 15.3491 15.3491 16.1592 16.1592 25.2738 25.2738 26.4188 26.4188 29.8038 29.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2376 ( 898 PWs) bands (ev): 7.1232 7.1232 7.2650 7.2650 8.7277 8.7277 8.9656 8.9656 9.6554 9.6554 12.2974 12.2974 12.4601 12.4601 14.5967 14.5967 14.7866 14.7866 15.2476 15.2476 15.4892 15.4892 16.1422 16.1422 22.1699 22.1699 23.7288 23.7288 30.1858 30.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.3564 ( 906 PWs) bands (ev): 6.9573 6.9573 7.1265 7.1265 8.7685 8.7685 9.0546 9.0546 10.0669 10.0669 12.5454 12.5454 13.6290 13.6290 14.7906 14.7906 14.8876 14.8876 15.5246 15.5246 15.6252 15.6252 15.9948 15.9948 19.7052 19.7052 21.7162 21.7162 30.3245 30.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.4752 ( 916 PWs) bands (ev): 6.8386 6.8386 7.1159 7.1159 8.7385 8.7385 9.0148 9.0148 10.4435 10.4435 12.8877 12.8877 14.0893 14.0893 14.9324 14.9324 14.9678 14.9678 15.6020 15.6020 15.6601 15.6601 15.7494 15.7494 18.7031 18.7031 20.9236 20.9236 30.2990 30.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250-0.0000 ( 903 PWs) bands (ev): 5.9588 5.9588 7.1594 7.1594 7.1987 7.1987 9.2258 9.2258 9.2627 9.2627 9.9946 9.9946 14.7044 14.7044 14.7538 14.7538 15.1582 15.1582 15.3320 15.3320 15.6351 15.6351 21.2591 21.2591 22.2076 22.2076 23.0228 23.0228 28.6736 28.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1188 ( 892 PWs) bands (ev): 6.2096 6.2096 7.1935 7.1935 7.2946 7.2946 9.1904 9.1904 9.2563 9.2563 9.9484 9.9484 14.6607 14.6607 14.7615 14.7615 15.0165 15.0165 15.4075 15.4075 15.4949 15.4949 20.7802 20.7802 22.1366 22.1366 22.6909 22.6909 30.7337 30.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2376 ( 898 PWs) bands (ev): 6.7736 6.7736 7.2557 7.2557 7.6542 7.6542 9.1202 9.1202 9.3084 9.3084 9.8702 9.8702 14.5224 14.5224 14.5899 14.5899 14.9532 14.9532 15.1577 15.1577 15.4628 15.4628 18.2853 18.2853 23.0255 23.0255 23.8772 23.8772 30.8374 30.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3564 ( 890 PWs) bands (ev): 7.1387 7.1387 7.3126 7.3126 8.1948 8.1948 9.0361 9.0361 9.6490 9.6490 10.1096 10.1096 13.5272 13.5272 14.4617 14.4617 14.8300 14.8300 15.1373 15.1373 15.4458 15.4458 16.4530 16.4530 24.4620 24.4620 25.5435 25.5435 28.7346 28.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1685 0.1685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.4752 ( 888 PWs) bands (ev): 7.2326 7.2326 7.3348 7.3348 8.3740 8.3740 8.9894 8.9894 9.7042 9.7042 11.5204 11.5204 11.7892 11.7892 14.4199 14.4199 14.7340 14.7340 15.2527 15.2527 15.4466 15.4466 15.9253 15.9253 25.6970 25.6970 27.0419 27.0422 27.2837 27.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500-0.0000 ( 897 PWs) bands (ev): 6.6702 6.6702 7.2638 7.2638 7.6117 7.6117 9.1238 9.1238 9.2883 9.2883 9.8655 9.8655 14.5742 14.5742 14.7161 14.7161 14.8946 14.8946 15.0772 15.0772 15.5499 15.5499 18.8090 18.8090 23.0652 23.0652 24.4527 24.4527 28.7288 28.7288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1188 ( 895 PWs) bands (ev): 6.8697 6.8697 7.3259 7.3259 7.6628 7.6628 9.0981 9.0981 9.2851 9.2851 9.7987 9.7987 14.5896 14.5896 14.7303 14.7303 14.8760 14.8760 15.1105 15.1105 15.4765 15.4765 19.1965 19.1965 22.1742 22.1742 23.6928 23.6928 30.5272 30.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2376 ( 893 PWs) bands (ev): 7.1469 7.1469 7.4016 7.4016 8.0695 8.0695 9.0552 9.0552 9.3663 9.3663 9.7193 9.7193 14.5056 14.5056 14.7355 14.7355 14.8605 14.8605 15.1435 15.1435 15.4442 15.4442 19.1867 19.1867 20.4202 20.4202 24.4773 24.4773 28.3657 28.3657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3564 ( 899 PWs) bands (ev): 7.2491 7.2491 7.3673 7.3673 8.5465 8.5465 8.9914 8.9914 9.4754 9.4754 10.4133 10.4133 13.8516 13.8516 14.6765 14.6765 14.8436 14.8436 15.3642 15.3642 15.4785 15.4785 17.0710 17.0710 21.6896 21.6896 25.6117 25.6117 26.1410 26.1410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.4752 ( 898 PWs) bands (ev): 7.2676 7.2676 7.3460 7.3460 8.6532 8.6532 8.9560 8.9560 9.4728 9.4728 11.7015 11.7015 12.6481 12.6481 14.6992 14.6992 14.7599 14.7599 15.4470 15.4470 15.7735 15.7735 16.1423 16.1423 22.8681 22.8681 24.3106 24.3106 27.3326 27.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750-0.0000 ( 899 PWs) bands (ev): 7.1286 7.1286 7.3481 7.3481 8.2434 8.2434 9.0285 9.0285 9.7032 9.7032 10.0449 10.0449 13.8945 13.8945 14.4318 14.4318 14.7662 14.7662 14.9643 14.9643 15.4134 15.4134 16.6585 16.6585 24.8219 24.8219 26.5377 26.5377 28.6766 28.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1188 ( 895 PWs) bands (ev): 7.2079 7.2079 7.3952 7.3952 8.2623 8.2623 8.9896 8.9896 9.6084 9.6084 10.1926 10.1926 13.9641 13.9641 14.5147 14.5147 14.7222 14.7222 15.0984 15.0984 15.4503 15.4503 16.8886 16.8886 23.7881 23.7881 25.4521 25.4521 28.3885 28.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2376 ( 893 PWs) bands (ev): 7.2353 7.2353 7.3649 7.3649 8.5927 8.5927 8.9789 8.9789 9.5015 9.5015 10.5515 10.5515 14.1174 14.1174 14.6109 14.6109 14.7980 14.7980 15.3510 15.3510 15.5188 15.5188 17.4218 17.4218 21.0411 21.0411 25.4796 25.4796 26.1184 26.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3564 ( 900 PWs) bands (ev): 7.1111 7.1111 7.2963 7.2963 8.7627 8.7627 8.9612 8.9612 9.8691 9.8691 11.2832 11.2832 14.1456 14.1456 14.5110 14.5110 14.9582 14.9582 15.5443 15.5443 15.7311 15.7311 17.3390 17.3390 19.6266 19.6266 23.2208 23.2208 27.0065 27.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.4752 ( 902 PWs) bands (ev): 7.0280 7.0280 7.2872 7.2872 8.7648 8.7648 8.9192 8.9192 10.0748 10.0748 12.1542 12.1542 13.6388 13.6388 14.5526 14.5526 15.0025 15.0025 15.5704 15.5704 16.1891 16.1891 16.4441 16.4441 20.0193 20.0193 21.9528 21.9528 28.1863 28.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2806 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 886 PWs) bands (ev): 7.2321 7.2321 7.3810 7.3810 8.4354 8.4354 8.9703 8.9703 9.7627 9.7627 11.4015 11.4015 12.3391 12.3391 14.3554 14.3554 14.7226 14.7226 14.8994 14.8994 15.3463 15.3463 16.1675 16.1675 26.3408 26.3408 27.5257 27.5257 28.4761 28.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.1188 ( 894 PWs) bands (ev): 7.2734 7.2734 7.4180 7.4180 8.4290 8.4290 8.9230 8.9230 9.6415 9.6415 11.7821 11.7821 12.3340 12.3340 14.4632 14.4632 14.6213 14.6213 15.2133 15.2133 15.4117 15.4117 16.2048 16.2048 25.2419 25.2419 26.4472 26.4472 27.3135 27.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.2376 ( 896 PWs) bands (ev): 7.2222 7.2222 7.3533 7.3533 8.6767 8.6767 8.9394 8.9394 9.5147 9.5147 12.3188 12.3188 12.6902 12.6902 14.5715 14.5715 14.7367 14.7367 15.5061 15.5061 15.7538 15.7538 16.3174 16.3174 22.3371 22.3371 23.8178 23.8178 27.5919 27.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.3564 ( 898 PWs) bands (ev): 7.0059 7.0059 7.2917 7.2917 8.7361 8.7361 8.9318 8.9318 10.0523 10.0523 12.5639 12.5639 13.5919 13.5919 14.4463 14.4463 14.9729 14.9729 15.6316 15.6316 16.2066 16.2066 16.4976 16.4976 19.8195 19.8195 21.7707 21.7707 28.3141 28.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.4752 ( 900 PWs) bands (ev): 6.9004 6.9004 7.2757 7.2757 8.7294 8.7294 8.8713 8.8713 10.4361 10.4361 12.9380 12.9380 13.8359 13.8359 14.3747 14.3747 15.0481 15.0481 15.6915 15.6915 16.3696 16.3696 16.7029 16.7029 18.6868 18.6868 20.9322 20.9322 29.1435 29.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 902 PWs) bands (ev): 7.0940 7.0940 7.3685 7.3685 8.0375 8.0375 9.0168 9.0168 9.4020 9.4020 9.7011 9.7011 14.5901 14.5901 14.7743 14.7743 14.8008 14.8008 15.0118 15.0118 15.6207 15.6207 19.2951 19.2951 20.6384 20.6384 25.5058 25.5058 28.3920 28.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1188 ( 898 PWs) bands (ev): 7.2494 7.2494 7.4089 7.4089 8.1000 8.1000 9.0297 9.0297 9.3387 9.3387 9.6724 9.6724 14.6531 14.6531 14.7830 14.7830 14.8789 14.8789 15.0766 15.0766 15.4638 15.4638 19.7871 19.7871 20.7847 20.7847 23.3491 23.3491 29.1141 29.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2376 ( 897 PWs) bands (ev): 7.3709 7.3709 7.4729 7.4729 8.4884 8.4884 9.0317 9.0317 9.3320 9.3320 9.7371 9.7371 14.6114 14.6114 14.6959 14.6959 15.1167 15.1167 15.2196 15.2196 15.3531 15.3531 20.2416 20.2416 21.0682 21.0682 21.4072 21.4072 28.4182 28.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3564 ( 899 PWs) bands (ev): 7.3285 7.3285 7.4585 7.4585 8.7717 8.7717 8.9890 8.9890 9.3968 9.3968 10.6649 10.6649 14.0404 14.0404 14.5735 14.5735 15.0738 15.0738 15.3686 15.3686 15.8392 15.8392 17.9841 17.9841 22.0644 22.0644 22.8682 22.8682 25.9447 25.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4752 ( 898 PWs) bands (ev): 7.2812 7.2812 7.4553 7.4553 8.7681 8.7681 9.0352 9.0352 9.3896 9.3896 11.8108 11.8108 13.1288 13.1288 14.5164 14.5164 15.0447 15.0447 15.4530 15.4530 16.4600 16.4600 16.7393 16.7393 23.0359 23.0359 24.1444 24.1444 24.7781 24.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1079 0.1079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 900 PWs) bands (ev): 7.2219 7.2219 7.3316 7.3316 8.5953 8.5953 8.9197 8.9197 9.4967 9.4967 10.5365 10.5365 14.1082 14.1082 14.7309 14.7309 14.9519 14.9519 15.1171 15.1171 15.5598 15.5598 17.0911 17.0911 21.7607 21.7607 26.3120 26.3120 27.3183 27.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1188 ( 902 PWs) bands (ev): 7.2696 7.2696 7.4068 7.4068 8.6161 8.6161 8.9324 8.9324 9.4049 9.4049 10.6168 10.6168 14.1799 14.1799 14.6976 14.6976 14.8911 14.8911 15.3367 15.3367 15.5205 15.5205 17.5021 17.5021 21.8984 21.8984 24.8194 24.8194 26.5093 26.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2376 ( 899 PWs) bands (ev): 7.2773 7.2773 7.4587 7.4587 8.7429 8.7429 9.0535 9.0535 9.3923 9.3923 10.8580 10.8580 14.2513 14.2513 14.4880 14.4880 15.0722 15.0722 15.4669 15.4669 15.8294 15.8294 18.3935 18.3935 21.5155 21.5155 22.8382 22.8382 25.8771 25.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3564 ( 904 PWs) bands (ev): 7.1910 7.1910 7.4077 7.4077 8.6555 8.6555 9.1489 9.1489 9.8875 9.8875 11.4960 11.4960 14.0669 14.0669 14.2701 14.2701 15.2363 15.2363 15.5254 15.5254 16.4607 16.4607 18.8239 18.8239 19.8937 19.8937 23.5267 23.5267 23.8540 23.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.1034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.4752 ( 900 PWs) bands (ev): 7.1290 7.1290 7.3896 7.3896 8.6038 8.6038 9.1634 9.1634 10.0953 10.0953 12.2814 12.2814 13.5319 13.5319 14.2392 14.2392 15.2773 15.2773 15.5835 15.5835 17.1868 17.1868 17.5969 17.5969 20.5863 20.5863 22.2429 22.2429 25.0764 25.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 894 PWs) bands (ev): 7.2204 7.2204 7.3202 7.3202 8.7112 8.7112 8.8660 8.8660 9.4941 9.4941 12.3510 12.3510 12.6346 12.6346 14.7371 14.7371 15.0192 15.0192 15.1905 15.1905 15.4820 15.4820 16.1803 16.1803 23.0858 23.0858 24.6222 24.6222 28.9069 28.9070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.1188 ( 902 PWs) bands (ev): 7.2284 7.2284 7.4100 7.4100 8.7104 8.7104 8.8849 8.8849 9.4130 9.4130 12.3510 12.3510 12.8026 12.8026 14.6682 14.6682 14.8336 14.8336 15.5041 15.5041 15.7756 15.7756 16.3476 16.3476 23.1990 23.1990 24.6743 24.6743 26.4984 26.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2376 ( 896 PWs) bands (ev): 7.2044 7.2044 7.4447 7.4447 8.7043 8.7043 9.1378 9.1378 9.3867 9.3867 12.3929 12.3929 13.1804 13.1804 14.4169 14.4169 15.0512 15.0512 15.5849 15.5849 16.5146 16.5146 16.8677 16.8677 22.6922 22.6922 23.9150 23.9150 24.6894 24.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.3564 ( 900 PWs) bands (ev): 7.0989 7.0989 7.3834 7.3834 8.5864 8.5864 9.1835 9.1835 10.0644 10.0644 12.6376 12.6376 13.5335 13.5335 14.1248 14.1248 15.2542 15.2542 15.6598 15.6598 17.2815 17.2815 17.6448 17.6448 20.3344 20.3344 22.0164 22.0164 25.2673 25.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.4752 ( 908 PWs) bands (ev): 7.0320 7.0320 7.3609 7.3609 8.5323 8.5323 9.1789 9.1789 10.4425 10.4425 13.0581 13.0581 13.5323 13.5323 13.8834 13.8834 15.3229 15.3229 15.7073 15.7073 17.8901 17.8901 18.4439 18.4439 18.6940 18.6940 21.0312 21.0312 26.3034 26.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 904 PWs) bands (ev): 7.0159 7.0159 7.2755 7.2755 8.7514 8.7514 8.9020 8.9020 9.9117 9.9117 11.4822 11.4822 14.3863 14.3863 14.8655 14.8655 15.0429 15.0429 15.3727 15.3727 15.6421 15.6421 16.9259 16.9259 20.0323 20.0323 23.7630 23.7630 28.4660 28.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1188 ( 895 PWs) bands (ev): 7.0531 7.0531 7.3635 7.3635 8.7882 8.7882 8.8319 8.8319 9.9135 9.9135 11.5119 11.5119 14.3162 14.3162 14.6341 14.6341 15.1083 15.1083 15.5866 15.5866 15.7270 15.7270 17.5893 17.5893 20.0818 20.0818 23.8481 23.8481 25.9411 25.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2376 ( 910 PWs) bands (ev): 7.1275 7.1275 7.3961 7.3961 8.6004 8.6004 9.2203 9.2203 9.9394 9.9394 11.6512 11.6512 14.1541 14.1541 14.3006 14.3006 15.2985 15.2985 15.5794 15.5794 16.4730 16.4730 19.0046 19.0046 20.2920 20.2920 23.0115 23.0115 24.1270 24.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0445 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3564 ( 907 PWs) bands (ev): 7.1718 7.1718 7.2813 7.2813 8.4239 8.4239 9.8420 9.8420 10.0133 10.0133 12.0827 12.0827 13.8542 13.8542 14.0643 14.0643 15.5094 15.5094 15.5883 15.5883 17.3353 17.3353 20.2159 20.2159 20.7728 20.7728 21.1307 21.1307 23.7129 23.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.4752 ( 906 PWs) bands (ev): 7.1680 7.1680 7.2286 7.2286 8.3637 8.3637 9.9552 9.9552 10.1978 10.1978 12.6354 12.6354 13.4640 13.4640 13.9577 13.9577 15.5891 15.5891 15.6075 15.6075 18.0835 18.0835 19.0002 19.0002 21.4642 21.4642 22.2775 22.2775 22.7697 22.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 892 PWs) bands (ev): 6.9001 6.9001 7.2650 7.2650 8.7198 8.7198 8.8532 8.8532 10.1529 10.1529 12.6968 12.6968 13.9370 13.9370 15.0409 15.0409 15.1302 15.1302 15.5235 15.5235 15.6158 15.6158 16.0907 16.0907 20.2926 20.2926 22.3679 22.3679 29.1977 29.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.1188 ( 904 PWs) bands (ev): 6.9419 6.9419 7.3454 7.3454 8.7297 8.7297 8.8189 8.8189 10.1539 10.1539 12.6919 12.6919 13.7959 13.7959 14.6144 14.6144 15.1524 15.1524 15.6595 15.6595 16.2534 16.2534 16.5831 16.5831 20.4069 20.4069 22.4115 22.4115 27.2517 27.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2376 ( 906 PWs) bands (ev): 7.0322 7.0322 7.3673 7.3673 8.5307 8.5307 9.2426 9.2426 10.1711 10.1711 12.7083 12.7083 13.6044 13.6044 14.2170 14.2170 15.3353 15.3353 15.6960 15.6960 17.2974 17.2974 17.7000 17.7000 20.8533 20.8533 22.5727 22.5727 24.5129 24.5129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.3564 ( 910 PWs) bands (ev): 7.0955 7.0955 7.2520 7.2520 8.3540 8.3540 9.9227 9.9227 10.2594 10.2594 12.8544 12.8544 13.5041 13.5041 13.8912 13.8912 15.5308 15.5308 15.7202 15.7202 18.2424 18.2424 19.0147 19.0147 21.2848 21.2848 22.2472 22.2472 22.7491 22.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.4752 ( 908 PWs) bands (ev): 7.1036 7.1036 7.1962 7.1962 8.2946 8.2946 10.0939 10.0939 10.4780 10.4780 13.0998 13.0998 13.4697 13.4697 13.6158 13.6158 15.6093 15.6093 15.7381 15.7381 18.9074 18.9074 19.7534 19.7534 20.5051 20.5051 21.4146 21.4146 23.2378 23.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 896 PWs) bands (ev): 6.7568 6.7568 7.2449 7.2449 8.6891 8.6891 8.7715 8.7715 10.6071 10.6071 13.2433 13.2433 14.4158 14.4158 15.1648 15.1648 15.3164 15.3164 15.6265 15.6265 15.6685 15.6685 15.8168 15.8168 19.0729 19.0729 21.4484 21.4484 29.1935 29.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1188 ( 916 PWs) bands (ev): 6.8098 6.8098 7.3187 7.3187 8.6727 8.6727 8.7771 8.7771 10.6076 10.6076 13.2593 13.2593 14.0285 14.0285 14.5406 14.5406 15.2398 15.2398 15.7837 15.7837 16.4348 16.4348 16.8314 16.8314 19.0582 19.0582 21.4486 21.4486 28.1639 28.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4359 0.4359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2376 ( 900 PWs) bands (ev): 6.9292 6.9292 7.3356 7.3356 8.4575 8.4575 9.2443 9.2443 10.6157 10.6157 13.2610 13.2610 13.6330 13.6330 13.9671 13.9671 15.4105 15.4105 15.7954 15.7954 17.9248 17.9248 18.5132 18.5132 19.0512 19.0512 21.4993 21.4993 25.6725 25.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3564 ( 912 PWs) bands (ev): 7.0271 7.0271 7.2209 7.2209 8.2843 8.2843 10.0222 10.0222 10.6314 10.6314 13.1416 13.1416 13.5217 13.5217 13.6563 13.6563 15.5983 15.5983 15.8033 15.8033 19.1520 19.1520 19.6724 19.6724 20.4589 20.4589 21.7129 21.7129 23.1816 23.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4752 ( 928 PWs) bands (ev): 7.0572 7.0572 7.1576 7.1576 8.2287 8.2287 10.4400 10.4400 10.6398 10.6398 13.0585 13.0585 13.5154 13.5154 13.5579 13.5579 15.6815 15.6815 15.8063 15.8063 19.3075 19.3075 20.7508 20.7508 21.9585 21.9585 22.1303 22.1303 22.4080 22.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.4313 ev ! total energy = -200.19235959 Ry Harris-Foulkes estimate = -200.19235960 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.61953537 Ry hartree contribution = 31.67091649 Ry xc contribution = -73.99043632 Ry ewald contribution = -154.25322968 Ry smearing contrib. (-TS) = -0.00007471 Ry convergence has been achieved in 8 iterations Writing output data file NiHg.save init_run : 0.80s CPU 0.85s WALL ( 1 calls) electrons : 19.58s CPU 20.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.59s CPU 17.15s WALL ( 8 calls) sum_band : 2.67s CPU 2.74s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.30s CPU 0.32s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1275 calls) cegterg : 16.27s CPU 16.59s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.20s WALL ( 600 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 7.54s CPU 7.63s WALL ( 2828 calls) s_psi : 0.42s CPU 0.45s WALL ( 2828 calls) g_psi : 0.01s CPU 0.01s WALL ( 2153 calls) cdiaghg : 7.67s CPU 7.84s WALL ( 2753 calls) cegterg:over : 0.36s CPU 0.43s WALL ( 2153 calls) cegterg:upda : 0.29s CPU 0.29s WALL ( 2153 calls) cegterg:last : 0.16s CPU 0.13s WALL ( 637 calls) cdiaghg:chol : 0.42s CPU 0.40s WALL ( 2753 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 2753 calls) cdiaghg:para : 0.56s CPU 0.51s WALL ( 5506 calls) Called by h_psi: h_psi:vloc : 6.52s CPU 6.61s WALL ( 2828 calls) h_psi:vnl : 1.01s CPU 1.01s WALL ( 2828 calls) add_vuspsi : 0.59s CPU 0.61s WALL ( 2828 calls) General routines calbec : 0.54s CPU 0.51s WALL ( 3428 calls) fft : 0.03s CPU 0.04s WALL ( 263 calls) ffts : 0.01s CPU 0.00s WALL ( 68 calls) fftw : 7.04s CPU 7.12s WALL ( 250568 calls) interpolate : 0.02s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 4.60s CPU 4.61s WALL ( 250899 calls) PWSCF : 23.41s CPU 25.71s WALL This run was terminated on: 19:42: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=