Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:34:58 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 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 24 17 5 762 454 71 Max 25 18 6 765 470 76 Sum 889 637 187 27491 16563 2667 bravais-lattice index = 14 lattice parameter (alat) = 7.3888 a.u. unit-cell volume = 449.9522 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 7.388829 celldm(2)= 1.000000 celldm(3)= 1.287980 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 1.287980 ) 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 0.776410 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 ) ( 0.6439898 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1552820), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3105639), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1552820), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3105639), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1552820), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3105639), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1552820), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3105639), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1552820), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3105639), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1552820), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3105639), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1552820), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3105639), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1552820), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3105639), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 27491 G-vectors FFT dimensions: ( 40, 40, 48) Smooth grid: 16563 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 116, 58) NL pseudopotentials 0.15 Mb ( 58, 164) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 763) G-vector shells 0.00 Mb ( 352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 116, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 47.99759, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 20.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 4.2 secs total energy = -425.33542217 Ry Harris-Foulkes estimate = -426.01661165 Ry estimated scf accuracy < 0.81155875 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.6 total cpu time spent up to now is 7.2 secs total energy = -424.83240702 Ry Harris-Foulkes estimate = -427.12443872 Ry estimated scf accuracy < 8.13408312 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.8 secs total energy = -425.89712525 Ry Harris-Foulkes estimate = -425.90687428 Ry estimated scf accuracy < 0.01493756 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.3 total cpu time spent up to now is 12.7 secs total energy = -425.87901280 Ry Harris-Foulkes estimate = -425.94200572 Ry estimated scf accuracy < 0.48166463 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -425.90878460 Ry Harris-Foulkes estimate = -425.90886945 Ry estimated scf accuracy < 0.00019811 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-07, avg # of iterations = 3.6 total cpu time spent up to now is 17.5 secs total energy = -425.90888045 Ry Harris-Foulkes estimate = -425.90888654 Ry estimated scf accuracy < 0.00002543 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-08, avg # of iterations = 1.7 total cpu time spent up to now is 19.1 secs total energy = -425.90888339 Ry Harris-Foulkes estimate = -425.90888357 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -425.90888374 Ry Harris-Foulkes estimate = -425.90888374 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 2.2 total cpu time spent up to now is 23.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2101 PWs) bands (ev): 0.8913 0.8913 5.0081 5.0081 7.5736 7.5736 9.1477 9.1477 9.1591 9.1591 10.2813 10.2813 10.3260 10.3260 10.5530 10.5530 10.6844 10.6844 10.6996 10.6996 11.1351 11.1351 11.1593 11.1593 12.2191 12.2191 12.3248 12.3248 12.5119 12.5119 12.9218 12.9218 12.9281 12.9281 12.9745 12.9745 13.0226 13.0226 13.1202 13.1202 13.6490 13.6490 13.6838 13.6838 14.3464 14.3464 16.6884 16.6884 17.1636 17.1636 17.1758 17.1758 17.2878 17.2878 17.3340 17.3340 17.5685 17.5685 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 0.0012 0.0012 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 0.1553 ( 2096 PWs) bands (ev): 1.1243 1.1243 4.1825 4.1825 8.3276 8.3276 9.2036 9.2036 9.2135 9.2135 10.0215 10.0215 10.0427 10.0427 10.5734 10.5734 10.8738 10.8738 10.9009 10.9009 11.1263 11.1263 11.1451 11.1451 12.3817 12.3817 12.4010 12.4010 12.4629 12.4629 12.9265 12.9265 12.9305 12.9305 12.9663 12.9663 13.0061 13.0061 13.1412 13.1412 13.5438 13.5438 13.5637 13.5637 14.6506 14.6506 16.8200 16.8200 16.8379 16.8379 17.2454 17.2454 17.2458 17.2458 17.5609 17.5609 17.5912 17.5912 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 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 0.3106 ( 2060 PWs) bands (ev): 1.8077 1.8077 2.8830 2.8830 9.3734 9.3734 9.3810 9.3810 9.4622 9.4622 9.6613 9.6613 9.6656 9.6656 10.3084 10.3084 11.0476 11.0476 11.0717 11.0717 11.1089 11.1089 11.1255 11.1255 12.3814 12.3814 12.7201 12.7201 12.7669 12.7669 12.8110 12.8110 12.9095 12.9095 12.9466 12.9466 13.0036 13.0036 13.0243 13.0243 13.2414 13.2414 13.2655 13.2655 15.5052 15.5052 16.1084 16.1084 17.4635 17.4635 17.5004 17.5004 17.6989 17.6989 17.7962 17.7962 17.8754 17.8754 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 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 0.1650-0.0000 ( 2081 PWs) bands (ev): 1.1486 1.1486 5.0485 5.0485 7.7767 7.7767 9.0433 9.0433 9.2871 9.2871 9.6890 9.6890 10.3890 10.3890 10.6348 10.6348 10.7606 10.7606 10.8976 10.8976 10.9739 10.9739 11.1450 11.1450 12.1790 12.1790 12.2982 12.2982 12.4325 12.4325 12.7916 12.7916 12.8906 12.8906 12.9042 12.9042 12.9452 12.9452 13.1618 13.1618 13.5626 13.5626 13.6402 13.6402 14.2655 14.2655 15.0037 15.0037 15.4679 15.4679 16.6808 16.6808 17.3916 17.3916 17.9320 17.9320 18.2147 18.2147 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 0.3215 0.3215 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 0.1650 0.1553 ( 2079 PWs) bands (ev): 1.3786 1.3786 4.3286 4.3286 8.1759 8.1759 9.3128 9.3128 9.3398 9.3398 9.6038 9.6038 10.1236 10.1236 10.4716 10.4716 10.9528 10.9528 10.9971 10.9971 11.1206 11.1206 11.1434 11.1434 12.2557 12.2557 12.3253 12.3253 12.3768 12.3768 12.7910 12.7910 12.8655 12.8655 12.9252 12.9252 12.9458 12.9458 13.1992 13.1992 13.4337 13.4337 13.5286 13.5286 14.6113 14.6113 15.1581 15.1581 15.6743 15.6743 16.1941 16.1941 17.1636 17.1636 17.8769 17.8769 18.4130 18.4130 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 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 0.1650 0.3106 ( 2063 PWs) bands (ev): 2.0512 2.0512 3.0996 3.0996 8.7477 8.7477 9.2548 9.2548 9.4958 9.4958 9.7668 9.7668 9.8554 9.8554 10.2617 10.2617 11.1073 11.1073 11.1260 11.1260 11.1459 11.1459 11.1958 11.1958 12.3472 12.3472 12.4705 12.4705 12.5994 12.5994 12.7503 12.7503 12.7607 12.7607 12.8409 12.8409 13.0084 13.0084 13.0531 13.0531 13.1651 13.1651 13.2674 13.2674 15.2173 15.2173 15.5701 15.5701 16.1160 16.1160 16.2451 16.2451 17.0601 17.0601 17.2148 17.2148 18.0688 18.0688 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 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 0.3299-0.0000 ( 2071 PWs) bands (ev): 1.8898 1.8898 5.0066 5.0066 8.1492 8.1492 8.3491 8.3491 9.3422 9.3422 9.6658 9.6658 10.4327 10.4327 10.6135 10.6135 10.7439 10.7439 10.9630 10.9630 11.1198 11.1198 11.3237 11.3237 12.0249 12.0249 12.1427 12.1427 12.2794 12.2794 12.4186 12.4186 12.7195 12.7195 12.7998 12.7998 12.8908 12.8908 13.0409 13.0409 13.3808 13.3808 13.5696 13.5696 13.6038 13.6038 13.9974 13.9974 14.0575 14.0575 15.8201 15.8201 16.7906 16.7906 17.6025 17.6025 18.0516 18.0516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1553 ( 2072 PWs) bands (ev): 2.1089 2.1089 4.6207 4.6207 7.6607 7.6607 8.6585 8.6585 9.6973 9.6973 9.7265 9.7265 10.2137 10.2137 10.3630 10.3630 10.8344 10.8344 11.1187 11.1187 11.1652 11.1652 11.4840 11.4840 11.9988 11.9988 12.1187 12.1187 12.2344 12.2344 12.4059 12.4059 12.5868 12.5868 12.8614 12.8614 12.8826 12.8826 13.0643 13.0643 13.2694 13.2694 13.3871 13.3871 13.7692 13.7692 14.2827 14.2827 14.3784 14.3784 15.4665 15.4665 17.1615 17.1615 17.3956 17.3956 18.1824 18.1824 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 0.1182 0.1182 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3106 ( 2083 PWs) bands (ev): 2.7410 2.7410 3.6812 3.6812 7.7927 7.7927 8.3286 8.3286 9.8185 9.8185 10.0016 10.0016 10.0433 10.0433 10.1775 10.1775 11.0642 11.0642 11.1965 11.1965 11.2548 11.2548 11.4057 11.4057 12.0864 12.0864 12.2146 12.2146 12.3035 12.3035 12.3929 12.3929 12.4493 12.4493 12.7188 12.7188 12.9024 12.9024 13.0291 13.0291 13.0772 13.0772 13.1316 13.1316 14.0482 14.0482 14.3044 14.3044 15.1560 15.1560 16.2156 16.2156 16.2666 16.2666 17.1275 17.1275 18.2117 18.2117 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 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2054 PWs) bands (ev): 2.9573 2.9573 4.4476 4.4476 7.2405 7.2405 9.1312 9.1312 9.6882 9.6882 9.9900 9.9900 10.1997 10.1997 10.4319 10.4319 10.6814 10.6814 11.1266 11.1266 11.2088 11.2088 11.6062 11.6062 11.8149 11.8149 11.8614 11.8614 12.0929 12.0929 12.1297 12.1297 12.4698 12.4698 12.7358 12.7358 12.8055 12.8055 12.8720 12.8720 13.0237 13.0237 13.1231 13.1231 13.2921 13.2921 13.5995 13.5995 13.7641 13.7641 15.1168 15.1168 16.1818 16.1818 17.5043 17.5043 17.9178 17.9178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1553 ( 2066 PWs) bands (ev): 3.1475 3.1475 4.4689 4.4689 6.9758 6.9758 8.3680 8.3680 9.6615 9.6615 10.1925 10.1925 10.2615 10.2615 10.5414 10.5414 10.6874 10.6874 11.0682 11.0682 11.4453 11.4453 11.6248 11.6248 11.7597 11.7597 11.8633 11.8633 12.0449 12.0449 12.0894 12.0894 12.3789 12.3789 12.7539 12.7539 12.8296 12.8296 12.9231 12.9231 12.9629 12.9629 13.0861 13.0861 13.3978 13.3978 13.6709 13.6709 13.9152 13.9152 15.6169 15.6169 16.9034 16.9034 17.1328 17.1328 17.7924 17.7924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3106 ( 2073 PWs) bands (ev): 3.6630 3.6630 4.2552 4.2552 6.8040 6.8040 7.3974 7.3974 9.7870 9.7870 10.2132 10.2132 10.2245 10.2245 10.3302 10.3302 10.9786 10.9786 11.1987 11.1987 11.3436 11.3436 11.4280 11.4280 11.9183 11.9183 11.9575 11.9575 12.0296 12.0296 12.1285 12.1285 12.4489 12.4489 12.7110 12.7110 12.7415 12.7415 12.8066 12.8066 13.0250 13.0250 13.0678 13.0678 13.4378 13.4378 13.5384 13.5384 14.7092 14.7092 15.8386 15.8386 16.6381 16.6381 17.2242 17.2242 18.7347 18.7347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2083 PWs) bands (ev): 1.6485 1.6485 5.0574 5.0574 8.1651 8.1651 8.8480 8.8480 8.8915 8.8915 9.5361 9.5361 10.4724 10.4724 10.5350 10.5350 10.8673 10.8673 10.8820 10.8820 11.1264 11.1264 11.2275 11.2275 12.0970 12.0970 12.1977 12.1977 12.2627 12.2627 12.6157 12.6157 12.7489 12.7489 12.8570 12.8570 12.8890 12.8890 13.1060 13.1060 13.3969 13.3969 13.6141 13.6141 13.9852 13.9852 14.0924 14.0924 14.1703 14.1703 16.6905 16.6905 16.9081 16.9081 17.0161 17.0161 18.8525 18.8525 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1553 ( 2071 PWs) bands (ev): 1.8717 1.8717 4.5554 4.5554 7.9251 7.9251 8.8967 8.8967 9.5148 9.5148 9.5306 9.5306 10.2304 10.2304 10.3277 10.3277 10.9018 10.9018 11.0692 11.0692 11.1510 11.1510 11.3932 11.3932 12.0570 12.0570 12.1662 12.1662 12.2877 12.2877 12.5537 12.5537 12.7197 12.7197 12.8371 12.8371 12.9330 12.9330 13.1694 13.1694 13.2193 13.2193 13.4583 13.4583 14.2031 14.2031 14.2997 14.2997 14.5779 14.5779 15.6667 15.6667 16.5174 16.5174 18.3521 18.3521 18.7466 18.7466 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 0.9790 0.9790 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3106 ( 2068 PWs) bands (ev): 2.5191 2.5191 3.5017 3.5017 8.1551 8.1551 8.6494 8.6494 9.5982 9.5982 9.8629 9.8629 10.0606 10.0606 10.1716 10.1716 11.0962 11.0962 11.1859 11.1859 11.2056 11.2056 11.3587 11.3587 12.1772 12.1772 12.2236 12.2236 12.4132 12.4132 12.5192 12.5192 12.6037 12.6037 12.7003 12.7003 12.9671 12.9671 12.9999 12.9999 13.0551 13.0551 13.2196 13.2196 14.6332 14.6332 14.6925 14.6925 15.0426 15.0426 15.2123 15.2123 16.5826 16.5826 18.1848 18.1848 19.2202 19.2202 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 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 = 0.1429 0.4124-0.0000 ( 2064 PWs) bands (ev): 2.5715 2.5715 4.8018 4.8018 7.7026 7.7026 8.8578 8.8578 8.9210 8.9210 9.7201 9.7201 10.2759 10.2759 10.7486 10.7486 10.9766 10.9766 11.0157 11.0157 11.1418 11.1418 11.4762 11.4762 11.8354 11.8354 11.9571 11.9571 12.1603 12.1603 12.3398 12.3398 12.5453 12.5453 12.7484 12.7484 12.8252 12.8252 12.8796 12.8796 13.0842 13.0842 13.2412 13.2412 13.2878 13.2878 13.6503 13.6503 14.0453 14.0453 15.5893 15.5893 16.1965 16.1965 16.7346 16.7346 18.6509 18.6509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1553 ( 2071 PWs) bands (ev): 2.7759 2.7759 4.6745 4.6745 7.4491 7.4491 8.2355 8.2355 9.4453 9.4453 9.7869 9.7869 10.1917 10.1917 10.4305 10.4305 11.0009 11.0009 11.1365 11.1365 11.2774 11.2774 11.6530 11.6530 11.7319 11.7319 11.9518 11.9518 12.1373 12.1373 12.2868 12.2868 12.4276 12.4276 12.7888 12.7888 12.8388 12.8388 12.9281 12.9281 13.0227 13.0227 13.2176 13.2176 13.4538 13.4538 13.7770 13.7770 14.1505 14.1505 15.3323 15.3323 16.1051 16.1051 17.7087 17.7087 18.8261 18.8261 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3106 ( 2066 PWs) bands (ev): 3.3497 3.3497 4.1222 4.1222 7.3449 7.3449 7.8225 7.8225 9.3656 9.3656 9.7999 9.7999 10.1996 10.1996 10.2576 10.2576 11.0974 11.0974 11.2262 11.2262 11.3542 11.3542 11.4244 11.4244 11.9377 11.9377 11.9709 11.9709 12.2221 12.2221 12.2829 12.2829 12.4043 12.4043 12.6629 12.6629 12.8049 12.8049 12.8701 12.8701 13.0170 13.0170 13.0842 13.0842 13.6860 13.6860 13.9211 13.9211 14.3350 14.3350 14.8989 14.8989 17.1514 17.1514 18.6189 18.6189 19.2217 19.2217 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2056 PWs) bands (ev): 3.4404 3.4404 4.2104 4.2104 7.1650 7.1650 9.2553 9.2553 9.5472 9.5472 9.5546 9.5546 9.8194 9.8194 10.9126 10.9126 10.9552 10.9552 11.0081 11.0081 11.2631 11.2631 11.6811 11.6811 11.8332 11.8332 11.8514 11.8514 11.9814 11.9814 12.1198 12.1198 12.4274 12.4274 12.5898 12.5898 12.6935 12.6935 12.8334 12.8334 12.9762 12.9762 13.0125 13.0125 13.1392 13.1392 13.6988 13.6988 13.9355 13.9355 15.1233 15.1233 15.7912 15.7912 16.6857 16.6857 18.5233 18.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1553 ( 2060 PWs) bands (ev): 3.6063 3.6063 4.3032 4.3032 7.0318 7.0318 8.4428 8.4428 8.9434 8.9434 10.0955 10.0955 10.1232 10.1232 10.5194 10.5194 10.9878 10.9878 11.1263 11.1263 11.5074 11.5074 11.6716 11.6716 11.7353 11.7353 11.8385 11.8385 11.9780 11.9780 12.0815 12.0815 12.3837 12.3837 12.7023 12.7023 12.7616 12.7616 12.8062 12.8062 12.9918 12.9918 13.0266 13.0266 13.2775 13.2775 13.5868 13.5868 13.9223 13.9223 15.5375 15.5375 15.9551 15.9551 17.2179 17.2179 18.7322 18.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3106 ( 2078 PWs) bands (ev): 4.0233 4.0233 4.3598 4.3598 6.8408 6.8408 7.3495 7.3495 9.0997 9.0997 9.7005 9.7005 10.3029 10.3029 10.3683 10.3683 11.1296 11.1296 11.2074 11.2074 11.4498 11.4498 11.5161 11.5161 11.7942 11.7942 11.8449 11.8449 12.0662 12.0662 12.0791 12.0791 12.5726 12.5726 12.6826 12.6826 12.7192 12.7192 12.8603 12.8603 12.9865 12.9865 13.0323 13.0323 13.3745 13.3745 13.4143 13.4143 14.2507 14.2507 14.8528 14.8528 17.5566 17.5566 18.6489 18.6489 19.5520 19.5520 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 0.5844 0.5844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2068 PWs) bands (ev): 3.5083 3.5083 4.3790 4.3790 7.1864 7.1864 8.6863 8.6863 9.2610 9.2610 9.5917 9.5917 10.1230 10.1230 10.5821 10.5821 11.1512 11.1512 11.2069 11.2069 11.4508 11.4508 11.4929 11.4929 11.8490 11.8490 11.9623 11.9623 12.1123 12.1123 12.2116 12.2116 12.3566 12.3566 12.5424 12.5424 12.5600 12.5600 12.7388 12.7388 12.9118 12.9118 13.0114 13.0114 13.1248 13.1248 13.6920 13.6920 14.3683 14.3683 15.3056 15.3056 15.4443 15.4443 15.6144 15.6144 18.9029 18.9029 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1553 ( 2058 PWs) bands (ev): 3.6749 3.6749 4.4437 4.4437 7.3574 7.3574 8.0135 8.0135 8.7314 8.7314 9.7877 9.7877 10.2478 10.2478 10.2749 10.2749 11.1680 11.1680 11.2745 11.2745 11.4749 11.4749 11.5228 11.5228 11.8548 11.8548 11.8836 11.8836 12.0437 12.0437 12.1866 12.1866 12.3868 12.3868 12.6074 12.6074 12.7139 12.7139 12.8488 12.8488 12.9253 12.9253 13.0296 13.0296 13.1701 13.1701 13.6092 13.6092 14.2068 14.2068 14.6025 14.6025 16.2444 16.2444 17.0664 17.0664 19.7394 19.7394 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 0.9726 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3106 ( 2064 PWs) bands (ev): 4.0923 4.0923 4.4434 4.4434 7.3868 7.3868 7.5054 7.5054 8.3394 8.3394 9.0481 9.0481 10.3335 10.3335 10.3675 10.3675 11.2074 11.2074 11.2864 11.2864 11.4299 11.4299 11.4939 11.4939 11.7902 11.7902 11.8576 11.8576 12.0569 12.0569 12.1602 12.1602 12.5856 12.5856 12.7536 12.7536 12.7639 12.7639 12.8986 12.8986 12.9524 12.9524 13.0112 13.0112 13.3039 13.3039 13.4745 13.4745 14.0738 14.0738 14.2150 14.2150 18.1879 18.1879 19.2273 19.2273 20.7879 20.7879 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 0.9509 0.9509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2553 ev ! total energy = -425.90888374 Ry Harris-Foulkes estimate = -425.90888374 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.14957204 Ry hartree contribution = 99.00519476 Ry xc contribution = -181.09834596 Ry ewald contribution = -280.66595315 Ry smearing contrib. (-TS) = -0.00020735 Ry convergence has been achieved in 9 iterations Writing output data file Ni2Ge.save init_run : 0.86s CPU 0.93s WALL ( 1 calls) electrons : 20.32s CPU 20.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.30s CPU 17.84s WALL ( 9 calls) sum_band : 2.57s CPU 2.63s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.45s CPU 0.45s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 456 calls) cegterg : 16.79s CPU 17.14s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.95s WALL ( 216 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 9.21s CPU 9.54s WALL ( 877 calls) s_psi : 0.91s CPU 0.91s WALL ( 877 calls) g_psi : 0.02s CPU 0.02s WALL ( 637 calls) cdiaghg : 5.89s CPU 5.95s WALL ( 853 calls) cegterg:over : 0.54s CPU 0.54s WALL ( 637 calls) cegterg:upda : 0.36s CPU 0.35s WALL ( 637 calls) cegterg:last : 0.13s CPU 0.13s WALL ( 216 calls) cdiaghg:chol : 0.37s CPU 0.34s WALL ( 853 calls) cdiaghg:inve : 0.23s CPU 0.22s WALL ( 853 calls) cdiaghg:para : 0.44s CPU 0.38s WALL ( 1706 calls) Called by h_psi: h_psi:vloc : 7.18s CPU 7.51s WALL ( 877 calls) h_psi:vnl : 2.01s CPU 2.02s WALL ( 877 calls) add_vuspsi : 1.06s CPU 1.12s WALL ( 877 calls) General routines calbec : 1.17s CPU 1.14s WALL ( 1093 calls) fft : 0.06s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 7.76s CPU 8.09s WALL ( 179844 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.07s CPU 4.13s WALL ( 180214 calls) PWSCF : 23.18s CPU 25.33s WALL This run was terminated on: 18:35:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=