Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 12 3 1490 582 91 Max 23 13 4 1501 596 108 Sum 805 433 121 53789 21241 3509 bravais-lattice index = 14 lattice parameter (alat) = 5.9589 a.u. unit-cell volume = 538.8044 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 5.958873 celldm(2)= 1.000000 celldm(3)= 2.940412 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 2.940412 ) 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 0.340088 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4702058 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4702058 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.1133628), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.1133628), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.1133628), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.1133628), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.1133628), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.1133628), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.1133628), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.1133628), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.1133628), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.1133628), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.1133628), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.1133628), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.1133628), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.1133628), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 53789 G-vectors FFT dimensions: ( 36, 36, 108) Smooth grid: 21241 G-vectors FFT dimensions: ( 25, 25, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 170, 58) NL pseudopotentials 0.20 Mb ( 85, 152) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1499) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 170, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.99939, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.9 secs total energy = -307.33471120 Ry Harris-Foulkes estimate = -307.89912502 Ry estimated scf accuracy < 0.87067432 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.9 secs total energy = -307.42792586 Ry Harris-Foulkes estimate = -307.80913411 Ry estimated scf accuracy < 0.75274176 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -307.56594014 Ry Harris-Foulkes estimate = -307.65860336 Ry estimated scf accuracy < 0.21644375 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.9 secs total energy = -307.59491388 Ry Harris-Foulkes estimate = -307.65128289 Ry estimated scf accuracy < 0.20799342 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -307.62293276 Ry Harris-Foulkes estimate = -307.62370778 Ry estimated scf accuracy < 0.00212989 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 4.2 total cpu time spent up to now is 19.6 secs total energy = -307.62385502 Ry Harris-Foulkes estimate = -307.62386903 Ry estimated scf accuracy < 0.00006590 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -307.62386748 Ry Harris-Foulkes estimate = -307.62386761 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.2 total cpu time spent up to now is 25.1 secs total energy = -307.62386782 Ry Harris-Foulkes estimate = -307.62386782 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 27.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2701 PWs) bands (ev): -12.0809 -12.0809 -11.8061 -11.8061 -10.2675 -10.2675 -9.7650 -9.7650 -2.1643 -2.1643 -0.9716 -0.9716 1.4503 1.4503 2.2805 2.2805 2.2827 2.2827 2.8163 2.8163 3.0645 3.0645 3.0773 3.0773 3.9809 3.9809 4.0157 4.0157 6.4347 6.4347 6.4367 6.4367 6.4580 6.4580 6.4601 6.4601 6.4792 6.4792 6.5504 6.5504 6.6191 6.6191 6.6241 6.6241 6.9996 6.9996 7.0013 7.0013 9.1370 9.1370 9.1888 9.1888 11.3735 11.3735 11.8228 11.8228 13.8848 13.8849 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 = 0.0000 0.0000 0.1134 ( 2659 PWs) bands (ev): -12.0226 -12.0226 -11.8874 -11.8874 -10.1320 -10.1320 -9.8830 -9.8830 -1.9218 -1.9218 -1.3484 -1.3484 1.8668 1.8668 2.4049 2.4049 2.4062 2.4062 2.5268 2.5268 2.7503 2.7503 2.7530 2.7530 4.5253 4.5253 4.5511 4.5511 5.5070 5.5070 5.5337 5.5337 6.4448 6.4448 6.4594 6.4594 6.5423 6.5423 6.5490 6.5490 6.6262 6.6262 6.6420 6.6420 7.8656 7.8656 7.8925 7.8925 8.7657 8.7657 8.8089 8.8089 11.5109 11.5109 11.7368 11.7368 14.0483 14.0485 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 = 0.0000 0.1155-0.0000 ( 2677 PWs) bands (ev): -12.0207 -12.0207 -11.7611 -11.7611 -10.2140 -10.2140 -9.7420 -9.7420 -2.0553 -2.0553 -0.8845 -0.8845 1.2756 1.2756 2.1790 2.1790 2.2637 2.2637 2.6114 2.6114 2.6995 2.6995 2.9800 2.9800 4.0328 4.0328 4.1111 4.1111 5.8001 5.8001 6.0499 6.0499 6.4259 6.4259 6.4936 6.4936 6.5280 6.5280 6.6298 6.6298 6.8814 6.8814 6.9389 6.9389 7.0127 7.0127 7.0392 7.0392 9.0043 9.0043 9.1190 9.1190 11.7744 11.7744 12.2974 12.2974 13.4024 13.4024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1134 ( 2656 PWs) bands (ev): -11.9652 -11.9652 -11.8373 -11.8373 -10.0871 -10.0871 -9.8531 -9.8531 -1.8200 -1.8200 -1.2589 -1.2589 1.6409 1.6409 2.2074 2.2074 2.3324 2.3324 2.3812 2.3812 2.6667 2.6667 2.7035 2.7035 4.4531 4.4531 4.5208 4.5208 5.2394 5.2394 5.4129 5.4129 6.4525 6.4525 6.4785 6.4785 6.5654 6.5654 6.6020 6.6020 6.6842 6.6842 6.7182 6.7182 7.8034 7.8034 7.8755 7.8755 8.6421 8.6421 8.7489 8.7489 11.9301 11.9301 12.1948 12.1948 13.6181 13.6181 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 = 0.0000 0.2309-0.0000 ( 2661 PWs) bands (ev): -11.8569 -11.8569 -11.6407 -11.6407 -10.0696 -10.0696 -9.6822 -9.6822 -1.7510 -1.7510 -0.6316 -0.6316 0.8709 0.8709 1.8055 1.8055 1.9058 1.9058 2.1968 2.1968 2.2147 2.2147 2.7576 2.7576 4.1289 4.1289 4.2146 4.2146 4.9271 4.9271 5.6424 5.6424 6.3309 6.3309 6.4850 6.4850 6.6182 6.6182 6.7243 6.7243 7.0068 7.0068 7.0763 7.0763 7.1654 7.1654 7.2233 7.2233 8.7378 8.7378 9.0287 9.0287 12.2099 12.2099 12.7373 12.7373 13.3375 13.3375 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 = 0.0000 0.2309 0.1134 ( 2649 PWs) bands (ev): -11.8096 -11.8096 -11.7025 -11.7025 -9.9665 -9.9665 -9.7740 -9.7740 -1.5340 -1.5340 -1.0043 -1.0043 1.1484 1.1484 1.5736 1.5736 2.0197 2.0197 2.2671 2.2671 2.3136 2.3136 2.5693 2.5693 4.3054 4.3054 4.4917 4.4917 4.6688 4.6688 5.2002 5.2002 6.3801 6.3801 6.4514 6.4514 6.6499 6.6499 6.7160 6.7160 6.7929 6.7929 6.8802 6.8802 7.7451 7.7451 7.8404 7.8404 8.4139 8.4139 8.6563 8.6563 12.5742 12.5742 12.9317 12.9317 13.2109 13.2109 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 = 0.0000 0.3464-0.0000 ( 2653 PWs) bands (ev): -11.6398 -11.6398 -11.4875 -11.4875 -9.8793 -9.8793 -9.6118 -9.6118 -1.3234 -1.3234 -0.2367 -0.2367 0.3785 0.3785 1.0454 1.0454 1.3745 1.3745 1.7566 1.7566 2.1518 2.1518 2.5061 2.5061 3.8245 3.8245 4.2321 4.2321 4.4133 4.4133 5.3611 5.3611 6.1992 6.1992 6.4333 6.4333 6.7369 6.7369 6.8305 6.8305 7.0262 7.0262 7.1017 7.1017 7.1926 7.1926 7.5658 7.5658 8.5954 8.5954 9.0066 9.0066 11.1889 11.1889 12.6349 12.6349 12.8838 12.8838 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 = 0.0000 0.3464 0.1134 ( 2658 PWs) bands (ev): -11.6052 -11.6052 -11.5294 -11.5294 -9.8093 -9.8093 -9.6760 -9.6760 -1.1276 -1.1276 -0.6300 -0.6300 0.5640 0.5640 0.8668 0.8668 1.5982 1.5982 1.8217 1.8217 2.2235 2.2235 2.3963 2.3963 3.8892 3.8892 4.1871 4.1871 4.4846 4.4846 5.0239 5.0239 6.2799 6.2799 6.3919 6.3919 6.7559 6.7559 6.8118 6.8118 6.8954 6.8954 7.0191 7.0191 7.7452 7.7452 7.8545 7.8545 8.3292 8.3292 8.5814 8.5814 11.6358 11.6358 12.3895 12.3895 13.3298 13.3298 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 2657 PWs) bands (ev): -11.4448 -11.4448 -11.3653 -11.3653 -9.7054 -9.7054 -9.5672 -9.5672 -0.8953 -0.8953 -0.1281 -0.1281 0.2624 0.2624 0.5936 0.5936 0.9434 0.9434 1.3113 1.3113 2.1025 2.1025 2.3137 2.3137 3.1651 3.1651 4.2785 4.2785 4.3139 4.3139 5.2528 5.2528 6.0774 6.0774 6.3772 6.3772 6.8325 6.8325 6.9011 6.9011 6.9693 6.9693 7.0638 7.0638 7.1319 7.1319 7.9291 7.9291 8.5935 8.5935 9.0433 9.0433 10.5512 10.5512 11.9145 11.9145 12.5249 12.5249 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 = 0.0000 0.4619 0.1134 ( 2665 PWs) bands (ev): -11.4259 -11.4259 -11.3862 -11.3862 -9.6700 -9.6700 -9.6010 -9.6010 -0.7135 -0.7135 -0.2305 -0.2305 0.0214 0.0214 0.3516 0.3516 1.2865 1.2865 1.4750 1.4750 2.1484 2.1484 2.2527 2.2527 3.3378 3.3378 3.9143 3.9143 4.4762 4.4762 4.9384 4.9384 6.2016 6.2016 6.3361 6.3361 6.8439 6.8439 6.8667 6.8667 6.9718 6.9718 7.0598 7.0598 7.6325 7.6325 8.0773 8.0773 8.3985 8.3985 8.5363 8.5363 10.9604 10.9604 11.6612 11.6612 13.0877 13.0877 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 = 0.0000-0.5774 0.0000 ( 2644 PWs) bands (ev): -11.3542 -11.3542 -11.3299 -11.3299 -9.6162 -9.6162 -9.5710 -9.5710 -0.5919 -0.5919 -0.4818 -0.4818 0.5267 0.5267 0.7221 0.7221 0.7861 0.7861 0.8270 0.8270 2.0869 2.0869 2.2399 2.2399 2.9029 2.9029 4.2772 4.2772 4.2825 4.2825 5.2435 5.2435 6.0246 6.0246 6.3522 6.3522 6.8618 6.8618 6.8820 6.8820 6.9612 6.9612 7.0563 7.0563 7.1069 7.1069 8.0625 8.0625 8.6130 8.6130 9.0659 9.0659 10.4139 10.4139 11.5601 11.5601 12.3879 12.3879 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 = 0.0000-0.5774 0.1134 ( 2670 PWs) bands (ev): -11.3483 -11.3483 -11.3361 -11.3361 -9.6049 -9.6049 -9.5823 -9.5823 -0.4178 -0.4178 -0.3323 -0.3323 0.0735 0.0735 0.0778 0.0778 1.1906 1.1906 1.3076 1.3076 2.1204 2.1204 2.1964 2.1964 3.1093 3.1093 3.7981 3.7981 4.4682 4.4682 4.9198 4.9198 6.1725 6.1725 6.3133 6.3133 6.8773 6.8773 6.8862 6.8862 6.9997 6.9997 7.0600 7.0600 7.5769 7.5769 8.1903 8.1903 8.4625 8.4625 8.5192 8.5192 10.7424 10.7424 11.3425 11.3425 12.9987 12.9987 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 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 2673 PWs) bands (ev): -11.9086 -11.9086 -11.6783 -11.6783 -10.1151 -10.1151 -9.7005 -9.7005 -1.8484 -1.8484 -0.7144 -0.7144 0.9970 0.9970 1.9632 1.9632 2.1250 2.1250 2.2225 2.2225 2.3165 2.3165 2.7897 2.7897 4.0856 4.0856 4.2183 4.2183 5.2360 5.2360 5.6243 5.6243 6.4206 6.4206 6.4967 6.4967 6.5579 6.5579 6.7114 6.7114 6.9931 6.9931 7.0361 7.0361 7.1194 7.1194 7.1753 7.1753 8.8358 8.8358 9.0104 9.0104 12.4313 12.4313 12.7691 12.7691 12.8355 12.8355 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 = 0.1000 0.1732 0.1134 ( 2655 PWs) bands (ev): -11.8586 -11.8586 -11.7447 -11.7447 -10.0043 -10.0043 -9.7985 -9.7985 -1.6258 -1.6258 -1.0867 -1.0867 1.3029 1.3029 1.7753 1.7753 2.1378 2.1378 2.3039 2.3039 2.4096 2.4096 2.5848 2.5848 4.3694 4.3694 4.4572 4.4572 4.8936 4.8936 5.2012 5.2012 6.4553 6.4553 6.5105 6.5105 6.5627 6.5627 6.6414 6.6414 6.7735 6.7735 6.8497 6.8497 7.7524 7.7524 7.8444 7.8444 8.4910 8.4910 8.6510 8.6510 12.6428 12.6428 12.8834 12.8834 13.0293 13.0293 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 = 0.1000 0.2887-0.0000 ( 2655 PWs) bands (ev): -11.7177 -11.7177 -11.5407 -11.5407 -9.9477 -9.9477 -9.6348 -9.6348 -1.4798 -1.4798 -0.3896 -0.3896 0.5900 0.5900 1.3757 1.3757 1.5676 1.5676 1.9227 1.9227 2.0940 2.0940 2.4942 2.4942 4.1173 4.1173 4.1693 4.1693 4.5512 4.5512 5.2541 5.2541 6.3454 6.3454 6.5214 6.5214 6.5988 6.5988 6.8140 6.8140 7.0019 7.0019 7.1083 7.1083 7.2175 7.2175 7.4369 7.4369 8.6805 8.6805 8.9138 8.9138 11.6919 11.6919 12.4546 12.4546 13.3912 13.3913 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 = 0.1000 0.2887 0.1134 ( 2660 PWs) bands (ev): -11.6780 -11.6780 -11.5901 -11.5901 -9.8653 -9.8653 -9.7095 -9.7095 -1.2772 -1.2772 -0.7703 -0.7703 0.8172 0.8172 1.1586 1.1586 1.7704 1.7704 1.9838 1.9838 2.1748 2.1748 2.3685 2.3685 4.1499 4.1499 4.2248 4.2248 4.5574 4.5574 4.9823 4.9823 6.3964 6.3964 6.4887 6.4887 6.6238 6.6238 6.7231 6.7231 6.8805 6.8805 6.9880 6.9880 7.7588 7.7588 7.8032 7.8032 8.3752 8.3752 8.5396 8.5396 12.1069 12.1069 12.5947 12.5947 13.5355 13.5356 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 = 0.1000 0.4041-0.0000 ( 2651 PWs) bands (ev): -11.5105 -11.5105 -11.4008 -11.4008 -9.7662 -9.7662 -9.5754 -9.5754 -1.0440 -1.0440 0.0594 0.0594 0.1446 0.1446 0.7691 0.7691 1.1315 1.1315 1.5243 1.5243 1.9828 1.9828 2.2143 2.2143 3.5086 3.5086 4.0684 4.0684 4.4755 4.4755 5.0378 5.0378 6.2247 6.2247 6.5023 6.5023 6.7268 6.7268 6.8901 6.8901 7.0038 7.0038 7.0485 7.0485 7.1812 7.1812 7.7894 7.7894 8.6097 8.6097 8.9290 8.9290 10.8390 10.8390 12.0071 12.0071 12.8519 12.8519 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 = 0.1000 0.4041 0.1134 ( 2662 PWs) bands (ev): -11.4850 -11.4850 -11.4302 -11.4302 -9.7169 -9.7169 -9.6217 -9.6217 -0.8589 -0.8589 -0.3757 -0.3757 0.3055 0.3055 0.5894 0.5894 1.4093 1.4093 1.6127 1.6127 2.0327 2.0327 2.1431 2.1431 3.6164 3.6164 3.9535 3.9535 4.4909 4.4909 4.8196 4.8196 6.3102 6.3102 6.4405 6.4405 6.7450 6.7450 6.8171 6.8171 6.9486 6.9486 7.0288 7.0288 7.6568 7.6568 7.9570 7.9570 8.3764 8.3764 8.5069 8.5069 11.2950 11.2950 11.9676 11.9676 13.1123 13.1123 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 = 0.1000 0.5196-0.0000 ( 2666 PWs) bands (ev): -11.3646 -11.3646 -11.3220 -11.3220 -9.6317 -9.6317 -9.5569 -9.5569 -0.6543 -0.6543 -0.2849 -0.2849 0.5473 0.5473 0.5799 0.5799 0.8051 0.8051 1.0943 1.0943 1.9383 1.9383 2.0268 2.0268 3.0113 3.0113 3.9884 3.9884 4.5661 4.5661 4.8934 4.8934 6.1338 6.1338 6.4966 6.4966 6.8319 6.8319 6.9005 6.9005 6.9439 6.9439 7.0626 7.0626 7.1131 7.1131 7.9892 7.9892 8.6146 8.6146 8.9635 8.9635 10.4603 10.4603 11.7181 11.7181 12.3654 12.3654 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 = 0.1000 0.5196 0.1134 ( 2652 PWs) bands (ev): -11.3542 -11.3542 -11.3329 -11.3329 -9.6128 -9.6128 -9.5754 -9.5754 -0.4825 -0.4825 -0.1514 -0.1514 0.0027 0.0027 0.2424 0.2424 1.2116 1.2116 1.3590 1.3590 1.9542 1.9542 1.9992 1.9992 3.2160 3.2160 3.7760 3.7760 4.4795 4.4795 4.7056 4.7056 6.2577 6.2577 6.4104 6.4104 6.8520 6.8520 6.8755 6.8755 6.9731 6.9731 7.0278 7.0278 7.5567 7.5567 8.0647 8.0647 8.4653 8.4653 8.5236 8.5236 10.8539 10.8539 11.5139 11.5139 12.8777 12.8777 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 = 0.2000 0.3464-0.0000 ( 2664 PWs) bands (ev): -11.5358 -11.5358 -11.4146 -11.4146 -9.7896 -9.7896 -9.5787 -9.5787 -1.0967 -1.0967 -0.0090 -0.0090 0.3003 0.3003 0.9246 0.9246 1.2393 1.2393 1.6160 1.6160 1.8019 1.8019 2.0860 2.0860 3.8168 3.8168 4.0646 4.0646 4.2242 4.2242 4.9537 4.9537 6.4477 6.4477 6.5091 6.5091 6.5975 6.5975 6.8853 6.8853 7.0048 7.0048 7.0389 7.0389 7.2230 7.2230 7.7297 7.7297 8.7098 8.7098 8.7510 8.7510 11.1027 11.1027 11.8140 11.8140 13.3959 13.3959 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 = 0.2000 0.3464 0.1134 ( 2664 PWs) bands (ev): -11.5077 -11.5077 -11.4473 -11.4473 -9.7349 -9.7349 -9.6297 -9.6297 -0.9107 -0.9107 -0.4283 -0.4283 0.4856 0.4856 0.7499 0.7499 1.5059 1.5059 1.6739 1.6739 1.8628 1.8628 1.9958 1.9958 3.8182 3.8182 3.9417 3.9417 4.4060 4.4060 4.7661 4.7661 6.4760 6.4760 6.5295 6.5295 6.6010 6.6010 6.7276 6.7276 6.9449 6.9449 7.0130 7.0130 7.6617 7.6617 7.8996 7.8996 8.4083 8.4083 8.4374 8.4374 11.5840 11.5840 12.0122 12.0122 13.3570 13.3570 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 = 0.2000 0.4619-0.0000 ( 2638 PWs) bands (ev): -11.3759 -11.3759 -11.3144 -11.3144 -9.6485 -9.6485 -9.5422 -9.5422 -0.6873 -0.6873 0.0274 0.0274 0.4632 0.4632 0.6240 0.6240 0.9602 0.9602 1.3138 1.3138 1.5353 1.5353 1.7316 1.7316 3.3153 3.3153 3.8237 3.8237 4.1688 4.1688 4.8603 4.8603 6.3812 6.3812 6.6005 6.6005 6.6782 6.6782 6.9213 6.9213 6.9465 6.9465 7.0736 7.0736 7.1664 7.1664 7.8664 7.8664 8.6449 8.6449 8.7682 8.7682 10.5621 10.5621 11.7221 11.7221 12.7629 12.7629 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 = 0.2000 0.4619 0.1134 ( 2657 PWs) bands (ev): -11.3612 -11.3612 -11.3304 -11.3304 -9.6214 -9.6214 -9.5683 -9.5683 -0.5181 -0.5181 -0.0850 -0.0850 0.2181 0.2181 0.4595 0.4595 1.2686 1.2686 1.3943 1.3943 1.6168 1.6168 1.6608 1.6608 3.4673 3.4673 3.7299 3.7299 4.2430 4.2430 4.5896 4.5896 6.4427 6.4427 6.5509 6.5509 6.7131 6.7131 6.8171 6.8171 6.9558 6.9558 6.9855 6.9855 7.5503 7.5503 7.8891 7.8891 8.4654 8.4654 8.5123 8.5123 11.0814 11.0814 11.7630 11.7630 12.8256 12.8256 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 = 0.2000 0.5774-0.0000 ( 2654 PWs) bands (ev): -11.3039 -11.3039 -11.2843 -11.2843 -9.5786 -9.5786 -9.5432 -9.5432 -0.3142 -0.3142 -0.2997 -0.2997 0.5547 0.5547 0.8270 0.8270 0.8753 0.8753 1.0056 1.0056 1.4458 1.4458 1.5859 1.5859 3.0549 3.0549 3.7450 3.7450 4.1749 4.1749 4.8170 4.8170 6.3375 6.3375 6.6298 6.6298 6.7909 6.7909 6.8585 6.8585 6.9238 6.9238 7.1150 7.1150 7.1629 7.1629 7.8489 7.8489 8.6286 8.6286 8.7784 8.7784 10.3749 10.3749 11.9878 11.9878 12.2122 12.2122 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 = 0.2000 0.5774 0.1134 ( 2647 PWs) bands (ev): -11.2991 -11.2991 -11.2893 -11.2893 -9.5697 -9.5697 -9.5520 -9.5520 -0.1846 -0.1846 -0.1546 -0.1546 0.2197 0.2197 0.3227 0.3227 1.1231 1.1231 1.3002 1.3002 1.5321 1.5321 1.5489 1.5489 3.2955 3.2955 3.6547 3.6547 4.1982 4.1982 4.4910 4.4910 6.4195 6.4195 6.5524 6.5524 6.8068 6.8068 6.8583 6.8583 6.9151 6.9151 7.0257 7.0257 7.4893 7.4893 7.8329 7.8329 8.5215 8.5215 8.5560 8.5560 10.8844 10.8844 11.7169 11.7169 12.5763 12.5763 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 = 0.3000 0.5196-0.0000 ( 2646 PWs) bands (ev): -11.2855 -11.2855 -11.2656 -11.2656 -9.5655 -9.5655 -9.5310 -9.5310 -0.2984 -0.2984 -0.0292 -0.0292 0.5179 0.5179 0.8662 0.8662 0.9533 0.9533 1.1083 1.1083 1.1388 1.1388 1.3056 1.3056 3.2069 3.2069 3.6572 3.6572 3.7249 3.7249 4.9052 4.9052 6.5641 6.5641 6.5921 6.5921 6.6964 6.6964 6.8252 6.8252 6.9459 6.9459 7.1205 7.1205 7.2996 7.2996 7.6826 7.6826 8.6419 8.6419 8.6732 8.6732 10.3139 10.3139 12.0616 12.0616 12.5951 12.5951 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 = 0.3000 0.5196 0.1134 ( 2636 PWs) bands (ev): -11.2806 -11.2806 -11.2706 -11.2706 -9.5569 -9.5569 -9.5396 -9.5396 -0.1691 -0.1691 0.0135 0.0135 0.4403 0.4403 0.4653 0.4653 0.8902 0.8902 1.0826 1.0826 1.3871 1.3871 1.4346 1.4346 3.4823 3.4823 3.6116 3.6116 3.8248 3.8248 4.4886 4.4886 6.5718 6.5718 6.6113 6.6113 6.7101 6.7101 6.7939 6.7939 6.9238 6.9238 7.0532 7.0532 7.4894 7.4894 7.6752 7.6752 8.5359 8.5359 8.5733 8.5733 10.9135 10.9135 11.9480 11.9480 12.6347 12.6364 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 the Fermi energy is 8.2541 ev ! total energy = -307.62386783 Ry Harris-Foulkes estimate = -307.62386783 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -77.66630222 Ry hartree contribution = 81.63660427 Ry xc contribution = -115.42866497 Ry ewald contribution = -196.16550029 Ry smearing contrib. (-TS) = -0.00000462 Ry convergence has been achieved in 9 iterations Writing output data file NiCN2.save init_run : 1.18s CPU 1.32s WALL ( 1 calls) electrons : 23.21s CPU 24.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.99s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.74s CPU 20.83s WALL ( 9 calls) sum_band : 3.04s CPU 3.11s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.40s CPU 0.41s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 532 calls) cegterg : 19.07s CPU 19.48s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.67s WALL ( 252 calls) addusdens : 0.22s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 11.52s CPU 11.82s WALL ( 980 calls) s_psi : 0.88s CPU 0.82s WALL ( 980 calls) g_psi : 0.03s CPU 0.02s WALL ( 700 calls) cdiaghg : 5.77s CPU 5.95s WALL ( 952 calls) cegterg:over : 0.57s CPU 0.61s WALL ( 700 calls) cegterg:upda : 0.46s CPU 0.43s WALL ( 700 calls) cegterg:last : 0.18s CPU 0.18s WALL ( 252 calls) cdiaghg:chol : 0.30s CPU 0.34s WALL ( 952 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 952 calls) cdiaghg:para : 0.36s CPU 0.35s WALL ( 1904 calls) Called by h_psi: h_psi:vloc : 9.57s CPU 9.82s WALL ( 980 calls) h_psi:vnl : 1.93s CPU 1.98s WALL ( 980 calls) add_vuspsi : 0.97s CPU 0.99s WALL ( 980 calls) General routines calbec : 1.24s CPU 1.27s WALL ( 1232 calls) fft : 0.07s CPU 0.07s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 10.56s CPU 10.86s WALL ( 192916 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 4.32s CPU 4.40s WALL ( 193286 calls) PWSCF : 27.03s CPU 32.29s WALL This run was terminated on: 16:52:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=