Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:53 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 27 22 6 903 636 99 Max 28 23 8 908 651 102 Sum 1003 805 235 32575 23203 3605 bravais-lattice index = 14 lattice parameter (alat) = 7.8424 a.u. unit-cell volume = 531.4437 (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 = 47.0000 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)= 7.842363 celldm(2)= 1.000000 celldm(3)= 1.272289 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 1.272289 ) 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 0.785985 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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 Pb 14.00 207.20000 Pb( 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 ) ( 0.6361446 ) 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 0.1571970), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3143939), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1571970), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3143939), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1571970), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3143939), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1571970), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3143939), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1571970), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3143939), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1571970), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3143939), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1571970), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3143939), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1571970), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3143939), 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: 32575 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 23203 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 182, 58) NL pseudopotentials 0.19 Mb ( 91, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 908) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 182, 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) Initial potential from superposition of free atoms starting charge 47.99744, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 5.4 secs total energy = -469.34253129 Ry Harris-Foulkes estimate = -471.48799311 Ry estimated scf accuracy < 2.47457753 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 4.6 total cpu time spent up to now is 9.1 secs total energy = -465.00029839 Ry Harris-Foulkes estimate = -478.31918704 Ry estimated scf accuracy < 65.91339823 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.4 secs total energy = -471.11849466 Ry Harris-Foulkes estimate = -471.13830108 Ry estimated scf accuracy < 0.11402648 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 1.4 total cpu time spent up to now is 14.3 secs total energy = -471.11775137 Ry Harris-Foulkes estimate = -471.12437760 Ry estimated scf accuracy < 0.02777780 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -471.12093605 Ry Harris-Foulkes estimate = -471.12105774 Ry estimated scf accuracy < 0.00035227 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 4.5 total cpu time spent up to now is 19.7 secs total energy = -471.12129546 Ry Harris-Foulkes estimate = -471.12132771 Ry estimated scf accuracy < 0.00008351 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -471.12130247 Ry Harris-Foulkes estimate = -471.12130918 Ry estimated scf accuracy < 0.00003416 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 23.9 secs total energy = -471.12130561 Ry Harris-Foulkes estimate = -471.12130569 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.9 total cpu time spent up to now is 27.2 secs total energy = -471.12130575 Ry Harris-Foulkes estimate = -471.12130584 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.1 total cpu time spent up to now is 29.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2907 PWs) bands (ev): -5.8521 -5.8521 -5.8060 -5.8060 -5.7771 -5.7771 -5.7767 -5.7767 -3.3588 -3.3588 -3.2803 -3.2803 -3.2598 -3.2598 -3.2583 -3.2583 -3.2434 -3.2434 -3.1624 -3.1624 0.8799 0.8799 5.2135 5.2135 7.6745 7.6745 9.4160 9.4160 9.6447 9.6447 9.7014 9.7014 10.3584 10.3584 10.3878 10.3878 10.8058 10.8058 10.9532 10.9532 11.2660 11.2660 11.3595 11.3595 12.5276 12.5276 13.6894 13.6894 14.9375 14.9375 15.3405 15.3405 16.3283 16.3283 16.3477 16.3477 16.8921 16.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1572 ( 2896 PWs) bands (ev): -5.8444 -5.8444 -5.8037 -5.8037 -5.7837 -5.7837 -5.7800 -5.7800 -3.3401 -3.3401 -3.3036 -3.3036 -3.2906 -3.2906 -3.2309 -3.2309 -3.2134 -3.2134 -3.1813 -3.1813 1.1011 1.1011 4.2179 4.2179 8.7546 8.7546 9.5920 9.5920 9.7513 9.7513 9.8347 9.8347 10.4234 10.4234 10.4591 10.4591 10.7129 10.7129 10.7764 10.7764 11.1217 11.1217 11.2064 11.2064 12.4437 12.4437 13.9016 13.9016 15.2067 15.2067 15.3182 15.3182 16.3490 16.3490 16.4413 16.4413 16.6981 16.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3144 ( 2908 PWs) bands (ev): -5.8248 -5.8248 -5.8016 -5.8016 -5.7972 -5.7972 -5.7882 -5.7882 -3.3198 -3.3198 -3.3158 -3.3158 -3.2911 -3.2911 -3.2305 -3.2305 -3.2025 -3.2025 -3.1952 -3.1952 1.7610 1.7610 2.8352 2.8352 9.7354 9.7354 10.0384 10.0384 10.1334 10.1334 10.1931 10.1931 10.3085 10.3085 10.3955 10.3955 10.6467 10.6467 10.6564 10.6564 10.8900 10.8900 10.9074 10.9074 12.8008 12.8008 13.9448 13.9448 15.2201 15.2201 15.3070 15.3070 15.8029 15.8029 16.2644 16.2644 17.5656 17.5656 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 ( 2897 PWs) bands (ev): -5.8478 -5.8478 -5.8011 -5.8011 -5.7800 -5.7800 -5.7764 -5.7764 -3.3547 -3.3547 -3.2898 -3.2898 -3.2631 -3.2631 -3.2437 -3.2437 -3.2254 -3.2254 -3.1704 -3.1704 1.1173 1.1173 5.1582 5.1582 7.9524 7.9524 9.4636 9.4636 9.6305 9.6305 9.7197 9.7197 10.2571 10.2571 10.3271 10.3271 10.7391 10.7391 10.9303 10.9303 11.2608 11.2608 11.3535 11.3535 12.3666 12.3666 12.4852 12.4852 13.3558 13.3558 14.7632 14.7632 16.4719 16.4719 17.6805 17.6805 17.9591 17.9591 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 0.1572 ( 2902 PWs) bands (ev): -5.8415 -5.8415 -5.7990 -5.7990 -5.7886 -5.7886 -5.7761 -5.7761 -3.3400 -3.3400 -3.3007 -3.3007 -3.2851 -3.2851 -3.2260 -3.2260 -3.2076 -3.2076 -3.1860 -3.1860 1.3369 1.3369 4.3221 4.3221 8.6115 8.6115 9.6518 9.6518 9.7735 9.7735 9.9741 9.9741 10.2714 10.2714 10.3817 10.3817 10.6181 10.6181 10.8013 10.8013 11.1061 11.1061 11.1871 11.1871 12.3467 12.3467 12.7956 12.7956 13.6209 13.6209 14.6612 14.6612 16.0837 16.0837 16.9931 16.9931 17.8521 17.8521 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 0.3144 ( 2908 PWs) bands (ev): -5.8254 -5.8254 -5.8063 -5.8063 -5.7910 -5.7910 -5.7822 -5.7822 -3.3197 -3.3197 -3.3097 -3.3097 -3.2875 -3.2875 -3.2369 -3.2369 -3.1987 -3.1987 -3.1905 -3.1905 1.9876 1.9876 3.0307 3.0307 9.3466 9.3466 9.9295 9.9295 9.9691 9.9691 10.1483 10.1483 10.2947 10.2947 10.3990 10.3990 10.6450 10.6450 10.7040 10.7040 10.8799 10.8799 10.9023 10.9023 12.6598 12.6598 13.2046 13.2046 14.1257 14.1257 14.6925 14.6925 15.3009 15.3009 15.9607 15.9607 17.5892 17.5892 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 ( 2893 PWs) bands (ev): -5.8378 -5.8378 -5.7969 -5.7969 -5.7819 -5.7819 -5.7749 -5.7749 -3.3444 -3.3444 -3.3000 -3.3000 -3.2574 -3.2574 -3.2402 -3.2402 -3.2026 -3.2026 -3.1648 -3.1648 1.8102 1.8102 4.8963 4.8963 8.5809 8.5809 8.9793 8.9793 9.6836 9.6836 9.8486 9.8486 10.1195 10.1195 10.3023 10.3023 10.5504 10.5504 10.9411 10.9411 11.0562 11.0562 11.2763 11.2763 11.3541 11.3541 12.0329 12.0329 12.4064 12.4064 13.4960 13.4960 15.6936 15.6936 17.1831 17.1831 17.6247 17.6247 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 0.9999 0.9999 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 0.1572 ( 2889 PWs) bands (ev): -5.8342 -5.8342 -5.7999 -5.7999 -5.7844 -5.7844 -5.7723 -5.7723 -3.3393 -3.3393 -3.2959 -3.2959 -3.2662 -3.2662 -3.2391 -3.2391 -3.2030 -3.2030 -3.1682 -3.1682 2.0192 2.0192 4.4717 4.4717 8.2536 8.2536 9.2195 9.2195 9.7550 9.7550 9.9662 9.9662 10.2285 10.2285 10.4929 10.4929 10.5422 10.5422 10.8483 10.8483 11.0091 11.0091 11.1148 11.1148 11.4365 11.4365 12.3211 12.3211 12.8147 12.8147 13.0226 13.0226 15.7095 15.7095 16.5069 16.5069 17.2986 17.2986 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 0.3144 ( 2906 PWs) bands (ev): -5.8245 -5.8245 -5.8114 -5.8114 -5.7800 -5.7800 -5.7738 -5.7738 -3.3228 -3.3228 -3.2989 -3.2989 -3.2728 -3.2728 -3.2490 -3.2490 -3.1943 -3.1943 -3.1773 -3.1773 2.6240 2.6240 3.5316 3.5316 8.4325 8.4325 8.9567 8.9567 9.9645 9.9645 10.1337 10.1337 10.2018 10.2018 10.5054 10.5054 10.6523 10.6523 10.7497 10.7497 10.8712 10.8712 10.8940 10.8940 11.6616 11.6616 12.0909 12.0909 13.4290 13.4290 14.1087 14.1087 14.7040 14.7040 15.5888 15.5888 17.2601 17.2601 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 0.9949 0.9949 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 ( 2880 PWs) bands (ev): -5.8273 -5.8273 -5.8055 -5.8055 -5.7794 -5.7794 -5.7688 -5.7688 -3.3297 -3.3297 -3.3109 -3.3109 -3.2693 -3.2693 -3.2357 -3.2357 -3.1856 -3.1856 -3.1466 -3.1466 2.8359 2.8359 4.1923 4.1923 7.8288 7.8288 9.5984 9.5984 9.8030 9.8030 9.8752 9.8752 10.1590 10.1590 10.5773 10.5773 10.7636 10.7636 10.8065 10.8065 10.9703 10.9703 11.2576 11.2576 11.3154 11.3154 11.3649 11.3649 11.7922 11.7922 12.3804 12.3804 14.4152 14.4152 16.6927 16.6927 17.5084 17.5084 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 0.1572 ( 2886 PWs) bands (ev): -5.8266 -5.8266 -5.8069 -5.8069 -5.7790 -5.7790 -5.7673 -5.7673 -3.3380 -3.3380 -3.2885 -3.2885 -3.2669 -3.2669 -3.2415 -3.2415 -3.2015 -3.2015 -3.1464 -3.1464 3.0042 3.0042 4.1776 4.1776 7.5689 7.5689 9.0081 9.0081 9.7667 9.7667 9.8770 9.8770 10.2997 10.2997 10.5892 10.5892 10.7554 10.7554 10.8560 10.8560 10.8943 10.8943 11.0069 11.0069 11.2701 11.2701 11.3991 11.3991 12.0368 12.0368 12.9854 12.9854 15.2597 15.2597 16.2503 16.2503 16.9846 16.9846 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3144 ( 2886 PWs) bands (ev): -5.8222 -5.8222 -5.8140 -5.8140 -5.7736 -5.7736 -5.7681 -5.7681 -3.3256 -3.3256 -3.2946 -3.2946 -3.2583 -3.2583 -3.2539 -3.2539 -3.1951 -3.1951 -3.1637 -3.1637 3.4507 3.4507 3.9518 3.9518 7.4389 7.4389 8.0318 8.0318 9.9367 9.9367 10.1081 10.1081 10.1755 10.1755 10.5040 10.5040 10.7131 10.7131 10.7657 10.7657 10.8733 10.8733 10.9122 10.9122 11.1395 11.1395 11.1984 11.1984 12.9766 12.9766 14.1997 14.1997 14.3642 14.3642 15.3967 15.3967 17.7306 17.7306 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 ( 2891 PWs) bands (ev): -5.8408 -5.8408 -5.7962 -5.7962 -5.7825 -5.7825 -5.7757 -5.7757 -3.3487 -3.3487 -3.2933 -3.2933 -3.2647 -3.2647 -3.2385 -3.2385 -3.2016 -3.2016 -3.1733 -3.1733 1.5832 1.5832 5.0136 5.0136 8.4498 8.4498 9.2951 9.2951 9.5582 9.5582 9.7612 9.7612 10.1463 10.1463 10.2541 10.2541 10.5869 10.5869 10.9405 10.9405 11.1761 11.1761 11.3063 11.3063 11.3617 11.3617 12.0608 12.0608 12.4238 12.4238 14.9478 14.9478 15.6208 15.6208 16.6561 16.6561 17.9583 17.9583 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 0.9994 0.9994 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 0.1572 ( 2904 PWs) bands (ev): -5.8364 -5.8364 -5.7981 -5.7981 -5.7867 -5.7867 -5.7734 -5.7734 -3.3396 -3.3396 -3.2953 -3.2953 -3.2763 -3.2763 -3.2316 -3.2316 -3.1968 -3.1968 -3.1816 -3.1816 1.7967 1.7967 4.4561 4.4561 8.4721 8.4721 9.3994 9.3994 9.6735 9.6735 10.0624 10.0624 10.1152 10.1152 10.4102 10.4102 10.5465 10.5465 10.8501 10.8501 11.0465 11.0465 11.1411 11.1411 11.6561 11.6561 12.0802 12.0802 12.9378 12.9378 14.2877 14.2877 14.7675 14.7675 17.1920 17.1920 17.8984 17.8984 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 0.9977 0.9977 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 0.3144 ( 2900 PWs) bands (ev): -5.8249 -5.8249 -5.8102 -5.8102 -5.7827 -5.7827 -5.7759 -5.7759 -3.3211 -3.3211 -3.3027 -3.3027 -3.2773 -3.2773 -3.2429 -3.2429 -3.1958 -3.1958 -3.1833 -3.1833 2.4202 2.4202 3.3816 3.3816 8.8003 8.8003 9.2829 9.2829 9.9020 9.9020 10.1301 10.1301 10.1783 10.1783 10.4878 10.4878 10.6732 10.6732 10.7382 10.7382 10.8758 10.8758 10.8945 10.8945 12.1535 12.1535 12.3036 12.3036 13.3730 13.3730 13.4357 13.4357 14.8792 14.8792 16.7990 16.7990 18.1890 18.1890 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 0.6624 0.6624 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 ( 2881 PWs) bands (ev): -5.8313 -5.8313 -5.8019 -5.8019 -5.7787 -5.7787 -5.7712 -5.7712 -3.3410 -3.3410 -3.2982 -3.2982 -3.2716 -3.2716 -3.2326 -3.2326 -3.1825 -3.1825 -3.1596 -3.1596 2.4564 2.4564 4.5961 4.5961 8.1128 8.1128 9.1992 9.1992 9.6449 9.6449 9.7129 9.7129 10.1508 10.1508 10.4210 10.4210 10.6035 10.6035 10.7625 10.7625 10.9979 10.9979 11.2629 11.2629 11.3170 11.3170 11.4197 11.4197 12.1667 12.1667 13.6403 13.6403 14.8639 14.8639 15.7638 15.7638 17.1314 17.1314 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 0.4264 0.4264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1572 ( 2893 PWs) bands (ev): -5.8290 -5.8290 -5.8047 -5.8047 -5.7790 -5.7790 -5.7691 -5.7691 -3.3387 -3.3387 -3.2910 -3.2910 -3.2685 -3.2685 -3.2369 -3.2369 -3.1932 -3.1932 -3.1617 -3.1617 2.6454 2.6454 4.4250 4.4250 8.0099 8.0099 8.7929 8.7929 9.5555 9.5555 9.9190 9.9190 10.1408 10.1408 10.4972 10.4972 10.7388 10.7388 10.8136 10.8136 10.9621 10.9621 11.0492 11.0492 11.2890 11.2890 11.6319 11.6319 12.2555 12.2555 13.4729 13.4729 14.3383 14.3383 16.3991 16.3991 18.0585 18.0585 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3144 ( 2888 PWs) bands (ev): -5.8228 -5.8228 -5.8127 -5.8127 -5.7749 -5.7749 -5.7695 -5.7695 -3.3256 -3.3256 -3.2949 -3.2949 -3.2614 -3.2614 -3.2433 -3.2433 -3.1979 -3.1979 -3.1744 -3.1744 3.1716 3.1716 3.8753 3.8753 7.9981 7.9981 8.3935 8.3935 9.6929 9.6929 9.9429 9.9429 10.2260 10.2260 10.5141 10.5141 10.6721 10.6721 10.7598 10.7598 10.8684 10.8684 10.9125 10.9125 11.3351 11.3351 11.6198 11.6198 12.1696 12.1696 12.9145 12.9145 15.4382 15.4382 17.1399 17.1399 18.1116 18.1116 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 0.3750 0.3750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2882 PWs) bands (ev): -5.8253 -5.8253 -5.8082 -5.8082 -5.7779 -5.7779 -5.7665 -5.7665 -3.3358 -3.3358 -3.3021 -3.3021 -3.2801 -3.2801 -3.2237 -3.2237 -3.1783 -3.1783 -3.1495 -3.1495 3.3156 3.3156 3.9455 3.9455 7.5196 7.5196 9.3138 9.3138 9.6024 9.6024 10.0384 10.0384 10.1285 10.1285 10.5313 10.5313 10.7098 10.7098 10.9489 10.9489 11.1818 11.1818 11.2113 11.2113 11.2627 11.2627 11.3572 11.3572 11.7960 11.7960 12.8118 12.8118 14.0699 14.0699 15.6827 15.6827 16.9392 16.9392 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 0.1572 ( 2894 PWs) bands (ev): -5.8246 -5.8246 -5.8089 -5.8089 -5.7774 -5.7774 -5.7654 -5.7654 -3.3386 -3.3386 -3.2839 -3.2839 -3.2787 -3.2787 -3.2253 -3.2253 -3.1982 -3.1982 -3.1509 -3.1509 3.4448 3.4448 4.0042 4.0042 7.4542 7.4542 8.9454 8.9454 9.4722 9.4722 9.8864 9.8864 10.1966 10.1966 10.5567 10.5567 10.7126 10.7126 10.8165 10.8165 10.9335 10.9335 11.1282 11.1282 11.2649 11.2649 11.3289 11.3289 11.5382 11.5382 13.8397 13.8397 14.0600 14.0600 15.7861 15.7861 17.8339 17.8339 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 0.3144 ( 2879 PWs) bands (ev): -5.8216 -5.8216 -5.8132 -5.8132 -5.7726 -5.7726 -5.7664 -5.7664 -3.3285 -3.3285 -3.2886 -3.2886 -3.2615 -3.2615 -3.2339 -3.2339 -3.2033 -3.2033 -3.1697 -3.1697 3.7589 3.7589 4.0118 4.0118 7.4530 7.4530 8.0177 8.0177 9.5656 9.5656 9.8169 9.8169 10.2919 10.2919 10.4634 10.4634 10.6621 10.6621 10.7613 10.7613 10.8387 10.8387 10.9254 10.9254 11.1384 11.1384 11.1630 11.1630 11.9799 11.9799 12.7762 12.7762 15.7315 15.7315 17.1561 17.1561 18.3507 18.3507 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 ( 2894 PWs) bands (ev): -5.8259 -5.8259 -5.8083 -5.8083 -5.7766 -5.7766 -5.7656 -5.7656 -3.3416 -3.3416 -3.2952 -3.2952 -3.2854 -3.2854 -3.2136 -3.2136 -3.1678 -3.1678 -3.1625 -3.1625 3.3494 3.3494 4.1624 4.1624 7.2313 7.2313 9.0307 9.0307 9.3996 9.3996 10.0349 10.0349 10.2006 10.2006 10.3458 10.3458 10.7198 10.7198 10.9798 10.9798 11.1690 11.1690 11.2639 11.2639 11.3527 11.3527 11.4726 11.4726 12.4126 12.4126 13.3476 13.3476 14.0198 14.0198 14.1765 14.1765 16.0596 16.0596 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 = 0.2857 0.4949 0.1572 ( 2879 PWs) bands (ev): -5.8243 -5.8243 -5.8094 -5.8094 -5.7761 -5.7761 -5.7647 -5.7647 -3.3396 -3.3396 -3.2862 -3.2862 -3.2779 -3.2779 -3.2187 -3.2187 -3.1830 -3.1830 -3.1674 -3.1674 3.4822 3.4822 4.1727 4.1727 7.4488 7.4488 8.6695 8.6695 9.1795 9.1795 10.0766 10.0766 10.1912 10.1912 10.3753 10.3753 10.7228 10.7228 10.8584 10.8584 10.9425 10.9425 11.1528 11.1528 11.2667 11.2667 11.3738 11.3738 11.9879 11.9879 12.5101 12.5101 14.6664 14.6664 15.9595 15.9595 17.4024 17.4024 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 0.3144 ( 2888 PWs) bands (ev): -5.8215 -5.8215 -5.8120 -5.8120 -5.7724 -5.7724 -5.7656 -5.7656 -3.3310 -3.3310 -3.2827 -3.2827 -3.2563 -3.2563 -3.2219 -3.2219 -3.2066 -3.2066 -3.1850 -3.1850 3.8049 3.8049 4.0930 4.0930 7.9259 7.9259 8.1644 8.1644 8.9323 8.9323 9.5554 9.5554 10.3095 10.3095 10.4394 10.4394 10.5715 10.5715 10.7371 10.7371 10.8180 10.8180 10.9043 10.9043 11.2570 11.2570 11.3841 11.3841 11.5677 11.5677 11.8499 11.8499 16.8143 16.8143 17.9300 17.9300 19.6907 19.6907 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 12.1627 ev ! total energy = -471.12130578 Ry Harris-Foulkes estimate = -471.12130578 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.72019434 Ry hartree contribution = 101.50962397 Ry xc contribution = -148.27141461 Ry ewald contribution = -323.63905489 Ry smearing contrib. (-TS) = -0.00026591 Ry convergence has been achieved in 10 iterations Writing output data file NiPb.save init_run : 1.02s CPU 1.06s WALL ( 1 calls) electrons : 25.61s CPU 26.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.40s CPU 21.83s WALL ( 10 calls) sum_band : 3.61s CPU 3.68s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s 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 : 0.05s CPU 0.04s WALL ( 504 calls) cegterg : 20.52s CPU 20.86s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.01s WALL ( 240 calls) addusdens : 0.26s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 12.44s CPU 12.68s WALL ( 957 calls) s_psi : 0.92s CPU 0.92s WALL ( 957 calls) g_psi : 0.02s CPU 0.03s WALL ( 693 calls) cdiaghg : 6.13s CPU 6.16s WALL ( 933 calls) cegterg:over : 0.57s CPU 0.61s WALL ( 693 calls) cegterg:upda : 0.41s CPU 0.45s WALL ( 693 calls) cegterg:last : 0.20s CPU 0.17s WALL ( 240 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 933 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 933 calls) cdiaghg:para : 0.38s CPU 0.38s WALL ( 1866 calls) Called by h_psi: h_psi:vloc : 10.46s CPU 10.68s WALL ( 957 calls) h_psi:vnl : 1.93s CPU 1.97s WALL ( 957 calls) add_vuspsi : 1.07s CPU 1.06s WALL ( 957 calls) General routines calbec : 1.13s CPU 1.18s WALL ( 1197 calls) fft : 0.04s CPU 0.05s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 11.67s CPU 11.97s WALL ( 180176 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.65s CPU 4.73s WALL ( 180585 calls) PWSCF : 29.36s CPU 30.96s WALL This run was terminated on: 20:55:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=