Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:49:40 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 20 5 1959 1078 163 Max 30 21 6 1974 1095 178 Sum 1069 733 211 70851 39057 6205 bravais-lattice index = 14 lattice parameter (alat) = 7.5661 a.u. unit-cell volume = 926.2113 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.566085 celldm(2)= 1.000000 celldm(3)= 2.469254 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.469254 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.404981 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2346271 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2346271 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1349935), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1349935), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1349935), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1349935), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1349935), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1349935), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1349935), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1349935), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1349935), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1349935), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1349935), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1349935), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 70851 G-vectors FFT dimensions: ( 40, 40, 100) Smooth grid: 39057 G-vectors FFT dimensions: ( 36, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 266, 82) NL pseudopotentials 0.55 Mb ( 133, 272) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 1970) G-vector shells 0.01 Mb ( 967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 266, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.98819, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 47.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 12.7 secs total energy = -573.64163891 Ry Harris-Foulkes estimate = -575.84992248 Ry estimated scf accuracy < 2.62691324 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 9.7 total cpu time spent up to now is 26.2 secs total energy = -562.26697724 Ry Harris-Foulkes estimate = -587.22355291 Ry estimated scf accuracy < 193.40447288 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 6.6 total cpu time spent up to now is 35.9 secs total energy = -575.54152750 Ry Harris-Foulkes estimate = -575.69363842 Ry estimated scf accuracy < 0.37812586 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 3.5 total cpu time spent up to now is 41.7 secs total energy = -575.58604159 Ry Harris-Foulkes estimate = -575.62685465 Ry estimated scf accuracy < 0.36926651 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.9 secs total energy = -575.56129059 Ry Harris-Foulkes estimate = -575.59518984 Ry estimated scf accuracy < 0.17522726 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 50.5 secs total energy = -575.55330194 Ry Harris-Foulkes estimate = -575.56730678 Ry estimated scf accuracy < 0.06122146 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-05, avg # of iterations = 8.2 total cpu time spent up to now is 58.4 secs total energy = -575.55735417 Ry Harris-Foulkes estimate = -575.56148230 Ry estimated scf accuracy < 0.00987957 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 6.7 total cpu time spent up to now is 67.0 secs total energy = -575.56122082 Ry Harris-Foulkes estimate = -575.56125385 Ry estimated scf accuracy < 0.00010970 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.61E-07, avg # of iterations = 5.9 total cpu time spent up to now is 75.4 secs total energy = -575.56130902 Ry Harris-Foulkes estimate = -575.56132165 Ry estimated scf accuracy < 0.00002651 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 3.5 total cpu time spent up to now is 80.8 secs total energy = -575.56131267 Ry Harris-Foulkes estimate = -575.56131312 Ry estimated scf accuracy < 0.00000116 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 4.8 total cpu time spent up to now is 89.5 secs total energy = -575.56131350 Ry Harris-Foulkes estimate = -575.56131355 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 2.2 total cpu time spent up to now is 94.6 secs total energy = -575.56131353 Ry Harris-Foulkes estimate = -575.56131354 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.5 total cpu time spent up to now is 99.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4871 PWs) bands (ev): -31.3058 -31.3058 -31.3056 -31.3056 -12.5696 -12.5696 -12.5651 -12.5651 -12.1986 -12.1986 -12.1885 -12.1885 -12.1874 -12.1874 -12.1872 -12.1872 -0.5630 -0.5630 -0.2255 -0.2255 4.9343 4.9343 5.4721 5.4721 5.5152 5.5152 5.5324 5.5324 5.5772 5.5772 6.5127 6.5127 6.7831 6.7831 6.8100 6.8100 6.8333 6.8333 6.8660 6.8660 6.9919 6.9919 7.3936 7.3936 7.8556 7.8556 7.9345 7.9345 7.9628 7.9628 8.0172 8.0172 8.0176 8.0176 8.4395 8.4395 8.4698 8.4698 8.4884 8.4884 8.4924 8.4924 8.7240 8.7240 9.8615 9.8615 12.0291 12.0291 12.0588 12.0588 12.1172 12.1172 12.1696 12.1696 12.4041 12.4041 12.4394 12.4394 12.6796 12.6796 12.7087 12.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1350 ( 4900 PWs) bands (ev): -31.3058 -31.3058 -31.3056 -31.3056 -12.5686 -12.5686 -12.5662 -12.5662 -12.1962 -12.1962 -12.1911 -12.1911 -12.1874 -12.1874 -12.1873 -12.1873 -0.4852 -0.4852 -0.3170 -0.3170 5.2327 5.2327 5.4827 5.4827 5.5043 5.5043 5.5437 5.5437 5.5656 5.5656 5.9459 5.9459 6.7894 6.7894 6.8029 6.8029 6.8476 6.8476 6.8597 6.8597 7.2541 7.2541 7.3899 7.3899 7.8782 7.8782 7.9283 7.9283 7.9543 7.9543 7.9953 7.9953 8.0773 8.0773 8.3419 8.3419 8.4534 8.4534 8.4776 8.4776 8.4792 8.4792 8.5010 8.5010 10.7007 10.7007 11.9796 11.9796 12.0079 12.0079 12.0099 12.0099 12.0180 12.0180 12.0404 12.0404 12.7526 12.7526 12.7693 12.7693 12.8925 12.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4872 PWs) bands (ev): -31.3050 -31.3050 -31.3047 -31.3047 -12.5731 -12.5731 -12.5691 -12.5691 -12.2003 -12.2003 -12.1956 -12.1956 -12.1932 -12.1932 -12.1886 -12.1886 -0.4191 -0.4191 -0.1006 -0.1006 5.0324 5.0324 5.3892 5.3892 5.3921 5.3921 5.5859 5.5859 5.6303 5.6303 6.3375 6.3375 6.8298 6.8298 6.8413 6.8413 6.9011 6.9011 7.0010 7.0010 7.0612 7.0612 7.4067 7.4067 7.7895 7.7895 7.8030 7.8030 7.8802 7.8802 7.9310 7.9310 8.1062 8.1062 8.4538 8.4538 8.4895 8.4895 8.4973 8.4973 8.5159 8.5159 8.7578 8.7578 9.9373 9.9373 10.9082 10.9082 11.2385 11.2385 11.4311 11.4311 11.5426 11.5426 11.9146 11.9146 12.5858 12.5858 12.6241 12.6241 13.0896 13.0896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1350 ( 4861 PWs) bands (ev): -31.3049 -31.3049 -31.3048 -31.3048 -12.5721 -12.5721 -12.5700 -12.5700 -12.1985 -12.1985 -12.1961 -12.1961 -12.1927 -12.1927 -12.1904 -12.1904 -0.3453 -0.3453 -0.1866 -0.1866 5.2690 5.2690 5.3801 5.3801 5.4323 5.4323 5.5975 5.5975 5.6186 5.6186 5.9517 5.9517 6.8283 6.8283 6.8359 6.8359 6.8982 6.8982 6.9057 6.9057 7.2882 7.2882 7.4019 7.4019 7.8047 7.8047 7.8151 7.8151 7.8949 7.8949 7.9187 7.9187 8.1266 8.1266 8.3510 8.3510 8.4675 8.4675 8.4867 8.4867 8.5099 8.5099 8.5400 8.5400 10.7290 10.7290 10.9865 10.9865 11.1146 11.1146 11.4486 11.4486 11.5027 11.5027 11.9461 11.9461 12.2324 12.2324 12.7460 12.7460 12.7856 12.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4872 PWs) bands (ev): -31.3029 -31.3029 -31.3026 -31.3026 -12.5827 -12.5827 -12.5799 -12.5799 -12.2162 -12.2162 -12.2152 -12.2152 -12.1957 -12.1957 -12.1892 -12.1892 -0.0048 -0.0048 0.2582 0.2582 4.9583 4.9583 5.0634 5.0634 5.3059 5.3059 5.8100 5.8100 5.8566 5.8566 6.1473 6.1473 6.8931 6.8931 6.9050 6.9050 6.9592 6.9592 7.0861 7.0861 7.2553 7.2553 7.4513 7.4513 7.5609 7.5609 7.7276 7.7276 7.7653 7.7653 7.7957 7.7957 8.1510 8.1510 8.4613 8.4613 8.4756 8.4756 8.5270 8.5270 8.5583 8.5583 8.9154 8.9154 9.5338 9.5338 9.8063 9.8063 10.1775 10.1775 10.4884 10.4884 10.5860 10.5860 11.3390 11.3390 12.1557 12.1557 12.9215 12.9215 13.1116 13.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1350 ( 4871 PWs) bands (ev): -31.3028 -31.3028 -31.3027 -31.3027 -12.5820 -12.5820 -12.5806 -12.5806 -12.2159 -12.2159 -12.2154 -12.2154 -12.1941 -12.1941 -12.1908 -12.1908 0.0570 0.0570 0.1881 0.1881 4.9754 4.9754 5.0187 5.0187 5.5309 5.5309 5.8218 5.8218 5.8440 5.8440 5.9450 5.9450 6.9021 6.9021 6.9084 6.9084 6.9706 6.9706 7.0272 7.0272 7.3177 7.3177 7.4001 7.4001 7.6475 7.6475 7.7236 7.7236 7.7670 7.7670 7.7901 7.7901 8.1743 8.1743 8.3872 8.3872 8.4681 8.4681 8.4800 8.4800 8.5784 8.5784 8.6588 8.6588 9.5930 9.5930 9.7222 9.7222 10.5120 10.5120 10.5610 10.5610 10.9069 10.9069 11.5008 11.5008 11.9139 11.9139 12.2057 12.2057 13.1784 13.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4886 PWs) bands (ev): -31.3004 -31.3004 -31.3003 -31.3003 -12.5948 -12.5948 -12.5933 -12.5933 -12.2367 -12.2367 -12.2363 -12.2363 -12.1945 -12.1945 -12.1897 -12.1897 0.6108 0.6108 0.7855 0.7855 4.3353 4.3353 4.5042 4.5042 5.6406 5.6406 6.1108 6.1108 6.1510 6.1510 6.1931 6.1931 6.7455 6.7455 6.9986 6.9986 7.0306 7.0306 7.0628 7.0628 7.1872 7.1872 7.3665 7.3665 7.5229 7.5229 7.5706 7.5706 7.6259 7.6259 7.8665 7.8665 8.1388 8.1388 8.4168 8.4168 8.4215 8.4215 8.4895 8.4895 8.6067 8.6067 8.7472 8.7472 8.7712 8.7712 9.4499 9.4499 9.6430 9.6430 9.8215 9.8215 10.5046 10.5046 10.6842 10.6842 11.6784 11.6784 12.0342 12.0342 13.2476 13.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9522 0.9522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1350 ( 4887 PWs) bands (ev): -31.3004 -31.3004 -31.3003 -31.3003 -12.5945 -12.5945 -12.5937 -12.5937 -12.2366 -12.2366 -12.2364 -12.2364 -12.1933 -12.1933 -12.1909 -12.1909 0.6528 0.6528 0.7400 0.7400 4.3725 4.3725 4.4556 4.4556 5.7649 5.7649 5.9983 5.9983 6.1604 6.1604 6.1816 6.1816 6.8120 6.8120 6.9394 6.9394 7.0319 7.0319 7.0479 7.0479 7.2289 7.2289 7.3124 7.3124 7.5381 7.5381 7.5620 7.5620 7.7072 7.7072 7.8351 7.8351 8.1686 8.1686 8.3549 8.3549 8.4196 8.4196 8.4246 8.4246 8.6408 8.6408 8.7043 8.7043 8.8844 8.8844 9.1555 9.1555 9.6839 9.6839 9.7733 9.7733 10.8177 10.8177 11.0171 11.0171 11.4608 11.4608 11.9044 11.9044 13.2995 13.2995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4882 PWs) bands (ev): -31.2988 -31.2988 -31.2987 -31.2987 -12.6034 -12.6034 -12.6027 -12.6027 -12.2495 -12.2495 -12.2494 -12.2494 -12.1930 -12.1930 -12.1902 -12.1902 1.2060 1.2060 1.2758 1.2758 3.7157 3.7157 3.9525 3.9525 5.9460 5.9460 6.3087 6.3087 6.4194 6.4194 6.4916 6.4916 6.5035 6.5035 6.7357 6.7357 6.9302 6.9302 7.1336 7.1336 7.1842 7.1842 7.2695 7.2695 7.3147 7.3147 7.4001 7.4001 7.6791 7.6791 7.9653 7.9653 8.0653 8.0653 8.3089 8.3089 8.3174 8.3174 8.3781 8.3781 8.4592 8.4592 8.5373 8.5373 9.1124 9.1124 9.1736 9.1736 9.3882 9.3882 9.9165 9.9165 10.0355 10.0355 10.8714 10.8714 11.1845 11.1845 11.4084 11.4084 13.3000 13.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1350 ( 4885 PWs) bands (ev): -31.2988 -31.2988 -31.2988 -31.2988 -12.6032 -12.6032 -12.6029 -12.6029 -12.2495 -12.2495 -12.2494 -12.2494 -12.1923 -12.1923 -12.1908 -12.1908 1.2228 1.2228 1.2577 1.2577 3.7742 3.7742 3.8926 3.8926 6.0208 6.0208 6.1991 6.1991 6.4690 6.4690 6.4954 6.4954 6.5042 6.5042 6.6006 6.6006 7.0849 7.0849 7.1391 7.1391 7.1629 7.1629 7.2391 7.2391 7.3232 7.3232 7.3730 7.3730 7.7415 7.7415 7.8821 7.8821 8.1406 8.1406 8.2825 8.2825 8.3149 8.3149 8.3262 8.3262 8.4832 8.4832 8.5158 8.5158 9.2225 9.2225 9.3050 9.3050 9.3519 9.3519 9.7445 9.7445 10.0911 10.0911 10.5317 10.5317 11.4276 11.4276 11.5878 11.5878 13.3807 13.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4858 PWs) bands (ev): -31.3035 -31.3035 -31.3033 -31.3033 -12.5796 -12.5796 -12.5764 -12.5764 -12.2102 -12.2102 -12.2090 -12.2090 -12.1962 -12.1962 -12.1894 -12.1894 -0.1398 -0.1398 0.1415 0.1415 5.1172 5.1172 5.1917 5.1917 5.2114 5.2114 5.7230 5.7230 5.7793 5.7793 6.1871 6.1871 6.8620 6.8620 6.8790 6.8790 6.9554 6.9554 7.0760 7.0760 7.2202 7.2202 7.4369 7.4369 7.6111 7.6111 7.7423 7.7423 7.8175 7.8175 7.8420 7.8420 8.1437 8.1437 8.4190 8.4190 8.4544 8.4544 8.5543 8.5543 8.5709 8.5709 8.8584 8.8584 10.0788 10.0788 10.1099 10.1099 10.2918 10.2918 10.3548 10.3548 10.4436 10.4436 11.8899 11.8899 12.4202 12.4202 12.7134 12.7134 13.2335 13.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1350 ( 4865 PWs) bands (ev): -31.3034 -31.3034 -31.3033 -31.3033 -12.5788 -12.5788 -12.5772 -12.5772 -12.2098 -12.2098 -12.2092 -12.2092 -12.1946 -12.1946 -12.1912 -12.1912 -0.0740 -0.0740 0.0663 0.0663 5.1252 5.1252 5.1450 5.1450 5.4661 5.4661 5.7295 5.7295 5.7700 5.7700 5.9488 5.9488 6.8658 6.8658 6.8760 6.8760 6.9653 6.9653 7.0107 7.0107 7.3157 7.3157 7.4076 7.4076 7.6717 7.6717 7.7395 7.7395 7.8220 7.8220 7.8334 7.8334 8.1713 8.1713 8.3851 8.3851 8.4324 8.4324 8.4654 8.4654 8.5814 8.5814 8.6245 8.6245 10.1465 10.1465 10.2561 10.2561 10.3193 10.3193 10.4060 10.4060 10.8920 10.8920 12.0254 12.0254 12.1218 12.1218 12.3496 12.3496 13.0058 13.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4886 PWs) bands (ev): -31.3012 -31.3012 -31.3010 -31.3010 -12.5905 -12.5905 -12.5885 -12.5885 -12.2291 -12.2291 -12.2288 -12.2288 -12.1963 -12.1963 -12.1906 -12.1906 0.3783 0.3783 0.5885 0.5885 4.6423 4.6423 4.8013 4.8013 5.4936 5.4936 5.9003 5.9003 6.0498 6.0498 6.1390 6.1390 6.8558 6.8558 6.9257 6.9257 6.9481 6.9481 7.0881 7.0881 7.2596 7.2596 7.4019 7.4019 7.5427 7.5427 7.6513 7.6513 7.7386 7.7386 7.8328 7.8328 8.1687 8.1687 8.3561 8.3561 8.3872 8.3872 8.5662 8.5662 8.6485 8.6485 8.9764 8.9764 9.0057 9.0057 9.3640 9.3640 9.5801 9.5801 9.6275 9.6275 10.4098 10.4098 11.1292 11.1292 12.0837 12.0837 12.5897 12.5897 13.0725 13.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1350 ( 4885 PWs) bands (ev): -31.3012 -31.3012 -31.3011 -31.3011 -12.5900 -12.5900 -12.5890 -12.5890 -12.2290 -12.2290 -12.2288 -12.2288 -12.1949 -12.1949 -12.1921 -12.1921 0.4284 0.4284 0.5333 0.5333 4.6744 4.6744 4.7508 4.7508 5.6368 5.6368 5.8505 5.8505 6.0463 6.0463 6.0786 6.0786 6.8885 6.8885 6.9297 6.9297 6.9572 6.9572 7.0491 7.0491 7.2779 7.2779 7.3510 7.3510 7.5958 7.5958 7.6402 7.6402 7.7687 7.7687 7.8255 7.8255 8.2094 8.2094 8.3530 8.3530 8.3774 8.3774 8.4780 8.4780 8.6693 8.6693 8.7791 8.7791 9.0675 9.0675 9.2048 9.2048 9.5880 9.5880 9.6159 9.6159 11.0320 11.0320 11.3138 11.3138 11.8529 11.8529 12.0869 12.0869 13.2951 13.2951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4884 PWs) bands (ev): -31.2992 -31.2992 -31.2991 -31.2991 -12.6007 -12.6007 -12.5998 -12.5998 -12.2455 -12.2455 -12.2453 -12.2453 -12.1954 -12.1954 -12.1917 -12.1917 1.0088 1.0088 1.1214 1.1214 4.0607 4.0607 4.2685 4.2685 5.7898 5.7898 5.9756 5.9756 6.2681 6.2681 6.3940 6.3940 6.6199 6.6199 6.9296 6.9296 6.9482 6.9482 7.0393 7.0393 7.1266 7.1266 7.2847 7.2847 7.4131 7.4131 7.5149 7.5149 7.7642 7.7642 7.9489 7.9489 8.1334 8.1334 8.2628 8.2628 8.2955 8.2955 8.4416 8.4416 8.4825 8.4825 8.6034 8.6034 8.9044 8.9044 9.0535 9.0535 9.1368 9.1368 9.8159 9.8159 10.3283 10.3283 10.7791 10.7791 11.7098 11.7098 11.7530 11.7530 13.1099 13.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1350 ( 4889 PWs) bands (ev): -31.2992 -31.2992 -31.2991 -31.2991 -12.6005 -12.6005 -12.6000 -12.6000 -12.2455 -12.2455 -12.2453 -12.2453 -12.1944 -12.1944 -12.1926 -12.1926 1.0362 1.0362 1.0924 1.0924 4.1097 4.1097 4.2131 4.2131 5.8442 5.8442 5.9371 5.9371 6.2979 6.2979 6.3583 6.3583 6.6711 6.6711 6.8005 6.8005 7.0054 7.0054 7.0317 7.0317 7.1751 7.1751 7.2583 7.2583 7.4282 7.4282 7.4775 7.4775 7.8163 7.8163 7.9149 7.9149 8.1661 8.1661 8.2588 8.2588 8.2892 8.2892 8.3468 8.3468 8.5367 8.5367 8.5823 8.5823 9.0209 9.0209 9.0609 9.0609 9.1699 9.1699 9.4901 9.4901 10.5465 10.5465 10.9192 10.9192 11.5273 11.5273 11.8258 11.8258 13.2603 13.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5097 0.5097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4882 PWs) bands (ev): -31.2984 -31.2984 -31.2983 -31.2983 -12.6049 -12.6049 -12.6044 -12.6044 -12.2519 -12.2519 -12.2516 -12.2516 -12.1946 -12.1946 -12.1923 -12.1923 1.3638 1.3638 1.4083 1.4083 3.7192 3.7192 3.9656 3.9656 6.0256 6.0256 6.0654 6.0654 6.0872 6.0872 6.5011 6.5011 6.6750 6.6750 6.7600 6.7600 6.9393 6.9393 7.0863 7.0863 7.1943 7.1943 7.2138 7.2138 7.2603 7.2603 7.4382 7.4382 7.7700 7.7700 8.0056 8.0056 8.0968 8.0968 8.1562 8.1562 8.1826 8.1826 8.3899 8.3899 8.4429 8.4429 8.5227 8.5227 8.8799 8.8799 8.9348 8.9348 9.3962 9.3962 9.7500 9.7500 10.3018 10.3018 10.8711 10.8711 11.0995 11.0995 11.6837 11.6837 13.0605 13.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1350 ( 4891 PWs) bands (ev): -31.2984 -31.2984 -31.2983 -31.2983 -12.6048 -12.6048 -12.6046 -12.6046 -12.2519 -12.2519 -12.2517 -12.2517 -12.1941 -12.1941 -12.1929 -12.1929 1.3743 1.3743 1.3965 1.3965 3.7805 3.7805 3.9036 3.9036 6.0450 6.0450 6.0711 6.0711 6.1442 6.1442 6.3379 6.3379 6.7137 6.7137 6.7471 6.7471 6.9912 6.9912 7.0556 7.0556 7.2109 7.2109 7.2224 7.2224 7.2921 7.2921 7.3819 7.3819 7.8172 7.8172 7.9310 7.9310 8.1404 8.1404 8.1632 8.1632 8.1975 8.1975 8.3172 8.3172 8.4674 8.4674 8.5055 8.5055 8.8974 8.8974 8.9295 8.9295 9.6911 9.6911 9.8421 9.8421 10.1153 10.1153 10.3626 10.3626 11.4681 11.4681 11.7096 11.7096 13.2784 13.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4886 PWs) bands (ev): -31.2994 -31.2994 -31.2992 -31.2992 -12.5993 -12.5993 -12.5983 -12.5983 -12.2431 -12.2431 -12.2428 -12.2428 -12.1975 -12.1975 -12.1935 -12.1935 0.9246 0.9246 1.0556 1.0556 4.3180 4.3180 4.5326 4.5326 5.6360 5.6360 5.7002 5.7002 6.1996 6.1996 6.3578 6.3578 6.6777 6.6777 6.9074 6.9074 6.9562 6.9562 7.0463 7.0463 7.0901 7.0901 7.2949 7.2949 7.4378 7.4378 7.6235 7.6235 7.8899 7.8899 7.9315 7.9315 8.1241 8.1241 8.1925 8.1925 8.3021 8.3021 8.4941 8.4941 8.5588 8.5588 8.6312 8.6312 8.7617 8.7617 8.8083 8.8083 8.9655 8.9655 9.7475 9.7475 10.6491 10.6491 10.6674 10.6674 11.9614 11.9614 12.3442 12.3442 12.5072 12.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1350 ( 4882 PWs) bands (ev): -31.2993 -31.2993 -31.2993 -31.2993 -12.5991 -12.5991 -12.5985 -12.5985 -12.2431 -12.2431 -12.2428 -12.2428 -12.1965 -12.1965 -12.1944 -12.1944 0.9565 0.9565 1.0219 1.0219 4.3660 4.3660 4.4725 4.4725 5.6607 5.6607 5.6913 5.6913 6.2508 6.2508 6.3289 6.3289 6.7279 6.7279 6.8517 6.8517 6.9587 6.9587 6.9930 6.9930 7.1576 7.1576 7.2550 7.2550 7.4686 7.4686 7.5613 7.5613 7.9085 7.9085 7.9324 7.9324 8.1712 8.1712 8.2175 8.2175 8.2877 8.2877 8.4409 8.4409 8.5606 8.5606 8.6049 8.6049 8.7723 8.7723 8.7948 8.7948 9.0868 9.0868 9.4136 9.4136 10.8765 10.8765 11.0388 11.0388 11.7016 11.7016 11.9971 11.9971 12.8556 12.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4889 PWs) bands (ev): -31.2981 -31.2981 -31.2981 -31.2981 -12.6051 -12.6051 -12.6046 -12.6046 -12.2524 -12.2524 -12.2519 -12.2519 -12.1978 -12.1978 -12.1958 -12.1958 1.4021 1.4021 1.4553 1.4553 4.1009 4.1009 4.3209 4.3209 5.4228 5.4228 5.4659 5.4659 6.1873 6.1873 6.4506 6.4506 6.7751 6.7751 6.9322 6.9322 6.9469 6.9469 7.0348 7.0348 7.0784 7.0784 7.2257 7.2257 7.3169 7.3169 7.5564 7.5564 7.8001 7.8001 7.9446 7.9446 8.0570 8.0570 8.0876 8.0876 8.2677 8.2677 8.3639 8.3639 8.3886 8.3886 8.4476 8.4476 8.5205 8.5205 8.5733 8.5733 9.4338 9.4338 10.1225 10.1225 10.3700 10.3700 10.6507 10.6507 11.5749 11.5749 12.0114 12.0114 12.3191 12.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1350 ( 4878 PWs) bands (ev): -31.2981 -31.2981 -31.2981 -31.2981 -12.6050 -12.6050 -12.6047 -12.6047 -12.2524 -12.2524 -12.2520 -12.2520 -12.1973 -12.1973 -12.1962 -12.1962 1.4152 1.4152 1.4418 1.4418 4.1530 4.1530 4.2626 4.2626 5.4389 5.4389 5.4600 5.4600 6.2507 6.2507 6.3824 6.3824 6.8000 6.8000 6.8652 6.8652 6.9901 6.9901 7.0219 7.0219 7.1057 7.1057 7.1771 7.1771 7.3697 7.3697 7.4829 7.4829 7.8197 7.8197 7.8747 7.8747 8.1117 8.1117 8.1503 8.1503 8.2268 8.2268 8.2964 8.2964 8.4365 8.4365 8.4602 8.4602 8.5208 8.5208 8.5596 8.5596 9.6285 9.6285 10.0318 10.0318 10.3396 10.3396 10.7150 10.7150 11.4400 11.4400 11.7958 11.7958 12.7523 12.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4872 PWs) bands (ev): -31.2977 -31.2977 -31.2977 -31.2977 -12.6066 -12.6066 -12.6062 -12.6062 -12.2549 -12.2549 -12.2545 -12.2545 -12.1985 -12.1985 -12.1983 -12.1983 1.5635 1.5635 1.5961 1.5961 4.6116 4.6116 4.6245 4.6245 4.7657 4.7657 4.7777 4.7777 6.2846 6.2846 6.4042 6.4042 6.8678 6.8678 6.8762 6.8762 7.0550 7.0550 7.0635 7.0635 7.1379 7.1379 7.1832 7.1832 7.4236 7.4236 7.5489 7.5489 7.6301 7.6301 7.6816 7.6816 8.1336 8.1336 8.1460 8.1460 8.2085 8.2085 8.2873 8.2873 8.2906 8.2906 8.4028 8.4028 8.4387 8.4387 8.4652 8.4652 10.0140 10.0140 10.1012 10.1012 10.1304 10.1304 10.7754 10.7754 11.6685 11.6685 11.6864 11.6864 12.1886 12.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1350 ( 4869 PWs) bands (ev): -31.2977 -31.2977 -31.2977 -31.2977 -12.6066 -12.6066 -12.6062 -12.6062 -12.2550 -12.2550 -12.2545 -12.2545 -12.1984 -12.1984 -12.1982 -12.1982 1.5715 1.5715 1.5879 1.5879 4.6087 4.6087 4.6203 4.6203 4.7734 4.7734 4.7870 4.7870 6.3153 6.3153 6.3749 6.3749 6.8682 6.8682 6.8715 6.8715 7.0568 7.0568 7.0698 7.0698 7.1299 7.1299 7.1648 7.1648 7.4425 7.4425 7.5548 7.5548 7.5630 7.5630 7.6259 7.6259 8.1927 8.1927 8.1979 8.1979 8.2131 8.2131 8.2537 8.2537 8.3276 8.3276 8.3677 8.3677 8.4091 8.4091 8.4627 8.4627 10.1297 10.1297 10.3130 10.3130 10.3387 10.3387 10.4709 10.4709 11.3919 11.3919 11.4116 11.4116 12.7275 12.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4906 ev ! total energy = -575.56131354 Ry Harris-Foulkes estimate = -575.56131354 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -196.81824026 Ry hartree contribution = 162.79200105 Ry xc contribution = -203.84950517 Ry ewald contribution = -337.68540060 Ry smearing contrib. (-TS) = -0.00016855 Ry convergence has been achieved in 13 iterations Writing output data file CaSiNi2.save init_run : 2.39s CPU 2.64s WALL ( 1 calls) electrons : 91.44s CPU 93.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.10s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 78.70s CPU 80.52s WALL ( 13 calls) sum_band : 10.84s CPU 10.93s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 1.83s CPU 1.87s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 648 calls) cegterg : 75.39s CPU 76.21s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.87s WALL ( 312 calls) addusdens : 1.05s CPU 1.06s WALL ( 13 calls) Called by *egterg: h_psi : 39.91s CPU 40.57s WALL ( 1842 calls) s_psi : 6.42s CPU 6.39s WALL ( 1842 calls) g_psi : 0.08s CPU 0.09s WALL ( 1506 calls) cdiaghg : 22.52s CPU 22.87s WALL ( 1818 calls) cegterg:over : 3.00s CPU 2.96s WALL ( 1506 calls) cegterg:upda : 2.51s CPU 2.48s WALL ( 1506 calls) cegterg:last : 1.07s CPU 1.05s WALL ( 372 calls) cdiaghg:chol : 1.37s CPU 1.35s WALL ( 1818 calls) cdiaghg:inve : 0.83s CPU 0.96s WALL ( 1818 calls) cdiaghg:para : 1.73s CPU 1.71s WALL ( 3636 calls) Called by h_psi: h_psi:vloc : 30.32s CPU 30.82s WALL ( 1842 calls) h_psi:vnl : 9.50s CPU 9.65s WALL ( 1842 calls) add_vuspsi : 5.30s CPU 5.38s WALL ( 1842 calls) General routines calbec : 5.55s CPU 5.64s WALL ( 2154 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 33.19s CPU 33.82s WALL ( 371980 calls) interpolate : 0.07s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 11.81s CPU 12.05s WALL ( 372506 calls) PWSCF : 1m38.09s CPU 1m43.41s WALL This run was terminated on: 16:51:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=