Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:21 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 Tl.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 31 23 7 1077 708 111 Max 32 24 8 1084 722 116 Sum 1147 859 253 38901 25767 4057 bravais-lattice index = 14 lattice parameter (alat) = 8.3639 a.u. unit-cell volume = 633.6765 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 45.0000 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)= 8.363927 celldm(2)= 1.000000 celldm(3)= 1.250565 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 1.250565 ) 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 0.799639 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 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 Tl 13.00 204.38330 Tl( 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 ) ( -0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( -0.6252824 ) 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 ) ( -0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( -0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( 0.6252824 ) 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 ) ( -0.6252824 ) 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 ) ( -0.6252824 ) 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 0.1599277), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3198555), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1599277), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3198555), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1599277), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3198555), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1599277), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3198555), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1599277), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3198555), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1599277), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3198555), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1599277), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3198555), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1599277), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3198555), 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: 38901 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 25767 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 188, 56) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1082) G-vector shells 0.00 Mb ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 188, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99553, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 5.2 secs total energy = -431.91980367 Ry Harris-Foulkes estimate = -434.36262839 Ry estimated scf accuracy < 2.81613272 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-03, avg # of iterations = 4.9 total cpu time spent up to now is 9.0 secs total energy = -427.23264195 Ry Harris-Foulkes estimate = -443.38463047 Ry estimated scf accuracy < 83.17117189 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-03, avg # of iterations = 4.8 total cpu time spent up to now is 12.6 secs total energy = -433.96894425 Ry Harris-Foulkes estimate = -433.98473853 Ry estimated scf accuracy < 0.15795707 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.5 secs total energy = -433.95039928 Ry Harris-Foulkes estimate = -433.97352637 Ry estimated scf accuracy < 0.08934909 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 16.3 secs total energy = -433.95913579 Ry Harris-Foulkes estimate = -433.95947584 Ry estimated scf accuracy < 0.00087880 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.2 total cpu time spent up to now is 20.1 secs total energy = -433.96017161 Ry Harris-Foulkes estimate = -433.96017621 Ry estimated scf accuracy < 0.00006958 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -433.96011853 Ry Harris-Foulkes estimate = -433.96020835 Ry estimated scf accuracy < 0.00031504 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 24.9 secs total energy = -433.96016189 Ry Harris-Foulkes estimate = -433.96016798 Ry estimated scf accuracy < 0.00003833 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 26.7 secs total energy = -433.96016404 Ry Harris-Foulkes estimate = -433.96016422 Ry estimated scf accuracy < 0.00000095 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.3 secs total energy = -433.96016422 Ry Harris-Foulkes estimate = -433.96016426 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -433.96016424 Ry Harris-Foulkes estimate = -433.96016425 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 1.1 total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3185 PWs) bands (ev): -3.6317 -3.6317 -3.5919 -3.5919 -3.5665 -3.5665 -3.5600 -3.5600 -1.5227 -1.5227 -1.4356 -1.4356 -1.4292 -1.4292 -1.4267 -1.4267 -1.4073 -1.4073 -1.3111 -1.3111 0.1179 0.1179 4.2182 4.2182 5.9420 5.9420 6.9636 6.9636 7.0063 7.0063 7.0974 7.0974 7.5263 7.5263 7.5696 7.5696 7.8691 7.8691 8.0186 8.0186 8.2054 8.2054 8.2999 8.2999 9.3892 9.3892 11.4105 11.4105 12.2299 12.2299 12.5637 12.5637 13.0851 13.0851 13.4838 13.4838 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 k = 0.0000 0.0000 0.1599 ( 3214 PWs) bands (ev): -3.6242 -3.6242 -3.5904 -3.5904 -3.5697 -3.5697 -3.5661 -3.5661 -1.5026 -1.5026 -1.4695 -1.4695 -1.4632 -1.4632 -1.3896 -1.3896 -1.3724 -1.3724 -1.3315 -1.3315 0.3208 0.3208 3.2175 3.2175 6.8588 6.8588 7.0771 7.0771 7.1443 7.1443 7.1739 7.1739 7.5732 7.5732 7.6281 7.6281 7.8167 7.8167 7.9292 7.9292 8.1068 8.1068 8.1923 8.1923 9.4952 9.4952 11.5540 11.5540 12.4460 12.4460 12.5596 12.5596 12.9828 12.9828 13.4897 13.4897 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 k = 0.0000 0.0000 0.3199 ( 3226 PWs) bands (ev): -3.6050 -3.6050 -3.5854 -3.5854 -3.5828 -3.5828 -3.5774 -3.5774 -1.4908 -1.4908 -1.4899 -1.4899 -1.4500 -1.4500 -1.3847 -1.3847 -1.3575 -1.3575 -1.3503 -1.3503 0.9289 0.9289 1.9224 1.9224 7.3069 7.3069 7.3579 7.3579 7.3735 7.3735 7.5403 7.5403 7.5935 7.5935 7.6490 7.6490 7.7711 7.7711 7.7897 7.7897 7.9390 7.9390 7.9642 7.9642 10.3891 10.3891 11.5897 11.5897 12.4904 12.4904 12.4919 12.4919 12.9603 12.9603 13.4066 13.4066 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 k = 0.0000 0.1650-0.0000 ( 3217 PWs) bands (ev): -3.6276 -3.6276 -3.5870 -3.5870 -3.5666 -3.5666 -3.5628 -3.5628 -1.5198 -1.5198 -1.4546 -1.4546 -1.4276 -1.4276 -1.4060 -1.4060 -1.3886 -1.3886 -1.3211 -1.3211 0.3323 0.3323 4.1477 4.1477 6.1905 6.1905 6.9223 6.9223 7.0705 7.0705 7.2021 7.2021 7.4831 7.4831 7.5372 7.5372 7.8354 7.8354 7.9992 7.9992 8.2025 8.2025 8.2966 8.2966 9.3607 9.3607 9.8445 9.8445 10.8313 10.8313 11.8990 11.8990 13.7440 13.7440 14.5690 14.5690 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 k = 0.0000 0.1650 0.1599 ( 3226 PWs) bands (ev): -3.6214 -3.6214 -3.5856 -3.5856 -3.5733 -3.5733 -3.5636 -3.5636 -1.5045 -1.5045 -1.4690 -1.4690 -1.4542 -1.4542 -1.3848 -1.3848 -1.3658 -1.3658 -1.3391 -1.3391 0.5361 0.5361 3.3240 3.3240 6.6557 6.6557 7.0458 7.0458 7.1577 7.1577 7.4509 7.4509 7.5252 7.5252 7.6117 7.6117 7.7760 7.7760 7.9182 7.9182 8.0983 8.0983 8.1807 8.1807 9.4519 9.4519 10.1376 10.1376 11.0458 11.0458 11.8579 11.8579 13.3856 13.3856 14.2191 14.2191 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 k = 0.0000 0.1650 0.3199 ( 3221 PWs) bands (ev): -3.6060 -3.6060 -3.5891 -3.5891 -3.5787 -3.5787 -3.5705 -3.5705 -1.4881 -1.4881 -1.4814 -1.4814 -1.4521 -1.4521 -1.3958 -1.3958 -1.3535 -1.3535 -1.3462 -1.3462 1.1407 1.1407 2.1104 2.1104 7.0775 7.0775 7.3432 7.3432 7.3672 7.3672 7.4263 7.4263 7.5672 7.5672 7.6367 7.6367 7.7806 7.7806 7.8193 7.8193 7.9347 7.9347 7.9598 7.9598 10.0132 10.0132 10.5288 10.5288 11.5291 11.5291 12.0650 12.0650 12.5912 12.5912 13.2196 13.2196 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 k = 0.0000 0.3299-0.0000 ( 3226 PWs) bands (ev): -3.6184 -3.6184 -3.5829 -3.5829 -3.5682 -3.5682 -3.5618 -3.5618 -1.5112 -1.5112 -1.4686 -1.4686 -1.4170 -1.4170 -1.4099 -1.4099 -1.3605 -1.3605 -1.3144 -1.3144 0.9666 0.9666 3.8679 3.8679 6.5448 6.5448 6.8590 6.8590 7.1456 7.1456 7.2542 7.2542 7.5518 7.5518 7.6391 7.6391 7.7430 7.7430 7.9877 7.9877 8.1700 8.1700 8.2814 8.2814 8.3290 8.3290 9.2781 9.2781 9.7952 9.7952 10.7177 10.7177 13.0169 13.0169 14.2194 14.2194 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 k = 0.0000 0.3299 0.1599 ( 3225 PWs) bands (ev): -3.6147 -3.6147 -3.5850 -3.5850 -3.5708 -3.5708 -3.5605 -3.5605 -1.5055 -1.5055 -1.4678 -1.4678 -1.4289 -1.4289 -1.4061 -1.4061 -1.3605 -1.3605 -1.3194 -1.3194 1.1655 1.1655 3.4810 3.4810 6.3615 6.3615 6.8568 6.8568 7.1965 7.1965 7.2917 7.2917 7.5529 7.5529 7.7024 7.7024 7.8792 7.8792 7.9403 7.9403 8.0543 8.0543 8.1344 8.1344 8.4852 8.4852 9.7411 9.7411 10.0513 10.0513 10.4636 10.4636 12.9856 12.9856 13.6172 13.6172 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 k = 0.0000 0.3299 0.3199 ( 3224 PWs) bands (ev): -3.6053 -3.6053 -3.5937 -3.5937 -3.5686 -3.5686 -3.5629 -3.5629 -1.4880 -1.4880 -1.4653 -1.4653 -1.4459 -1.4459 -1.4186 -1.4186 -1.3496 -1.3496 -1.3310 -1.3310 1.7390 1.7390 2.5973 2.5973 6.4842 6.4842 6.8159 6.8159 7.3506 7.3506 7.3808 7.3808 7.5346 7.5346 7.6820 7.6820 7.8051 7.8051 7.8316 7.8316 7.9339 7.9339 7.9501 7.9501 8.7475 8.7475 9.2617 9.2617 10.8593 10.8593 11.5411 11.5411 12.0483 12.0483 12.7763 12.7763 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 0.0404 0.0404 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 ( 3218 PWs) bands (ev): -3.6090 -3.6090 -3.5911 -3.5911 -3.5704 -3.5704 -3.5522 -3.5522 -1.4952 -1.4952 -1.4787 -1.4787 -1.4455 -1.4455 -1.3978 -1.3978 -1.3386 -1.3386 -1.2946 -1.2946 1.9404 1.9404 3.1491 3.1491 5.8459 5.8459 7.1099 7.1099 7.1504 7.1504 7.4311 7.4311 7.6943 7.6943 7.8176 7.8176 7.9381 7.9381 8.0306 8.0306 8.2082 8.2082 8.2612 8.2612 8.3138 8.3138 8.9193 8.9193 9.4716 9.4716 9.5908 9.5908 11.5573 11.5573 13.7115 13.7115 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 k = 0.0000 0.4949 0.1599 ( 3235 PWs) bands (ev): -3.6081 -3.6081 -3.5906 -3.5906 -3.5695 -3.5695 -3.5534 -3.5534 -1.5033 -1.5033 -1.4616 -1.4616 -1.4409 -1.4409 -1.3998 -1.3998 -1.3610 -1.3610 -1.2947 -1.2947 2.1065 2.1065 3.1729 3.1729 5.6982 5.6982 6.9655 6.9655 7.1749 7.1749 7.2036 7.2036 7.6793 7.6793 7.7668 7.7668 7.8770 7.8770 7.9800 7.9800 8.0424 8.0424 8.1067 8.1067 8.2689 8.2689 8.7220 8.7220 9.5026 9.5026 10.3903 10.3903 12.5434 12.5434 13.3860 13.3860 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 0.2157 0.2157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3199 ( 3233 PWs) bands (ev): -3.6032 -3.6032 -3.5951 -3.5951 -3.5642 -3.5642 -3.5574 -3.5574 -1.4893 -1.4893 -1.4601 -1.4601 -1.4393 -1.4393 -1.4253 -1.4253 -1.3501 -1.3501 -1.3145 -1.3145 2.5451 2.5451 3.0195 3.0195 5.6290 5.6290 6.1692 6.1692 7.3303 7.3303 7.3830 7.3830 7.5599 7.5599 7.7073 7.7073 7.8015 7.8015 7.8453 7.8453 7.9430 7.9430 7.9594 7.9594 8.1867 8.1867 8.2985 8.2985 10.4335 10.4335 11.4975 11.4975 11.7164 11.7164 12.5197 12.5197 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 k = 0.1429 0.2474-0.0000 ( 3239 PWs) bands (ev): -3.6213 -3.6213 -3.5818 -3.5818 -3.5678 -3.5678 -3.5636 -3.5636 -1.5156 -1.5156 -1.4609 -1.4609 -1.4260 -1.4260 -1.4050 -1.4050 -1.3613 -1.3613 -1.3234 -1.3234 0.7575 0.7575 3.9899 3.9899 6.6201 6.6201 6.7799 6.7799 7.1103 7.1103 7.3097 7.3097 7.4985 7.4985 7.5510 7.5510 7.7585 7.7585 7.9910 7.9910 8.1907 8.1907 8.2920 8.2920 8.5831 8.5831 9.2848 9.2848 9.5585 9.5585 12.2720 12.2720 12.8248 12.8248 14.0106 14.0106 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1599 ( 3220 PWs) bands (ev): -3.6168 -3.6168 -3.5833 -3.5833 -3.5726 -3.5726 -3.5615 -3.5615 -1.5059 -1.5059 -1.4655 -1.4655 -1.4420 -1.4420 -1.3954 -1.3954 -1.3532 -1.3532 -1.3350 -1.3350 0.9592 0.9592 3.4629 3.4629 6.5557 6.5557 6.8927 6.8927 7.1614 7.1614 7.4104 7.4104 7.4784 7.4784 7.6909 7.6909 7.8230 7.8230 7.9304 7.9304 8.0725 8.0725 8.1528 8.1528 8.8552 8.8552 9.2055 9.2055 10.3553 10.3553 11.6534 11.6534 12.0524 12.0524 14.2108 14.2108 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 k = 0.1429 0.2474 0.3199 ( 3219 PWs) bands (ev): -3.6057 -3.6057 -3.5927 -3.5927 -3.5710 -3.5710 -3.5645 -3.5645 -1.4876 -1.4876 -1.4703 -1.4703 -1.4484 -1.4484 -1.4082 -1.4082 -1.3504 -1.3504 -1.3397 -1.3397 1.5462 1.5462 2.4498 2.4498 6.7441 6.7441 7.0262 7.0262 7.3113 7.3113 7.4185 7.4185 7.4810 7.4810 7.6738 7.6738 7.8023 7.8023 7.8381 7.8381 7.9326 7.9326 7.9548 7.9548 9.3145 9.3145 9.4502 9.4502 10.7854 10.7854 10.8763 10.8763 12.3169 12.3169 14.0837 14.0837 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 k = 0.1429 0.4124-0.0000 ( 3240 PWs) bands (ev): -3.6137 -3.6137 -3.5863 -3.5863 -3.5689 -3.5689 -3.5552 -3.5552 -1.5089 -1.5089 -1.4668 -1.4668 -1.4397 -1.4397 -1.3985 -1.3985 -1.3363 -1.3363 -1.3081 -1.3081 1.5702 1.5702 3.5788 3.5788 6.0397 6.0397 7.0249 7.0249 7.1264 7.1264 7.3383 7.3383 7.5429 7.5429 7.6929 7.6929 7.8047 7.8047 8.0233 8.0233 8.0851 8.0851 8.2118 8.2118 8.2984 8.2984 8.7587 8.7587 9.4663 9.4663 11.0004 11.0004 12.2656 12.2656 12.9781 12.9781 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 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1599 ( 3228 PWs) bands (ev): -3.6107 -3.6107 -3.5883 -3.5883 -3.5687 -3.5687 -3.5553 -3.5553 -1.5059 -1.5059 -1.4624 -1.4624 -1.4348 -1.4348 -1.4035 -1.4035 -1.3495 -1.3495 -1.3123 -1.3123 1.7539 1.7539 3.4408 3.4408 6.0493 6.0493 6.7657 6.7657 7.0972 7.0972 7.3045 7.3045 7.4985 7.4985 7.6911 7.6911 7.8555 7.8555 7.9818 7.9818 8.0629 8.0629 8.1006 8.1006 8.2840 8.2840 8.7316 8.7316 9.7955 9.7955 10.8982 10.8982 11.6540 11.6540 13.4904 13.4904 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 0.1194 0.1194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3199 ( 3236 PWs) bands (ev): -3.6036 -3.6036 -3.5946 -3.5946 -3.5648 -3.5648 -3.5581 -3.5581 -1.4906 -1.4906 -1.4634 -1.4634 -1.4348 -1.4348 -1.4119 -1.4119 -1.3552 -1.3552 -1.3287 -1.3287 2.2632 2.2632 2.9387 2.9387 6.1301 6.1301 6.4320 6.4320 7.2287 7.2287 7.3664 7.3664 7.4895 7.4895 7.6970 7.6970 7.8003 7.8003 7.8428 7.8428 7.9335 7.9335 7.9542 7.9542 8.3967 8.3967 8.7235 8.7235 9.5299 9.5299 10.2853 10.2853 12.8151 12.8151 14.3190 14.3190 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 0.1974 0.1974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3235 PWs) bands (ev): -3.6098 -3.6098 -3.5913 -3.5913 -3.5693 -3.5693 -3.5496 -3.5496 -1.5039 -1.5039 -1.4664 -1.4664 -1.4571 -1.4571 -1.3886 -1.3886 -1.3288 -1.3288 -1.2975 -1.2975 2.4409 2.4409 2.8858 2.8858 5.5501 5.5501 7.0018 7.0018 7.0817 7.0817 7.4714 7.4714 7.5349 7.5349 7.7671 7.7671 7.8541 7.8541 8.1253 8.1253 8.1896 8.1896 8.2170 8.2170 8.3094 8.3094 8.9000 8.9000 9.6129 9.6129 10.1736 10.1736 11.2955 11.2955 12.9243 12.9243 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 k = 0.1429 0.5774 0.1599 ( 3233 PWs) bands (ev): -3.6077 -3.6077 -3.5913 -3.5913 -3.5685 -3.5685 -3.5507 -3.5507 -1.5059 -1.5059 -1.4548 -1.4548 -1.4494 -1.4494 -1.3899 -1.3899 -1.3549 -1.3549 -1.2997 -1.2997 2.5643 2.5643 2.9796 2.9796 5.5357 5.5357 6.8913 6.8913 7.0863 7.0863 7.3517 7.3517 7.5385 7.5385 7.7529 7.7529 7.8374 7.8374 8.0038 8.0038 8.0925 8.0925 8.1584 8.1584 8.3124 8.3124 8.4432 8.4432 8.8868 8.8868 11.2798 11.2798 11.5076 11.5076 12.8968 12.8968 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 k = 0.1429 0.5774 0.3199 ( 3245 PWs) bands (ev): -3.6024 -3.6024 -3.5946 -3.5945 -3.5633 -3.5633 -3.5551 -3.5551 -1.4937 -1.4937 -1.4559 -1.4559 -1.4381 -1.4381 -1.4024 -1.4024 -1.3620 -1.3620 -1.3223 -1.3223 2.8615 2.8615 3.0679 3.0679 5.6126 5.6126 6.1838 6.1838 7.1989 7.1989 7.2939 7.2939 7.5492 7.5492 7.6948 7.6948 7.7784 7.7784 7.8294 7.8294 7.9119 7.9119 7.9779 7.9779 8.1751 8.1751 8.2296 8.2296 9.2429 9.2429 10.1168 10.1168 13.0159 13.0159 14.3055 14.3055 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 k = 0.2857 0.4949-0.0000 ( 3243 PWs) bands (ev): -3.6125 -3.6125 -3.5894 -3.5894 -3.5676 -3.5676 -3.5487 -3.5487 -1.5105 -1.5105 -1.4642 -1.4642 -1.4572 -1.4572 -1.3800 -1.3800 -1.3174 -1.3174 -1.3098 -1.3098 2.4318 2.4318 3.1965 3.1965 5.2222 5.2222 6.8623 6.8623 6.9751 6.9751 7.3320 7.3320 7.5579 7.5579 7.7295 7.7295 7.7869 7.7869 8.0458 8.0458 8.1886 8.1886 8.2100 8.2100 8.3009 8.3009 9.1566 9.1566 10.0359 10.0359 10.8228 10.8228 11.4840 11.4840 11.6259 11.6259 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 k = 0.2857 0.4949 0.1599 ( 3242 PWs) bands (ev): -3.6086 -3.6086 -3.5909 -3.5909 -3.5672 -3.5672 -3.5493 -3.5493 -1.5091 -1.5091 -1.4559 -1.4559 -1.4437 -1.4437 -1.3906 -1.3906 -1.3351 -1.3351 -1.3179 -1.3179 2.5647 2.5647 3.2177 3.2177 5.4284 5.4284 6.7196 6.7196 6.9200 6.9200 7.3973 7.3973 7.5413 7.5413 7.6807 7.6807 7.7892 7.7892 7.9899 7.9899 8.0956 8.0956 8.2151 8.2151 8.2815 8.2815 8.4104 8.4104 9.4633 9.4633 9.9114 9.9114 12.1089 12.1089 13.4074 13.4074 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 k = 0.2857 0.4949 0.3199 ( 3246 PWs) bands (ev): -3.6020 -3.6020 -3.5939 -3.5939 -3.5628 -3.5628 -3.5537 -3.5537 -1.4979 -1.4979 -1.4536 -1.4536 -1.4214 -1.4214 -1.3912 -1.3912 -1.3679 -1.3679 -1.3418 -1.3418 2.8860 2.8860 3.1620 3.1620 5.9506 5.9506 6.3687 6.3687 6.8328 6.8328 7.2215 7.2215 7.5427 7.5427 7.6624 7.6624 7.7429 7.7429 7.7983 7.7983 7.8877 7.8877 7.9565 7.9565 8.2737 8.2737 8.4033 8.4033 8.7684 8.7684 9.0489 9.0489 14.1910 14.1910 15.2391 15.2391 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7044 ev ! total energy = -433.96016424 Ry Harris-Foulkes estimate = -433.96016424 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -110.89401083 Ry hartree contribution = 102.73321879 Ry xc contribution = -147.69349045 Ry ewald contribution = -278.10563113 Ry smearing contrib. (-TS) = -0.00025062 Ry convergence has been achieved in 12 iterations Writing output data file TlNi.save init_run : 0.93s CPU 1.12s WALL ( 1 calls) electrons : 29.54s CPU 30.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.88s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.38s CPU 24.90s WALL ( 12 calls) sum_band : 4.35s CPU 4.43s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.03s WALL ( 13 calls) newd : 0.77s CPU 0.79s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 600 calls) cegterg : 23.30s CPU 23.71s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.21s WALL ( 288 calls) addusdens : 0.36s CPU 0.36s WALL ( 12 calls) Called by *egterg: h_psi : 14.33s CPU 14.63s WALL ( 1074 calls) s_psi : 1.04s CPU 1.03s WALL ( 1074 calls) g_psi : 0.02s CPU 0.03s WALL ( 762 calls) cdiaghg : 6.43s CPU 6.58s WALL ( 1050 calls) cegterg:over : 0.65s CPU 0.68s WALL ( 762 calls) cegterg:upda : 0.52s CPU 0.54s WALL ( 762 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 288 calls) cdiaghg:chol : 0.34s CPU 0.39s WALL ( 1050 calls) cdiaghg:inve : 0.23s CPU 0.24s WALL ( 1050 calls) cdiaghg:para : 0.44s CPU 0.41s WALL ( 2100 calls) Called by h_psi: h_psi:vloc : 12.13s CPU 12.32s WALL ( 1074 calls) h_psi:vnl : 2.17s CPU 2.27s WALL ( 1074 calls) add_vuspsi : 1.11s CPU 1.20s WALL ( 1074 calls) General routines calbec : 1.33s CPU 1.39s WALL ( 1362 calls) fft : 0.09s CPU 0.08s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 13.58s CPU 13.77s WALL ( 204256 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 5.45s CPU 5.49s WALL ( 204743 calls) PWSCF : 33.31s CPU 34.87s WALL This run was terminated on: 20:55:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=