Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:30: 9 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 9 2 1352 687 96 Max 15 10 3 1379 716 125 Sum 1069 673 199 98239 50199 7973 bravais-lattice index = 14 lattice parameter (alat) = 7.6555 a.u. unit-cell volume = 1363.7443 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.655469 celldm(2)= 1.000000 celldm(3)= 3.509837 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 3.509837 ) 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 0.284914 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( -1.7549184 ) 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 ) ( -1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( -1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( 1.7549184 ) 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 ) ( -1.7549184 ) 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 ) ( -1.7549184 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0949712), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0949712), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0949712), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0949712), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0949712), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0949712), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0949712), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0949712), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0949712), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0949712), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 98239 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 50199 G-vectors FFT dimensions: ( 32, 32, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 210, 116) NL pseudopotentials 0.53 Mb ( 105, 328) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1359) G-vector shells 0.01 Mb ( 687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 210, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.98049, renormalised to 96.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.4 secs total energy = -788.43893497 Ry Harris-Foulkes estimate = -791.68015101 Ry estimated scf accuracy < 3.76338581 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 7.3 total cpu time spent up to now is 28.9 secs total energy = -770.23396525 Ry Harris-Foulkes estimate = -810.93542272 Ry estimated scf accuracy < 335.57276909 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-03, avg # of iterations = 5.6 total cpu time spent up to now is 41.9 secs total energy = -791.03932512 Ry Harris-Foulkes estimate = -791.73941368 Ry estimated scf accuracy < 3.18197833 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.1 total cpu time spent up to now is 47.7 secs total energy = -791.25701859 Ry Harris-Foulkes estimate = -791.51201432 Ry estimated scf accuracy < 1.70547197 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -791.32657092 Ry Harris-Foulkes estimate = -791.38664416 Ry estimated scf accuracy < 0.44742842 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.4 total cpu time spent up to now is 58.3 secs total energy = -791.31451668 Ry Harris-Foulkes estimate = -791.34061636 Ry estimated scf accuracy < 0.15915914 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.9 total cpu time spent up to now is 65.9 secs total energy = -791.32040848 Ry Harris-Foulkes estimate = -791.32662482 Ry estimated scf accuracy < 0.02210842 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 5.0 total cpu time spent up to now is 75.3 secs total energy = -791.32547236 Ry Harris-Foulkes estimate = -791.32549261 Ry estimated scf accuracy < 0.00012830 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 4.0 total cpu time spent up to now is 85.1 secs total energy = -791.32553941 Ry Harris-Foulkes estimate = -791.32554148 Ry estimated scf accuracy < 0.00000817 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 3.2 total cpu time spent up to now is 93.6 secs total energy = -791.32554028 Ry Harris-Foulkes estimate = -791.32554230 Ry estimated scf accuracy < 0.00000379 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 2.1 total cpu time spent up to now is 100.1 secs total energy = -791.32554096 Ry Harris-Foulkes estimate = -791.32554098 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 110.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6229 PWs) bands (ev): -24.9328 -24.9328 -24.9328 -24.9328 -7.7378 -7.7378 -7.7357 -7.7357 -6.6531 -6.6531 -6.6471 -6.6471 -6.5401 -6.5401 -6.5401 -6.5401 -1.1102 -1.1102 -0.8864 -0.8864 0.8978 0.8978 1.3704 1.3704 5.5353 5.5353 6.2970 6.2970 6.3150 6.3150 6.3151 6.3151 6.3318 6.3318 6.6744 6.6744 6.7733 6.7733 6.8552 6.8552 6.8582 6.8582 6.8934 6.8934 6.8993 6.8993 7.4948 7.4948 7.4998 7.4998 7.5160 7.5160 7.5226 7.5226 7.7001 7.7001 7.9886 7.9886 8.4411 8.4411 8.6558 8.6558 8.6744 8.6744 8.7098 8.7098 8.7187 8.7187 8.8760 8.8760 8.9079 8.9079 8.9248 8.9248 8.9610 8.9610 9.1182 9.1182 9.2899 9.2899 9.3030 9.3030 9.3035 9.3035 9.3622 9.3622 9.4431 9.4431 10.5641 10.5641 12.0960 12.0960 12.1103 12.1103 12.2220 12.2220 12.2690 12.2690 12.5690 12.5690 12.7018 12.7018 12.7922 12.7922 12.8154 12.8154 13.0332 13.0332 13.0491 13.0491 13.1045 13.1045 13.5436 13.5436 13.7090 13.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0950 ( 6230 PWs) bands (ev): -24.9328 -24.9328 -24.9328 -24.9328 -7.7373 -7.7373 -7.7362 -7.7362 -6.6516 -6.6516 -6.6486 -6.6486 -6.5401 -6.5401 -6.5401 -6.5401 -1.0607 -1.0607 -0.9498 -0.9498 1.0181 1.0181 1.2528 1.2528 5.7282 5.7282 6.1921 6.1921 6.3015 6.3015 6.3105 6.3105 6.3195 6.3195 6.3292 6.3292 6.8560 6.8560 6.8575 6.8575 6.8948 6.8948 6.8975 6.8975 7.1743 7.1743 7.4961 7.4961 7.4986 7.4986 7.5083 7.5083 7.5179 7.5179 7.5256 7.5256 8.1467 8.1467 8.3518 8.3518 8.6617 8.6617 8.6705 8.6705 8.7115 8.7115 8.7160 8.7160 8.8878 8.8878 8.9122 8.9122 8.9217 8.9217 8.9480 8.9480 9.1457 9.1457 9.2323 9.2323 9.3031 9.3031 9.3033 9.3033 9.3661 9.3661 9.3883 9.3883 10.9870 10.9870 11.8717 11.8717 12.1263 12.1263 12.1308 12.1308 12.1851 12.1851 12.2076 12.2076 12.7652 12.7652 12.8769 12.8769 12.9314 12.9314 12.9449 12.9449 13.0159 13.0159 13.0767 13.0767 13.7551 13.7551 13.9730 13.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6243 PWs) bands (ev): -24.9296 -24.9296 -24.9296 -24.9296 -7.7492 -7.7492 -7.7475 -7.7475 -6.6572 -6.6572 -6.6521 -6.6521 -6.5695 -6.5695 -6.5695 -6.5695 -0.9311 -0.9311 -0.7318 -0.7318 1.0227 1.0227 1.4296 1.4296 5.6565 5.6565 5.9981 5.9981 6.1510 6.1510 6.3932 6.3932 6.4132 6.4132 6.4572 6.4572 6.6786 6.6786 6.9306 6.9306 6.9392 6.9392 6.9654 6.9654 6.9800 6.9800 7.4797 7.4797 7.5298 7.5298 7.5383 7.5383 7.5650 7.5650 7.8163 7.8163 8.0429 8.0429 8.4726 8.4726 8.6456 8.6456 8.6628 8.6628 8.6852 8.6852 8.6911 8.6911 8.7451 8.7451 8.8022 8.8022 8.8437 8.8437 8.8782 8.8782 9.0861 9.0861 9.2280 9.2280 9.2422 9.2422 9.2575 9.2575 9.3205 9.3205 9.4103 9.4103 10.6194 10.6194 11.0315 11.0315 11.3073 11.3073 11.3703 11.3703 11.6526 11.6526 11.7763 11.7763 12.1369 12.1369 12.3311 12.3311 12.7241 12.7241 12.7737 12.7737 13.0006 13.0006 13.0131 13.0131 13.2858 13.2858 13.7818 13.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0950 ( 6249 PWs) bands (ev): -24.9296 -24.9296 -24.9296 -24.9296 -7.7487 -7.7487 -7.7479 -7.7479 -6.6559 -6.6559 -6.6534 -6.6534 -6.5695 -6.5695 -6.5695 -6.5695 -0.8865 -0.8865 -0.7876 -0.7876 1.1267 1.1267 1.3291 1.3291 5.7799 5.7799 5.9576 5.9576 6.1774 6.1774 6.3236 6.3236 6.3985 6.3985 6.4098 6.4098 6.6942 6.6942 6.7581 6.7581 6.9381 6.9381 6.9391 6.9391 7.2638 7.2638 7.4454 7.4454 7.5318 7.5318 7.5360 7.5360 7.5805 7.5805 7.6770 7.6770 8.2056 8.2056 8.3997 8.3997 8.6508 8.6508 8.6597 8.6597 8.6871 8.6871 8.6908 8.6908 8.7511 8.7511 8.7799 8.7799 8.8520 8.8520 8.8693 8.8693 9.1131 9.1131 9.1908 9.1908 9.2426 9.2426 9.2457 9.2457 9.3250 9.3250 9.3517 9.3517 10.9423 10.9423 11.1248 11.1248 11.1613 11.1613 11.5687 11.5687 11.6774 11.6774 11.7375 11.7375 11.8641 11.8641 12.1041 12.1041 12.4302 12.4302 12.6431 12.6431 13.0544 13.0544 13.0730 13.0730 13.6433 13.6433 14.0942 14.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6258 PWs) bands (ev): -24.9219 -24.9219 -24.9219 -24.9219 -7.7802 -7.7802 -7.7793 -7.7793 -6.6903 -6.6903 -6.6885 -6.6885 -6.6104 -6.6104 -6.6089 -6.6089 -0.4211 -0.4211 -0.2878 -0.2878 1.3252 1.3252 1.5623 1.5623 5.4348 5.4348 5.5811 5.5811 5.7449 5.7449 6.0347 6.0347 6.3808 6.3808 6.6401 6.6401 6.6718 6.6718 7.0054 7.0054 7.0960 7.0960 7.1108 7.1108 7.2995 7.2995 7.5233 7.5233 7.6108 7.6108 7.6171 7.6171 7.6922 7.6922 7.8881 7.8881 8.1778 8.1778 8.2762 8.2762 8.3716 8.3716 8.5535 8.5535 8.6006 8.6006 8.6506 8.6506 8.6557 8.6557 8.6706 8.6706 8.7349 8.7349 8.9306 8.9306 9.0189 9.0189 9.0804 9.0804 9.1116 9.1116 9.1446 9.1446 9.2769 9.2769 9.4466 9.4466 9.6336 9.6336 9.8327 9.8327 10.4825 10.4825 10.5909 10.5909 10.6873 10.6873 10.7541 10.7541 10.8660 10.8660 12.0035 12.0035 12.2579 12.2579 12.4194 12.4194 12.8415 12.8415 12.8913 12.8913 13.5814 13.5814 13.6152 13.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0950 ( 6264 PWs) bands (ev): -24.9219 -24.9219 -24.9219 -24.9219 -7.7800 -7.7800 -7.7795 -7.7795 -6.6899 -6.6899 -6.6890 -6.6890 -6.6100 -6.6100 -6.6093 -6.6093 -0.3903 -0.3903 -0.3240 -0.3240 1.3864 1.3864 1.5046 1.5046 5.4631 5.4631 5.5312 5.5312 5.8117 5.8117 5.9402 5.9402 6.5424 6.5424 6.6477 6.6477 6.6635 6.6635 6.8263 6.8263 7.0990 7.0990 7.1066 7.1066 7.4005 7.4005 7.4947 7.4947 7.6124 7.6124 7.6155 7.6155 7.7232 7.7232 7.8132 7.8132 8.2212 8.2212 8.2594 8.2594 8.4447 8.4447 8.5341 8.5341 8.6114 8.6114 8.6342 8.6342 8.6645 8.6645 8.6705 8.6705 8.7618 8.7618 8.8658 8.8658 9.0377 9.0377 9.0684 9.0684 9.1148 9.1148 9.1297 9.1297 9.2923 9.2923 9.3606 9.3606 9.6743 9.6743 9.7697 9.7697 10.5650 10.5650 10.6133 10.6133 10.6607 10.6607 10.7459 10.7459 11.0995 11.0995 11.7516 11.7516 12.2997 12.2997 12.3816 12.3816 12.7019 12.7019 12.8533 12.8533 13.4756 13.4756 13.7688 13.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6284 PWs) bands (ev): -24.9142 -24.9142 -24.9142 -24.9142 -7.8163 -7.8163 -7.8160 -7.8160 -6.7505 -6.7505 -6.7503 -6.7503 -6.6148 -6.6148 -6.6133 -6.6133 0.3172 0.3172 0.3567 0.3567 1.5495 1.5495 1.6077 1.6077 4.6886 4.6886 4.7342 4.7342 5.4652 5.4652 5.8923 5.8923 6.5335 6.5335 6.9718 6.9718 6.9931 6.9931 7.0376 7.0376 7.2808 7.2808 7.3044 7.3044 7.4497 7.4497 7.5528 7.5528 7.6100 7.6100 7.6519 7.6519 7.7329 7.7329 7.7545 7.7545 8.1575 8.1575 8.2495 8.2495 8.2732 8.2732 8.3213 8.3213 8.4024 8.4024 8.4180 8.4180 8.6028 8.6028 8.6554 8.6554 8.6944 8.6944 8.8416 8.8416 8.8919 8.8919 8.9573 8.9573 8.9888 8.9888 9.0826 9.0826 9.1926 9.1926 9.2475 9.2475 9.3644 9.3644 9.6015 9.6015 9.6337 9.6337 9.7485 9.7485 9.8507 9.8507 9.9851 9.9851 10.4201 10.4201 11.6424 11.6424 11.9632 11.9632 12.4174 12.4174 12.6542 12.6542 12.7818 12.7818 13.2105 13.2105 14.0359 14.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4330 0.0950 ( 6268 PWs) bands (ev): -24.9142 -24.9142 -24.9142 -24.9142 -7.8162 -7.8162 -7.8160 -7.8160 -6.7505 -6.7505 -6.7504 -6.7504 -6.6144 -6.6144 -6.6136 -6.6136 0.3269 0.3269 0.3467 0.3467 1.5640 1.5640 1.5930 1.5930 4.7014 4.7014 4.7241 4.7241 5.5459 5.5459 5.7481 5.7481 6.6738 6.6738 6.8803 6.8803 7.0035 7.0035 7.0254 7.0254 7.2874 7.2874 7.2991 7.2991 7.4744 7.4744 7.5222 7.5222 7.6296 7.6296 7.6469 7.6469 7.7381 7.7381 7.7488 7.7488 8.1733 8.1733 8.2153 8.2153 8.2857 8.2857 8.3087 8.3087 8.4154 8.4154 8.4212 8.4212 8.6267 8.6267 8.6675 8.6675 8.7087 8.7087 8.7905 8.7905 8.9453 8.9453 8.9619 8.9619 8.9906 8.9906 9.0506 9.0506 9.2043 9.2043 9.2321 9.2321 9.3939 9.3939 9.5007 9.5007 9.6596 9.6596 9.7166 9.7166 9.8802 9.8802 9.9414 9.9414 10.6987 10.6987 11.2648 11.2648 12.0712 12.0712 12.2990 12.2990 12.7442 12.7442 12.8280 12.8280 13.3290 13.3290 13.8062 13.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774 0.0000 ( 6270 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8327 -7.8327 -7.8325 -7.8325 -6.7766 -6.7766 -6.7765 -6.7765 -6.6130 -6.6130 -6.6117 -6.6117 0.8221 0.8221 0.8744 0.8744 1.4388 1.4388 1.4691 1.4691 4.3246 4.3246 4.3411 4.3411 5.3516 5.3516 5.9202 5.9202 6.6041 6.6041 6.8711 6.8711 7.2522 7.2522 7.3072 7.3072 7.3353 7.3353 7.3462 7.3462 7.3533 7.3533 7.4082 7.4082 7.5386 7.5386 7.5670 7.5670 7.8188 7.8188 7.8763 7.8763 8.0251 8.0251 8.0469 8.0469 8.1636 8.1636 8.2428 8.2428 8.3446 8.3446 8.3736 8.3736 8.7311 8.7311 8.7923 8.7923 8.8334 8.8334 8.8438 8.8438 8.8613 8.8613 8.9151 8.9151 9.0245 9.0245 9.0378 9.0378 9.1361 9.1361 9.1509 9.1509 9.2380 9.2380 9.2487 9.2487 9.4930 9.4930 9.5381 9.5381 9.5651 9.5651 9.7515 9.7515 10.1562 10.1562 11.4761 11.4761 11.8741 11.8741 12.3823 12.3823 12.4710 12.4710 12.8392 12.8392 13.1465 13.1465 14.2945 14.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7986 0.7986 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 = 0.0000-0.5774 0.0950 ( 6276 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8326 -7.8326 -7.8325 -7.8325 -6.7766 -6.7766 -6.7765 -6.7765 -6.6127 -6.6127 -6.6121 -6.6121 0.8348 0.8348 0.8610 0.8610 1.4466 1.4466 1.4617 1.4617 4.3258 4.3258 4.3336 4.3336 5.4700 5.4700 5.7417 5.7417 6.7106 6.7106 6.8313 6.8313 7.2636 7.2636 7.2895 7.2895 7.3436 7.3436 7.3493 7.3493 7.3568 7.3568 7.3864 7.3864 7.5523 7.5523 7.5661 7.5661 7.8298 7.8298 7.8577 7.8577 8.0334 8.0334 8.0434 8.0434 8.1780 8.1780 8.2149 8.2149 8.3592 8.3592 8.3710 8.3710 8.7531 8.7531 8.8079 8.8079 8.8237 8.8237 8.8342 8.8342 8.8648 8.8648 8.9447 8.9447 8.9804 8.9804 9.0186 9.0186 9.1418 9.1418 9.1484 9.1484 9.2415 9.2415 9.2464 9.2464 9.5296 9.5296 9.5526 9.5526 9.5630 9.5630 9.6575 9.6575 10.4319 10.4319 11.0251 11.0251 11.9951 11.9951 12.2581 12.2581 12.7636 12.7636 12.8514 12.8514 13.1864 13.1864 13.7110 13.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2165-0.0000 ( 6254 PWs) bands (ev): -24.9242 -24.9242 -24.9242 -24.9242 -7.7712 -7.7712 -7.7684 -7.7684 -6.6736 -6.6736 -6.6707 -6.6707 -6.6082 -6.6082 -6.6046 -6.6046 -0.5862 -0.5862 -0.4319 -0.4319 1.2380 1.2380 1.5273 1.5273 5.6494 5.6494 5.7748 5.7748 5.8839 5.8839 6.0620 6.0620 6.4180 6.4180 6.5336 6.5336 6.5707 6.5707 6.9994 6.9994 7.0298 7.0298 7.0379 7.0379 7.2242 7.2242 7.5069 7.5069 7.5734 7.5734 7.5770 7.5770 7.6616 7.6616 7.9044 7.9044 8.1448 8.1448 8.3662 8.3662 8.4602 8.4602 8.4954 8.4954 8.6192 8.6192 8.6268 8.6268 8.6836 8.6836 8.6895 8.6895 8.7330 8.7330 8.8972 8.8972 9.0651 9.0651 9.1105 9.1105 9.1782 9.1782 9.2365 9.2365 9.2717 9.2717 9.4323 9.4323 10.1751 10.1751 10.3802 10.3802 10.4330 10.4330 10.5783 10.5783 10.8075 10.8075 10.8368 10.8368 11.4173 11.4173 11.7660 11.7660 12.1225 12.1225 12.4557 12.4557 13.0512 13.0512 13.0643 13.0643 13.7938 13.7938 13.8627 13.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4967 0.4967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0950 ( 6259 PWs) bands (ev): -24.9242 -24.9242 -24.9242 -24.9242 -7.7711 -7.7711 -7.7685 -7.7685 -6.6728 -6.6728 -6.6714 -6.6714 -6.6082 -6.6082 -6.6046 -6.6046 -0.5510 -0.5510 -0.4742 -0.4742 1.3125 1.3125 1.4567 1.4567 5.6713 5.6713 5.7280 5.7280 5.9444 5.9444 6.0275 6.0275 6.5153 6.5153 6.5403 6.5403 6.5728 6.5728 6.7903 6.7903 7.0300 7.0300 7.0409 7.0409 7.3658 7.3658 7.4781 7.4781 7.5741 7.5741 7.5760 7.5760 7.6928 7.6928 7.7993 7.7993 8.2550 8.2550 8.3492 8.3492 8.4595 8.4595 8.4800 8.4800 8.6246 8.6246 8.6335 8.6335 8.6853 8.6853 8.6944 8.6944 8.7589 8.7589 8.8486 8.8486 9.0763 9.0763 9.1014 9.1014 9.1895 9.1895 9.2240 9.2240 9.2789 9.2789 9.3361 9.3361 10.2156 10.2156 10.2989 10.2989 10.5001 10.5001 10.5555 10.5555 10.9366 10.9366 11.1032 11.1032 11.2106 11.2106 11.5899 11.5899 12.2089 12.2089 12.5310 12.5310 12.7577 12.7577 13.1371 13.1371 13.9184 13.9184 13.9671 13.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0480 0.0480 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6262 PWs) bands (ev): -24.9165 -24.9165 -24.9165 -24.9165 -7.8067 -7.8067 -7.8004 -7.8004 -6.7278 -6.7278 -6.7201 -6.7201 -6.6256 -6.6256 -6.6236 -6.6236 0.0435 0.0435 0.1201 0.1201 1.5164 1.5164 1.6284 1.6284 5.1392 5.1392 5.2414 5.2414 5.5355 5.5355 5.7495 5.7495 6.4288 6.4288 6.7104 6.7104 6.8168 6.8168 7.0364 7.0364 7.1615 7.1615 7.1901 7.1901 7.3964 7.3964 7.5281 7.5281 7.6441 7.6441 7.6543 7.6543 7.7404 7.7404 7.8342 7.8342 8.1516 8.1516 8.1921 8.1921 8.3279 8.3279 8.3817 8.3817 8.4479 8.4479 8.4585 8.4585 8.5389 8.5389 8.6273 8.6273 8.6714 8.6714 8.8135 8.8135 9.0734 9.0734 9.0999 9.0999 9.1478 9.1478 9.1649 9.1649 9.2092 9.2092 9.3263 9.3263 9.3629 9.3629 9.6292 9.6292 9.6765 9.6765 9.6872 9.6872 10.2065 10.2065 10.4640 10.4640 10.6300 10.6300 11.3297 11.3297 11.5827 11.5827 12.2382 12.2382 12.7010 12.7010 13.2800 13.2800 13.7990 13.7990 14.2057 14.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0896 0.0896 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 = 0.1250 0.3608 0.0950 ( 6264 PWs) bands (ev): -24.9165 -24.9165 -24.9165 -24.9165 -7.8067 -7.8067 -7.8004 -7.8004 -6.7278 -6.7278 -6.7201 -6.7201 -6.6253 -6.6253 -6.6240 -6.6240 0.0617 0.0617 0.1000 0.1000 1.5452 1.5452 1.6012 1.6012 5.1654 5.1654 5.2166 5.2166 5.5731 5.5731 5.6744 5.6744 6.5554 6.5554 6.7006 6.7006 6.8132 6.8132 6.8977 6.8977 7.1893 7.1893 7.2016 7.2016 7.4378 7.4378 7.5014 7.5014 7.6466 7.6466 7.6517 7.6517 7.7649 7.7649 7.8111 7.8111 8.1589 8.1589 8.1791 8.1791 8.3307 8.3307 8.3512 8.3512 8.4556 8.4556 8.4652 8.4652 8.6046 8.6046 8.6336 8.6336 8.6844 8.6844 8.7714 8.7714 9.0823 9.0823 9.0961 9.0961 9.1532 9.1532 9.1652 9.1652 9.2454 9.2454 9.3276 9.3276 9.3589 9.3589 9.4936 9.4936 9.6776 9.6776 9.6857 9.6857 10.2537 10.2537 10.3722 10.3722 10.8630 10.8630 11.1812 11.1812 11.7330 11.7330 12.1160 12.1160 12.6970 12.6970 13.1440 13.1440 13.9698 13.9698 14.1743 14.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 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 = 0.1250 0.5052-0.0000 ( 6284 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8342 -7.8342 -7.8251 -7.8251 -6.7747 -6.7747 -6.7613 -6.7613 -6.6265 -6.6265 -6.6247 -6.6247 0.7528 0.7528 0.7717 0.7717 1.5364 1.5364 1.5451 1.5451 4.5555 4.5555 4.5873 4.5873 5.4243 5.4243 5.7903 5.7903 6.4600 6.4600 6.5944 6.5944 6.9765 6.9765 7.1333 7.1333 7.2395 7.2395 7.2940 7.2940 7.4463 7.4463 7.4867 7.4867 7.6722 7.6722 7.6832 7.6832 7.7594 7.7594 7.7840 7.7840 7.9577 7.9577 8.0047 8.0047 8.2339 8.2339 8.2578 8.2578 8.4116 8.4116 8.4186 8.4186 8.5515 8.5515 8.5632 8.5632 8.6528 8.6528 8.7671 8.7671 8.9726 8.9726 9.0086 9.0086 9.0380 9.0380 9.0843 9.0843 9.1312 9.1312 9.1595 9.1595 9.2276 9.2276 9.2359 9.2359 9.5752 9.5752 9.6990 9.6990 9.7162 9.7162 9.9470 9.9470 10.3260 10.3260 11.0994 11.0994 11.2217 11.2217 12.2137 12.2137 12.4772 12.4772 13.2316 13.2316 13.8376 13.8376 14.3268 14.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.5052 0.0950 ( 6271 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8342 -7.8342 -7.8251 -7.8251 -6.7747 -6.7747 -6.7613 -6.7613 -6.6263 -6.6263 -6.6249 -6.6249 0.7575 0.7575 0.7672 0.7672 1.5377 1.5377 1.5433 1.5433 4.5621 4.5621 4.5778 4.5778 5.5046 5.5046 5.6833 5.6833 6.5144 6.5144 6.5782 6.5782 6.9938 6.9938 7.0670 7.0670 7.2730 7.2730 7.2945 7.2945 7.4572 7.4572 7.4774 7.4774 7.6761 7.6761 7.6818 7.6818 7.7641 7.7641 7.7786 7.7786 7.9708 7.9708 7.9943 7.9943 8.2368 8.2368 8.2533 8.2533 8.4104 8.4104 8.4165 8.4165 8.5533 8.5533 8.5606 8.5606 8.6860 8.6860 8.7427 8.7427 8.9740 8.9740 8.9990 8.9990 9.0427 9.0427 9.0704 9.0704 9.1471 9.1471 9.1591 9.1591 9.2283 9.2283 9.2356 9.2356 9.6140 9.6140 9.6783 9.6783 9.7357 9.7357 9.8351 9.8351 10.5838 10.5838 10.9713 10.9713 11.3010 11.3010 11.6084 11.6084 13.0702 13.0702 13.2822 13.2822 13.9674 13.9674 14.3691 14.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.4330-0.0000 ( 6262 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8331 -7.8331 -7.8202 -7.8202 -6.7680 -6.7680 -6.7465 -6.7465 -6.6433 -6.6433 -6.6388 -6.6388 0.6924 0.6924 0.6961 0.6961 1.6059 1.6059 1.6100 1.6100 5.0803 5.0803 5.1712 5.1712 5.2048 5.2048 5.2847 5.2847 6.2138 6.2138 6.3193 6.3193 6.9817 6.9817 7.0965 7.0965 7.1734 7.1734 7.3286 7.3286 7.3656 7.3656 7.4309 7.4309 7.6447 7.6447 7.6595 7.6595 7.8098 7.8098 7.8760 7.8760 7.9287 7.9287 7.9713 7.9713 8.0778 8.0778 8.0830 8.0830 8.4648 8.4648 8.5168 8.5168 8.5518 8.5518 8.5608 8.5608 8.6274 8.6274 8.7364 8.7364 8.9901 8.9901 9.0216 9.0216 9.0359 9.0359 9.0816 9.0816 9.1440 9.1440 9.1684 9.1684 9.2343 9.2343 9.2474 9.2474 9.6502 9.6502 10.0187 10.0187 10.0673 10.0673 10.1855 10.1855 10.2342 10.2342 10.4047 10.4047 10.8418 10.8418 11.9312 11.9312 12.7721 12.7721 13.2479 13.2479 14.2909 14.2909 14.8956 14.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3158 0.3158 0.0127 0.0127 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 = 0.2500 0.4330 0.0950 ( 6285 PWs) bands (ev): -24.9110 -24.9110 -24.9110 -24.9110 -7.8331 -7.8331 -7.8202 -7.8202 -6.7680 -6.7680 -6.7465 -6.7465 -6.6432 -6.6432 -6.6389 -6.6389 0.6925 0.6925 0.6960 0.6960 1.6051 1.6051 1.6107 1.6107 5.0923 5.0923 5.1295 5.1295 5.2414 5.2414 5.2741 5.2741 6.2507 6.2507 6.3047 6.3047 6.9724 6.9724 7.0085 7.0085 7.2618 7.2618 7.3192 7.3192 7.3805 7.3805 7.4141 7.4141 7.6479 7.6479 7.6555 7.6555 7.8228 7.8228 7.8603 7.8603 7.9359 7.9359 7.9665 7.9665 8.0781 8.0781 8.0835 8.0835 8.4739 8.4739 8.5000 8.5000 8.5432 8.5432 8.5519 8.5519 8.6689 8.6689 8.7172 8.7172 9.0010 9.0010 9.0198 9.0198 9.0432 9.0432 9.0726 9.0726 9.1462 9.1462 9.1629 9.1629 9.2371 9.2371 9.2470 9.2470 9.7259 9.7259 9.9219 9.9219 10.0404 10.0404 10.0978 10.0978 10.3216 10.3216 10.3829 10.3829 11.0758 11.0758 11.5785 11.5785 13.0170 13.0170 13.4405 13.4405 14.0829 14.0829 14.6587 14.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9966 0.9966 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 = 0.2500 0.5774-0.0000 ( 6296 PWs) bands (ev): -24.9088 -24.9088 -24.9087 -24.9087 -7.8438 -7.8438 -7.8281 -7.8281 -6.7861 -6.7861 -6.7580 -6.7580 -6.6506 -6.6506 -6.6433 -6.6433 1.1256 1.1256 1.1763 1.1763 1.4405 1.4405 1.4709 1.4709 4.8284 4.8284 4.9120 4.9120 5.5597 5.5597 5.5997 5.5997 5.7154 5.7154 5.7300 5.7300 7.0376 7.0376 7.1257 7.1257 7.2634 7.2634 7.3427 7.3427 7.3552 7.3552 7.4669 7.4669 7.5356 7.5356 7.6414 7.6414 7.8327 7.8327 7.8622 7.8622 7.9159 7.9159 7.9420 7.9420 8.0460 8.0460 8.0534 8.0534 8.2858 8.2858 8.2916 8.2916 8.5609 8.5609 8.5973 8.5973 8.6382 8.6382 8.7071 8.7071 8.8841 8.8841 8.9086 8.9086 9.0074 9.0074 9.0311 9.0311 9.2392 9.2392 9.2547 9.2547 9.3724 9.3724 9.4754 9.4754 9.6315 9.6315 9.6481 9.6481 9.9545 9.9545 10.2530 10.2530 10.2708 10.2708 10.3610 10.3610 10.4715 10.4715 11.3787 11.3787 13.0263 13.0263 13.4109 13.4109 14.7783 14.7783 14.8333 14.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0009 0.0009 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 = 0.2500 0.5774 0.0950 ( 6291 PWs) bands (ev): -24.9087 -24.9087 -24.9087 -24.9087 -7.8438 -7.8438 -7.8281 -7.8281 -6.7861 -6.7861 -6.7580 -6.7580 -6.6506 -6.6506 -6.6433 -6.6433 1.1371 1.1371 1.1627 1.1627 1.4487 1.4487 1.4648 1.4648 4.8506 4.8506 4.8929 4.8929 5.5457 5.5457 5.5728 5.5728 5.7326 5.7326 5.7495 5.7495 7.0679 7.0679 7.1096 7.1096 7.2842 7.2842 7.3507 7.3507 7.3588 7.3588 7.3826 7.3826 7.5870 7.5870 7.6287 7.6287 7.8366 7.8366 7.8561 7.8561 7.9230 7.9230 7.9387 7.9387 8.0471 8.0471 8.0526 8.0526 8.2866 8.2866 8.2903 8.2903 8.5647 8.5647 8.5801 8.5801 8.6599 8.6599 8.6937 8.6937 8.8895 8.8895 8.9027 8.9027 9.0141 9.0141 9.0267 9.0267 9.2421 9.2421 9.2514 9.2514 9.3947 9.3947 9.4455 9.4455 9.6326 9.6326 9.6401 9.6401 10.0184 10.0184 10.1604 10.1604 10.2796 10.2796 10.3365 10.3365 10.6781 10.6781 11.1006 11.1006 13.3908 13.3908 13.5712 13.5712 14.3743 14.3743 14.4354 14.4354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7450 0.7450 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 the Fermi energy is 10.1750 ev ! total energy = -791.32554099 Ry Harris-Foulkes estimate = -791.32554099 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.53789189 Ry hartree contribution = 246.24170394 Ry xc contribution = -314.39944774 Ry ewald contribution = -431.62965943 Ry smearing contrib. (-TS) = -0.00024588 Ry convergence has been achieved in 12 iterations Writing output data file SrNi3Ge2.save init_run : 3.15s CPU 3.24s WALL ( 1 calls) electrons : 103.07s CPU 104.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.88s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 90.38s CPU 91.53s WALL ( 12 calls) sum_band : 11.25s CPU 11.43s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 1.36s CPU 1.37s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 500 calls) cegterg : 88.20s CPU 89.21s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.40s WALL ( 240 calls) addusdens : 0.49s CPU 0.49s WALL ( 12 calls) Called by *egterg: h_psi : 48.04s CPU 48.96s WALL ( 1159 calls) s_psi : 6.40s CPU 6.41s WALL ( 1159 calls) g_psi : 0.06s CPU 0.07s WALL ( 899 calls) cdiaghg : 27.28s CPU 27.36s WALL ( 1139 calls) cegterg:over : 4.00s CPU 3.95s WALL ( 899 calls) cegterg:upda : 2.22s CPU 2.22s WALL ( 899 calls) cegterg:last : 1.25s CPU 1.24s WALL ( 280 calls) cdiaghg:chol : 1.21s CPU 1.26s WALL ( 1139 calls) cdiaghg:inve : 0.90s CPU 0.92s WALL ( 1139 calls) cdiaghg:para : 1.88s CPU 1.88s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 36.76s CPU 37.62s WALL ( 1159 calls) h_psi:vnl : 11.17s CPU 11.24s WALL ( 1159 calls) add_vuspsi : 6.00s CPU 5.99s WALL ( 1159 calls) General routines calbec : 6.80s CPU 7.01s WALL ( 1399 calls) fft : 0.11s CPU 0.12s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 41.43s CPU 42.52s WALL ( 392016 calls) interpolate : 0.07s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 31.59s CPU 32.77s WALL ( 392503 calls) PWSCF : 1m52.18s CPU 1m55.46s WALL This run was terminated on: 22:32: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=