Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:20 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 908 601 95 Max 29 22 8 912 622 98 Sum 1015 769 223 32731 22063 3473 bravais-lattice index = 14 lattice parameter (alat) = 7.6496 a.u. unit-cell volume = 490.6056 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.649611 celldm(2)= 1.000000 celldm(3)= 1.265563 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 1.265563 ) 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 0.790162 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 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 ) ( -0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( -0.6327816 ) 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 ) ( -0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( -0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( 0.6327816 ) 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 ) ( -0.6327816 ) 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 ) ( -0.6327816 ) 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 0.1580324), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3160648), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1580324), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3160648), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1580324), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3160648), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1580324), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3160648), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1580324), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3160648), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1580324), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3160648), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1580324), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3160648), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1580324), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3160648), 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: 32731 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 22063 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 168, 58) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 912) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 168, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99731, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.2 secs total energy = -525.73288182 Ry Harris-Foulkes estimate = -527.28037046 Ry estimated scf accuracy < 1.79338836 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 4.5 total cpu time spent up to now is 8.8 secs total energy = -522.26246004 Ry Harris-Foulkes estimate = -532.19358359 Ry estimated scf accuracy < 50.25756940 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 3.8 total cpu time spent up to now is 12.0 secs total energy = -527.02322788 Ry Harris-Foulkes estimate = -527.04187890 Ry estimated scf accuracy < 0.08407781 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 1.2 total cpu time spent up to now is 13.9 secs total energy = -527.02923008 Ry Harris-Foulkes estimate = -527.02994763 Ry estimated scf accuracy < 0.00340921 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 3.3 total cpu time spent up to now is 16.5 secs total energy = -527.02993779 Ry Harris-Foulkes estimate = -527.03003650 Ry estimated scf accuracy < 0.00036076 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -527.02999712 Ry Harris-Foulkes estimate = -527.03000950 Ry estimated scf accuracy < 0.00007588 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.3 secs total energy = -527.03000209 Ry Harris-Foulkes estimate = -527.03000330 Ry estimated scf accuracy < 0.00000350 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 3.2 total cpu time spent up to now is 23.0 secs total energy = -527.03000336 Ry Harris-Foulkes estimate = -527.03000348 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -527.03000343 Ry Harris-Foulkes estimate = -527.03000343 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.8 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2763 PWs) bands (ev): -9.6934 -9.6934 -9.6519 -9.6519 -9.6484 -9.6484 -9.6327 -9.6327 -8.6744 -8.6744 -8.6442 -8.6442 -8.6273 -8.6273 -8.6060 -8.6060 -8.6013 -8.6013 -8.5829 -8.5829 1.3357 1.3357 6.5258 6.5258 7.4205 7.4205 9.0930 9.0930 9.1431 9.1431 9.3349 9.3349 9.9686 9.9686 9.9807 9.9807 10.4284 10.4284 10.5826 10.5826 11.0823 11.0823 11.1734 11.1734 12.4922 12.4922 13.9394 13.9394 14.3021 14.3021 15.5923 15.5923 15.8490 15.8490 16.4660 16.4660 17.9797 17.9798 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 0.1580 ( 2781 PWs) bands (ev): -9.6889 -9.6889 -9.6524 -9.6524 -9.6505 -9.6505 -9.6349 -9.6349 -8.6655 -8.6655 -8.6485 -8.6485 -8.6372 -8.6372 -8.5993 -8.5993 -8.5932 -8.5932 -8.5914 -8.5914 1.5719 1.5719 5.0009 5.0009 8.9696 8.9696 9.2214 9.2214 9.2544 9.2544 9.4751 9.4751 10.0407 10.0407 10.0640 10.0640 10.3190 10.3190 10.4300 10.4300 10.8981 10.8981 10.9770 10.9770 12.5673 12.5673 14.2756 14.2756 14.6426 14.6426 15.6026 15.6026 15.8835 15.8835 16.7964 16.7964 17.3258 17.3258 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 0.3161 ( 2758 PWs) bands (ev): -9.6772 -9.6772 -9.6632 -9.6632 -9.6463 -9.6463 -9.6403 -9.6403 -8.6526 -8.6526 -8.6490 -8.6490 -8.6423 -8.6423 -8.6140 -8.6140 -8.5893 -8.5893 -8.5863 -8.5863 2.2767 2.2767 3.4351 3.4351 9.5415 9.5415 9.5588 9.5588 9.8106 9.8106 9.9525 9.9525 9.9621 9.9621 10.0126 10.0126 10.2989 10.2989 10.3013 10.3013 10.5852 10.5852 10.6134 10.6134 13.5098 13.5098 14.8958 14.8958 15.3562 15.3562 15.5123 15.5123 15.5867 15.5867 15.8414 15.8414 17.7293 17.7293 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 ( 2765 PWs) bands (ev): -9.6909 -9.6909 -9.6522 -9.6522 -9.6472 -9.6472 -9.6327 -9.6327 -8.6722 -8.6722 -8.6448 -8.6448 -8.6273 -8.6273 -8.6025 -8.6025 -8.5966 -8.5966 -8.5855 -8.5855 1.5907 1.5907 6.4480 6.4480 7.7007 7.7007 9.1504 9.1504 9.1973 9.1973 9.3028 9.3028 9.8757 9.8757 9.9378 9.9378 10.3785 10.3785 10.5734 10.5734 11.0773 11.0773 11.1678 11.1678 12.3421 12.3421 12.4301 12.4301 13.1559 13.1559 14.9083 14.9083 16.6763 16.6763 17.5621 17.5621 18.1809 18.1809 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 0.1580 ( 2768 PWs) bands (ev): -9.6870 -9.6870 -9.6552 -9.6552 -9.6469 -9.6469 -9.6339 -9.6339 -8.6653 -8.6653 -8.6463 -8.6463 -8.6357 -8.6357 -8.5987 -8.5987 -8.5932 -8.5932 -8.5892 -8.5892 1.8253 1.8253 5.1665 5.1665 8.5998 8.5998 9.2751 9.2751 9.4239 9.4239 9.6448 9.6448 9.9192 9.9192 10.0009 10.0009 10.2652 10.2652 10.4503 10.4503 10.8746 10.8746 10.9530 10.9530 12.4485 12.4485 12.8447 12.8447 13.5169 13.5169 14.7563 14.7563 16.3089 16.3089 16.7308 16.7308 18.1319 18.1319 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 0.3161 ( 2758 PWs) bands (ev): -9.6770 -9.6770 -9.6648 -9.6648 -9.6433 -9.6433 -9.6380 -9.6380 -8.6545 -8.6545 -8.6475 -8.6475 -8.6380 -8.6380 -8.6148 -8.6148 -8.5879 -8.5879 -8.5847 -8.5847 2.5234 2.5234 3.6619 3.6619 9.1835 9.1835 9.5682 9.5682 9.6696 9.6696 9.8136 9.8136 9.9371 9.9371 10.0975 10.0975 10.2883 10.2883 10.3587 10.3587 10.5683 10.5683 10.6052 10.6052 13.0892 13.0892 13.8455 13.8455 14.1919 14.1919 14.4148 14.4148 15.3701 15.3701 15.8274 15.8274 17.5154 17.5154 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 ( 2771 PWs) bands (ev): -9.6849 -9.6849 -9.6578 -9.6578 -9.6406 -9.6406 -9.6326 -9.6326 -8.6673 -8.6673 -8.6462 -8.6462 -8.6244 -8.6244 -8.6062 -8.6062 -8.5886 -8.5886 -8.5790 -8.5790 2.3437 2.3437 6.0805 6.0805 8.4623 8.4623 8.5974 8.5974 9.2715 9.2715 9.4052 9.4052 9.9376 9.9376 9.9486 9.9486 10.2173 10.2173 10.6191 10.6191 10.8223 10.8223 11.0820 11.0820 11.1646 11.1646 11.9074 11.9074 12.1763 12.1763 13.8940 13.8940 15.5982 15.5982 17.0416 17.0416 17.5376 17.5376 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1580 ( 2765 PWs) bands (ev): -9.6824 -9.6824 -9.6605 -9.6605 -9.6401 -9.6401 -9.6323 -9.6323 -8.6650 -8.6650 -8.6417 -8.6417 -8.6307 -8.6307 -8.6073 -8.6073 -8.5887 -8.5887 -8.5790 -8.5790 2.5705 2.5705 5.4819 5.4819 8.0213 8.0213 8.9962 8.9962 9.3576 9.3576 9.5898 9.5898 9.9561 9.9561 10.1424 10.1424 10.2937 10.2937 10.5296 10.5296 10.7228 10.7228 10.8702 10.8702 11.2737 11.2737 12.3537 12.3537 12.5457 12.5457 13.3178 13.3178 15.7415 15.7415 16.2589 16.2589 17.4731 17.4731 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 0.0000 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 0.3161 ( 2741 PWs) bands (ev): -9.6758 -9.6758 -9.6675 -9.6675 -9.6372 -9.6372 -9.6337 -9.6337 -8.6573 -8.6573 -8.6447 -8.6447 -8.6295 -8.6295 -8.6157 -8.6157 -8.5856 -8.5856 -8.5806 -8.5806 3.2372 3.2372 4.2833 4.2833 8.2875 8.2875 8.8138 8.8138 9.5917 9.5917 9.7972 9.7972 9.8791 9.8791 10.1945 10.1945 10.3156 10.3156 10.4282 10.4282 10.5446 10.5446 10.6029 10.6029 11.5851 11.5851 12.1196 12.1196 13.3637 13.3637 14.2761 14.2761 14.6592 14.6592 15.6134 15.6134 17.1868 17.1868 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 0.0034 0.0034 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 ( 2746 PWs) bands (ev): -9.6784 -9.6784 -9.6647 -9.6647 -9.6360 -9.6360 -9.6315 -9.6315 -8.6615 -8.6615 -8.6502 -8.6502 -8.6203 -8.6203 -8.6135 -8.6135 -8.5815 -8.5815 -8.5707 -8.5707 3.5242 3.5242 5.0466 5.0466 7.7753 7.7753 9.3024 9.3024 9.4055 9.4055 9.4826 9.4826 10.1952 10.1952 10.2673 10.2673 10.3908 10.3908 10.5655 10.5655 10.6741 10.6741 10.9725 10.9725 11.0683 11.0683 11.1656 11.1656 11.4117 11.4117 12.8936 12.8936 14.2867 14.2867 16.3370 16.3370 17.6952 17.6952 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 0.1580 ( 2739 PWs) bands (ev): -9.6774 -9.6774 -9.6657 -9.6657 -9.6356 -9.6356 -9.6305 -9.6305 -8.6648 -8.6648 -8.6383 -8.6383 -8.6263 -8.6263 -8.6140 -8.6140 -8.5855 -8.5855 -8.5704 -8.5704 3.7220 3.7220 5.0998 5.0998 7.4193 7.4193 8.7813 8.7813 9.3737 9.3737 9.4775 9.4775 10.1352 10.1352 10.2758 10.2758 10.4233 10.4233 10.5493 10.5493 10.6395 10.6395 10.7383 10.7383 11.0565 11.0565 11.2006 11.2006 11.7719 11.7719 13.3660 13.3660 15.2834 15.2834 15.9812 15.9812 16.9007 16.9007 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 0.3161 ( 2742 PWs) bands (ev): -9.6742 -9.6742 -9.6694 -9.6694 -9.6331 -9.6331 -9.6306 -9.6306 -8.6590 -8.6590 -8.6433 -8.6433 -8.6225 -8.6225 -8.6155 -8.6155 -8.5850 -8.5850 -8.5763 -8.5763 4.2667 4.2667 4.9097 4.9097 7.1554 7.1554 7.7946 7.7946 9.5747 9.5747 9.7485 9.7485 9.8752 9.8752 10.1863 10.1863 10.4146 10.4146 10.4807 10.4807 10.5660 10.5660 10.6353 10.6353 10.9262 10.9262 10.9846 10.9846 12.7955 12.7955 14.1913 14.1913 14.5121 14.5121 15.4941 15.4941 17.7119 17.7119 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 ( 2769 PWs) bands (ev): -9.6868 -9.6868 -9.6559 -9.6559 -9.6424 -9.6424 -9.6327 -9.6327 -8.6691 -8.6691 -8.6444 -8.6444 -8.6274 -8.6274 -8.6029 -8.6029 -8.5886 -8.5886 -8.5841 -8.5841 2.0951 2.0951 6.2533 6.2533 8.2360 8.2360 8.9892 8.9892 9.2110 9.2110 9.2445 9.2445 9.8625 9.8625 9.9206 9.9206 10.2498 10.2498 10.6113 10.6113 11.0089 11.0089 11.1179 11.1179 11.1727 11.1727 11.8894 11.8894 12.2918 12.2918 15.3758 15.3758 15.9309 15.9309 16.3715 16.3715 17.8592 17.8592 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 0.1580 ( 2763 PWs) bands (ev): -9.6838 -9.6838 -9.6589 -9.6589 -9.6419 -9.6419 -9.6328 -9.6328 -8.6651 -8.6651 -8.6427 -8.6427 -8.6331 -8.6331 -8.6037 -8.6037 -8.5881 -8.5881 -8.5843 -8.5843 2.3251 2.3251 5.4200 5.4200 8.3103 8.3103 9.1402 9.1402 9.2956 9.2956 9.6558 9.6558 9.8104 9.8104 10.1457 10.1457 10.2242 10.2242 10.5206 10.5206 10.7807 10.7807 10.8990 10.8990 11.5552 11.5552 12.0512 12.0512 12.8122 12.8122 14.5899 14.5899 14.7617 14.7617 17.1638 17.1638 17.6222 17.6222 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 0.3452 0.3452 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 0.3161 ( 2752 PWs) bands (ev): -9.6762 -9.6762 -9.6668 -9.6668 -9.6388 -9.6388 -9.6348 -9.6348 -8.6565 -8.6565 -8.6456 -8.6456 -8.6318 -8.6318 -8.6150 -8.6150 -8.5861 -8.5861 -8.5824 -8.5824 3.0044 3.0044 4.0888 4.0888 8.6734 8.6734 9.1339 9.1339 9.5245 9.5245 9.7690 9.7690 9.8374 9.8374 10.1920 10.1920 10.3415 10.3415 10.3928 10.3928 10.5523 10.5523 10.6001 10.6001 12.2013 12.2013 12.4886 12.4886 13.2129 13.2129 13.4536 13.4536 14.9670 14.9670 16.8809 16.8809 18.2998 18.2999 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 ( 2749 PWs) bands (ev): -9.6808 -9.6808 -9.6623 -9.6623 -9.6363 -9.6363 -9.6322 -9.6322 -8.6654 -8.6654 -8.6451 -8.6451 -8.6279 -8.6279 -8.6046 -8.6046 -8.5823 -8.5823 -8.5757 -8.5757 3.0689 3.0689 5.6807 5.6807 7.9769 7.9769 9.0671 9.0671 9.1741 9.1741 9.2167 9.2167 9.8693 9.8693 10.0993 10.0993 10.3753 10.3753 10.4997 10.4997 10.7065 10.7065 11.0707 11.0707 11.1031 11.1031 11.1984 11.1984 11.9475 11.9475 14.1079 14.1079 14.6747 14.6747 15.9963 15.9963 16.9417 16.9417 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1580 ( 2754 PWs) bands (ev): -9.6791 -9.6791 -9.6640 -9.6640 -9.6362 -9.6362 -9.6312 -9.6312 -8.6647 -8.6647 -8.6394 -8.6394 -8.6302 -8.6302 -8.6072 -8.6072 -8.5849 -8.5849 -8.5759 -8.5759 3.2821 3.2821 5.4948 5.4948 7.7881 7.7881 8.5763 8.5763 9.1528 9.1528 9.5239 9.5239 9.8502 9.8502 10.1621 10.1621 10.4420 10.4420 10.5645 10.5645 10.6686 10.6686 10.8019 10.8019 11.0950 11.0950 11.5044 11.5044 12.0370 12.0370 13.6374 13.6374 14.4433 14.4433 16.3898 16.3898 17.8881 17.8881 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 0.5994 0.5994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3161 ( 2760 PWs) bands (ev): -9.6747 -9.6747 -9.6686 -9.6686 -9.6341 -9.6341 -9.6312 -9.6312 -8.6589 -8.6589 -8.6424 -8.6424 -8.6256 -8.6256 -8.6125 -8.6125 -8.5855 -8.5855 -8.5796 -8.5796 3.8935 3.8935 4.7717 4.7717 7.7891 7.7891 8.2603 8.2603 9.3065 9.3065 9.5702 9.5702 9.9015 9.9015 10.2058 10.2058 10.3480 10.3480 10.4527 10.4527 10.5549 10.5549 10.6358 10.6358 11.1608 11.1608 11.4967 11.4967 12.0372 12.0372 12.8502 12.8502 15.6577 15.6577 17.2019 17.2019 18.1342 18.1342 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 0.5952 0.5952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2738 PWs) bands (ev): -9.6768 -9.6768 -9.6667 -9.6667 -9.6348 -9.6348 -9.6307 -9.6307 -8.6632 -8.6632 -8.6469 -8.6469 -8.6288 -8.6288 -8.6034 -8.6034 -8.5803 -8.5803 -8.5713 -8.5713 4.1822 4.1822 4.6721 4.6721 7.4615 7.4615 9.0722 9.0722 9.1223 9.1223 9.7275 9.7275 9.8982 9.8982 10.2364 10.2364 10.4085 10.4085 10.7196 10.7196 10.9045 10.9045 11.0172 11.0172 11.0687 11.0687 11.1619 11.1619 11.3632 11.3632 13.2737 13.2737 13.9063 13.9063 15.9632 15.9632 16.7110 16.7110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1580 ( 2748 PWs) bands (ev): -9.6760 -9.6760 -9.6672 -9.6672 -9.6345 -9.6345 -9.6297 -9.6297 -8.6646 -8.6646 -8.6375 -8.6375 -8.6309 -8.6309 -8.6060 -8.6060 -8.5849 -8.5849 -8.5718 -8.5718 4.3378 4.3378 4.8102 4.8102 7.3374 7.3374 8.7464 8.7464 8.9970 8.9970 9.5158 9.5158 9.9460 9.9460 10.2309 10.2309 10.4303 10.4303 10.5377 10.5377 10.6462 10.6462 10.8912 10.8912 11.0527 11.0527 11.0957 11.0957 11.3446 11.3446 13.8379 13.8379 14.3100 14.3100 15.7896 15.7896 17.5167 17.5167 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 0.3161 ( 2762 PWs) bands (ev): -9.6737 -9.6737 -9.6693 -9.6693 -9.6325 -9.6325 -9.6294 -9.6294 -8.6601 -8.6601 -8.6403 -8.6403 -8.6244 -8.6244 -8.6095 -8.6095 -8.5863 -8.5863 -8.5783 -8.5783 4.7266 4.7266 4.9886 4.9886 7.1490 7.1490 7.7117 7.7117 9.1730 9.1730 9.4493 9.4493 9.9843 9.9843 10.1308 10.1308 10.3484 10.3484 10.4827 10.4827 10.5520 10.5520 10.6562 10.6562 10.9138 10.9138 10.9412 10.9412 11.8479 11.8479 12.6813 12.6813 15.9755 15.9755 17.2317 17.2317 18.5269 18.5269 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 = 0.2857 0.4949-0.0000 ( 2750 PWs) bands (ev): -9.6770 -9.6770 -9.6669 -9.6669 -9.6340 -9.6340 -9.6303 -9.6303 -8.6653 -8.6653 -8.6427 -8.6427 -8.6344 -8.6344 -8.5944 -8.5944 -8.5822 -8.5822 -8.5733 -8.5733 4.1514 4.1514 5.1781 5.1781 6.9445 6.9445 8.7790 8.7790 8.9366 8.9366 9.7861 9.7861 9.8719 9.8719 10.0092 10.0092 10.4239 10.4239 10.7068 10.7068 10.8766 10.8766 11.0707 11.0707 11.1603 11.1603 11.3511 11.3511 12.0620 12.0620 13.3974 13.3974 14.0947 14.0947 14.4875 14.4875 15.8933 15.8933 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 0.1929 0.1929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1580 ( 2750 PWs) bands (ev): -9.6758 -9.6758 -9.6675 -9.6675 -9.6340 -9.6340 -9.6292 -9.6292 -8.6646 -8.6646 -8.6379 -8.6379 -8.6331 -8.6331 -8.5980 -8.5980 -8.5846 -8.5846 -8.5762 -8.5762 4.3194 4.3194 5.2188 5.2188 7.1738 7.1738 8.3853 8.3853 8.7493 8.7493 9.7902 9.7902 9.8683 9.8683 10.0189 10.0189 10.4380 10.4380 10.5567 10.5567 10.6647 10.6647 10.9286 10.9286 11.0693 11.0693 11.1945 11.1945 11.7606 11.7606 12.4352 12.4352 14.9091 14.9091 16.0955 16.0955 17.3827 17.3827 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 = 0.2857 0.4949 0.3161 ( 2755 PWs) bands (ev): -9.6737 -9.6737 -9.6688 -9.6688 -9.6324 -9.6324 -9.6288 -9.6288 -8.6609 -8.6609 -8.6363 -8.6363 -8.6270 -8.6270 -8.6037 -8.6037 -8.5872 -8.5872 -8.5826 -8.5826 4.7501 4.7501 5.1524 5.1524 7.6960 7.6960 7.8618 7.8618 8.4584 8.4584 9.1551 9.1551 9.9800 9.9800 10.1117 10.1117 10.2433 10.2433 10.4586 10.4586 10.5317 10.5317 10.6354 10.6354 11.0620 11.0620 11.2233 11.2233 11.3833 11.3833 11.7248 11.7248 17.0667 17.0667 18.0783 18.0783 19.9096 19.9096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0425 ev ! total energy = -527.03000343 Ry Harris-Foulkes estimate = -527.03000343 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.05054376 Ry hartree contribution = 118.18573184 Ry xc contribution = -179.79858701 Ry ewald contribution = -332.36625016 Ry smearing contrib. (-TS) = -0.00035433 Ry convergence has been achieved in 10 iterations Writing output data file NiSn.save init_run : 0.91s CPU 0.96s WALL ( 1 calls) electrons : 24.08s CPU 24.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.75s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.81s CPU 20.24s WALL ( 10 calls) sum_band : 3.65s CPU 3.69s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.02s WALL ( 11 calls) newd : 0.61s CPU 0.62s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 504 calls) cegterg : 19.02s CPU 19.34s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.02s WALL ( 240 calls) addusdens : 0.26s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 11.79s CPU 12.08s WALL ( 911 calls) s_psi : 0.91s CPU 0.88s WALL ( 911 calls) g_psi : 0.03s CPU 0.02s WALL ( 647 calls) cdiaghg : 5.34s CPU 5.46s WALL ( 887 calls) cegterg:over : 0.51s CPU 0.52s WALL ( 647 calls) cegterg:upda : 0.43s CPU 0.39s WALL ( 647 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 240 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 887 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 887 calls) cdiaghg:para : 0.28s CPU 0.33s WALL ( 1774 calls) Called by h_psi: h_psi:vloc : 10.05s CPU 10.21s WALL ( 911 calls) h_psi:vnl : 1.72s CPU 1.85s WALL ( 911 calls) add_vuspsi : 0.90s CPU 1.00s WALL ( 911 calls) General routines calbec : 1.08s CPU 1.12s WALL ( 1151 calls) fft : 0.06s CPU 0.05s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 11.35s CPU 11.52s WALL ( 174472 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.46s CPU 4.51s WALL ( 174881 calls) PWSCF : 27.69s CPU 29.83s WALL This run was terminated on: 20:55:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=