Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:13 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 19 13 4 625 369 62 Max 20 14 5 633 386 67 Sum 685 499 151 22657 13631 2321 bravais-lattice index = 14 lattice parameter (alat) = 6.4997 a.u. unit-cell volume = 369.9859 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.499713 celldm(2)= 1.000000 celldm(3)= 1.555866 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 1.555866 ) 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 0.642729 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 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 ) ( -0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( -0.7779328 ) 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 ) ( -0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( -0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( 0.7779328 ) 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 ) ( -0.7779328 ) 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 ) ( -0.7779328 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1285458), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2570916), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1285458), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2570916), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1285458), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2570916), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1285458), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2570916), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1285458), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2570916), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1285458), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2570916), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1285458), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2570916), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1285458), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2570916), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1285458), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2570916), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1285458), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2570916), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1285458), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2570916), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1285458), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2570916), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 22657 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 13631 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 100, 40) NL pseudopotentials 0.10 Mb ( 50, 136) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 633) G-vector shells 0.00 Mb ( 326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 100, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 31.99943, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 22.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 4.9 secs total energy = -242.48364526 Ry Harris-Foulkes estimate = -243.13907224 Ry estimated scf accuracy < 0.77462767 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.9 secs total energy = -241.30571937 Ry Harris-Foulkes estimate = -244.74916703 Ry estimated scf accuracy < 15.13523884 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 3.6 total cpu time spent up to now is 10.6 secs total energy = -243.06695490 Ry Harris-Foulkes estimate = -243.06860003 Ry estimated scf accuracy < 0.00771576 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 3.3 total cpu time spent up to now is 13.0 secs total energy = -243.06971970 Ry Harris-Foulkes estimate = -243.06992093 Ry estimated scf accuracy < 0.00087702 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 2.5 total cpu time spent up to now is 14.8 secs total energy = -243.06979255 Ry Harris-Foulkes estimate = -243.06983926 Ry estimated scf accuracy < 0.00011651 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 2.8 total cpu time spent up to now is 16.9 secs total energy = -243.06981118 Ry Harris-Foulkes estimate = -243.06981133 Ry estimated scf accuracy < 0.00000384 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -243.06981212 Ry Harris-Foulkes estimate = -243.06981220 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 2.2 total cpu time spent up to now is 20.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -4.6484 -4.6484 -2.4252 -2.4252 3.3688 3.3688 6.3627 6.3627 6.3650 6.3650 7.9518 7.9518 8.6156 8.6156 8.6564 8.6564 8.7898 8.7898 8.8942 8.8942 9.4248 9.4248 9.5140 9.5140 9.5988 9.5988 9.6682 9.6682 10.0989 10.0989 10.6213 10.6213 12.5385 12.5385 12.5823 12.5823 14.6953 14.6953 15.2237 15.2237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1285 ( 1725 PWs) bands (ev): -4.4981 -4.4981 -2.7479 -2.7479 3.9292 3.9292 6.4880 6.4880 6.4894 6.4894 7.8386 7.8386 8.1761 8.1761 8.2220 8.2220 8.7267 8.7267 8.7348 8.7348 9.3887 9.3887 9.3898 9.3898 9.5685 9.5685 10.2743 10.2743 10.3307 10.3307 10.3538 10.3538 12.3921 12.3921 12.4274 12.4274 15.0500 15.0500 15.8410 15.8410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2571 ( 1695 PWs) bands (ev): -4.0658 -4.0658 -3.4220 -3.4220 5.2787 5.2787 6.8559 6.8559 6.8579 6.8579 6.8608 6.8608 7.4390 7.4390 7.4502 7.4502 8.9179 8.9179 8.9204 8.9204 9.1515 9.1515 9.1698 9.1698 9.3464 9.3464 9.7889 9.7889 11.2000 11.2000 11.2188 11.2188 11.9452 11.9452 11.9574 11.9574 15.8749 15.8749 16.4700 16.4700 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 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1717 PWs) bands (ev): -4.5015 -4.5015 -2.3780 -2.3780 3.5502 3.5502 6.2239 6.2239 6.3785 6.3785 7.6421 7.6421 8.2533 8.2533 8.3114 8.3114 8.3733 8.3733 8.8864 8.8864 9.3768 9.3768 9.5571 9.5571 9.6266 9.6266 9.6898 9.6898 10.5881 10.5881 10.6432 10.6432 11.9721 11.9721 12.4516 12.4516 15.4980 15.4980 15.9606 15.9606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1285 ( 1717 PWs) bands (ev): -4.3553 -4.3553 -2.6783 -2.6783 4.0488 4.0488 6.3645 6.3645 6.4966 6.4966 7.4183 7.4183 7.7861 7.7861 8.0040 8.0040 8.6009 8.6009 8.8131 8.8131 9.3497 9.3497 9.4048 9.4048 9.9602 9.9602 10.1779 10.1779 10.3200 10.3200 10.3679 10.3679 11.8807 11.8807 12.2984 12.2984 15.7870 15.7870 16.3843 16.3843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2571 ( 1699 PWs) bands (ev): -3.9362 -3.9362 -3.3170 -3.3170 5.2146 5.2146 6.4671 6.4671 6.7837 6.7837 6.8418 6.8418 7.3786 7.3786 7.3951 7.3951 8.8420 8.8420 8.9457 8.9457 9.1171 9.1171 9.1854 9.1854 9.6362 9.6362 9.8730 9.8730 10.8178 10.8178 11.1486 11.1486 11.4952 11.4952 11.8480 11.8480 16.4528 16.4528 16.8093 16.8093 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 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1704 PWs) bands (ev): -4.0823 -4.0823 -2.2667 -2.2667 4.0747 4.0747 5.7376 5.7376 6.3712 6.3712 6.4111 6.4111 7.6851 7.6851 7.8217 7.8217 8.1012 8.1012 9.0291 9.0291 9.3713 9.3713 9.5048 9.5048 9.6144 9.6144 9.7678 9.7678 10.4819 10.4819 11.1254 11.1254 11.3684 11.3684 12.3777 12.3777 15.9568 15.9568 16.9621 16.9621 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 0.1019 0.1019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1285 ( 1711 PWs) bands (ev): -3.9497 -3.9497 -2.5032 -2.5032 4.3355 4.3355 5.9289 5.9289 6.2159 6.2159 6.5094 6.5094 7.5254 7.5254 7.6346 7.6346 8.3321 8.3321 8.9757 8.9757 9.2802 9.2802 9.4218 9.4218 9.7067 9.7067 10.2346 10.2346 10.3400 10.3400 10.7234 10.7234 11.3466 11.3466 12.1663 12.1663 16.1132 16.1132 16.1773 16.1774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2571 ( 1698 PWs) bands (ev): -3.5739 -3.5739 -3.0338 -3.0338 4.9094 4.9094 5.5465 5.5465 6.7052 6.7052 6.7937 6.7937 7.2098 7.2098 7.2887 7.2887 8.6669 8.6669 8.9729 8.9729 9.0761 9.0761 9.2320 9.2320 9.9416 9.9416 10.0709 10.0709 10.4359 10.4359 10.9088 10.9088 10.9665 10.9665 11.6316 11.6316 16.0361 16.0362 16.2398 16.2398 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1692 PWs) bands (ev): -3.4694 -3.4694 -2.1887 -2.1887 4.5373 4.5373 4.8697 4.8697 5.7231 5.7231 6.4259 6.4259 7.0829 7.0829 7.4701 7.4701 8.0101 8.0101 9.1945 9.1945 9.3518 9.3518 9.4865 9.4865 9.5708 9.5708 9.6473 9.6473 10.2169 10.2169 10.5600 10.5600 11.7103 11.7103 12.4869 12.4869 15.6956 15.6956 16.1195 16.1195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1285 ( 1699 PWs) bands (ev): -3.3639 -3.3639 -2.3311 -2.3311 4.2980 4.2980 4.9375 4.9375 6.0234 6.0234 6.5025 6.5025 7.1090 7.1090 7.3325 7.3325 8.1780 8.1780 9.1405 9.1405 9.2508 9.2508 9.4561 9.4561 9.5963 9.5963 9.9909 9.9909 10.1002 10.1002 10.5475 10.5475 11.7191 11.7191 12.1402 12.1402 14.9534 14.9534 15.8520 15.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2571 ( 1697 PWs) bands (ev): -3.0732 -3.0732 -2.6808 -2.6808 4.2919 4.2919 4.5931 4.5931 6.7104 6.7104 6.7269 6.7269 7.0262 7.0262 7.0934 7.0934 8.5425 8.5425 8.9299 8.9299 9.2356 9.2356 9.3458 9.3458 9.7207 9.7207 9.8880 9.8880 10.6298 10.6298 10.6945 10.6945 11.2768 11.2768 11.4032 11.4032 14.9108 14.9108 15.5685 15.5685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1684 PWs) bands (ev): -2.8468 -2.8468 -2.2883 -2.2883 3.6364 3.6364 5.4656 5.4656 5.7643 5.7643 6.4143 6.4143 6.5101 6.5101 7.3186 7.3186 7.9124 7.9124 9.2416 9.2416 9.2975 9.2975 9.4224 9.4224 9.4745 9.4745 9.6548 9.6548 9.8905 9.8905 10.3806 10.3806 11.6790 11.6790 12.6020 12.6020 15.5676 15.5677 15.8640 15.8640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1285 ( 1697 PWs) bands (ev): -2.7876 -2.7876 -2.3324 -2.3324 3.5977 3.5977 4.7726 4.7726 6.2713 6.2713 6.4776 6.4776 6.7512 6.7512 7.1885 7.1885 8.0997 8.0997 9.1961 9.1961 9.3472 9.3472 9.4616 9.4616 9.5227 9.5227 9.7841 9.7841 9.8277 9.8277 10.5447 10.5447 11.7893 11.7893 12.1352 12.1352 14.4046 14.4046 15.7789 15.7789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2571 ( 1711 PWs) bands (ev): -2.6360 -2.6360 -2.4600 -2.4600 3.6719 3.6719 4.0683 4.0683 6.6557 6.6557 6.7177 6.7177 6.9143 6.9143 6.9395 6.9395 8.5402 8.5402 8.9794 8.9794 9.3944 9.3944 9.4604 9.4604 9.5830 9.5830 9.6976 9.6976 10.3711 10.3711 11.0272 11.0272 11.2289 11.2289 11.6929 11.6929 14.1542 14.1542 15.1811 15.1811 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 0.9936 0.9936 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1703 PWs) bands (ev): -4.2182 -4.2182 -2.2978 -2.2978 3.9034 3.9034 5.9875 5.9875 6.3589 6.3589 6.7702 6.7702 7.6684 7.6684 7.8622 7.8622 8.2507 8.2507 8.9896 8.9896 9.3855 9.3855 9.5233 9.5233 9.6147 9.6147 9.8077 9.8077 10.5338 10.5338 11.1837 11.1837 11.6205 11.6205 11.9982 11.9982 16.4943 16.4943 16.8730 16.8731 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1285 ( 1707 PWs) bands (ev): -4.0807 -4.0807 -2.5552 -2.5552 4.2581 4.2581 6.1864 6.1864 6.4222 6.4222 6.5601 6.5601 7.5428 7.5428 7.6229 7.6229 8.5545 8.5545 8.8546 8.8546 9.3175 9.3175 9.4058 9.4058 9.7413 9.7413 10.2249 10.2249 10.4316 10.4316 10.7048 10.7048 11.4631 11.4631 12.0071 12.0071 16.7080 16.7080 16.7434 16.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2571 ( 1703 PWs) bands (ev): -3.6898 -3.6898 -3.1224 -3.1224 5.0383 5.0383 5.8472 5.8472 6.7434 6.7434 6.7697 6.7697 7.1824 7.1824 7.3431 7.3431 8.8146 8.8146 8.9063 8.9063 9.0846 9.0846 9.1933 9.1933 9.9840 9.9840 10.0166 10.0166 10.3715 10.3715 10.8639 10.8639 11.1729 11.1729 11.6744 11.6744 16.7308 16.7308 16.9016 16.9016 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1696 PWs) bands (ev): -3.6996 -3.6996 -2.1959 -2.1959 4.5647 4.5647 5.2379 5.2379 5.7735 5.7735 6.3030 6.3030 7.1595 7.1595 7.2882 7.2882 8.2914 8.2914 9.1657 9.1657 9.3842 9.3842 9.5000 9.5000 9.5981 9.5981 9.7294 9.7294 10.3718 10.3718 11.0117 11.0117 11.6101 11.6101 11.8789 11.8789 16.1396 16.1396 16.5767 16.5767 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1285 ( 1701 PWs) bands (ev): -3.5823 -3.5823 -2.3753 -2.3753 4.5053 4.5053 5.2882 5.2882 6.0183 6.0183 6.3925 6.3925 7.0871 7.0871 7.2502 7.2502 8.4562 8.4562 9.0297 9.0297 9.2917 9.2917 9.4263 9.4263 9.6003 9.6003 10.0535 10.0535 10.2977 10.2977 10.7991 10.7991 11.3389 11.3389 11.9699 11.9699 15.8915 15.8915 16.6024 16.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2571 ( 1697 PWs) bands (ev): -3.2547 -3.2547 -2.7993 -2.7993 4.6346 4.6346 4.9769 4.9769 6.5541 6.5541 6.7869 6.7869 6.8761 6.8761 7.1714 7.1714 8.7134 8.7134 8.9184 8.9184 9.1468 9.1468 9.2710 9.2710 9.8209 9.8209 10.0227 10.0227 10.3058 10.3058 10.6016 10.6016 11.1156 11.1156 11.6588 11.6588 15.9118 15.9118 16.3690 16.3690 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 0.1889 0.1889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1700 PWs) bands (ev): -3.0696 -3.0696 -2.1911 -2.1911 4.0616 4.0616 5.4120 5.4120 5.4765 5.4765 6.3022 6.3022 6.7745 6.7745 6.7811 6.7811 8.3488 8.3488 9.2867 9.2867 9.3374 9.3374 9.4708 9.4708 9.5352 9.5352 9.6355 9.6355 10.0476 10.0476 10.5912 10.5912 11.6068 11.6068 11.9746 11.9746 15.2226 15.2226 16.3421 16.3422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1285 ( 1699 PWs) bands (ev): -2.9887 -2.9887 -2.2760 -2.2760 4.0015 4.0015 4.8302 4.8302 6.0455 6.0455 6.4433 6.4433 6.6727 6.6727 6.9226 6.9226 8.4378 8.4378 9.1449 9.1449 9.3277 9.3277 9.4677 9.4677 9.5396 9.5396 9.8387 9.8387 9.9439 9.9439 10.7190 10.7190 11.3954 11.3954 12.0012 12.0012 15.0634 15.0634 16.3474 16.3475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2571 ( 1700 PWs) bands (ev): -2.7728 -2.7728 -2.4993 -2.4993 4.0277 4.0277 4.3234 4.3234 6.3473 6.3473 6.5610 6.5610 6.8423 6.8423 6.9755 6.9755 8.6764 8.6764 8.9675 8.9675 9.3267 9.3267 9.4257 9.4257 9.5873 9.5873 9.7427 9.7427 10.1965 10.1965 10.6913 10.6913 11.2743 11.2743 11.9406 11.9406 14.9514 14.9514 15.8308 15.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1702 PWs) bands (ev): -2.6440 -2.6440 -2.3332 -2.3332 3.5842 3.5842 5.3770 5.3770 6.1981 6.1981 6.2125 6.2125 6.4510 6.4510 6.4773 6.4773 8.3811 8.3811 9.2457 9.2457 9.3367 9.3367 9.4598 9.4598 9.4741 9.4741 9.6571 9.6571 9.8204 9.8204 10.5010 10.5010 11.5198 11.5198 12.0040 12.0040 14.9872 14.9872 16.3212 16.3212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1285 ( 1693 PWs) bands (ev): -2.6049 -2.6049 -2.3508 -2.3508 3.5800 3.5800 4.8101 4.8101 6.1717 6.1717 6.3827 6.3827 6.6661 6.6661 6.6963 6.6963 8.4468 8.4468 9.2082 9.2082 9.3406 9.3406 9.4602 9.4602 9.5517 9.5517 9.7336 9.7336 9.7695 9.7695 10.7577 10.7577 11.3362 11.3362 11.9295 11.9295 14.8908 14.8908 16.2857 16.2857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2571 ( 1705 PWs) bands (ev): -2.5100 -2.5100 -2.4112 -2.4112 3.6961 3.6961 4.1085 4.1085 6.2868 6.2868 6.4004 6.4004 6.8590 6.8590 6.8956 6.8956 8.6955 8.6955 9.0246 9.0246 9.4012 9.4012 9.4978 9.4978 9.5271 9.5271 9.6413 9.6413 10.1075 10.1075 10.6810 10.6810 11.4514 11.4514 12.0825 12.0825 14.5678 14.5678 15.5669 15.5669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1715 PWs) bands (ev): -3.1569 -3.1569 -2.1509 -2.1509 4.5224 4.5224 5.2790 5.2790 5.3113 5.3113 5.9076 5.9076 6.7423 6.7423 6.8791 6.8791 8.5020 8.5020 9.3257 9.3257 9.3560 9.3560 9.4956 9.4956 9.5807 9.5807 9.6263 9.6263 10.1919 10.1919 11.1134 11.1134 11.1686 11.1686 11.4981 11.4981 14.8377 14.8377 17.4778 17.4778 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 0.2141 0.2141 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1285 ( 1700 PWs) bands (ev): -3.0682 -3.0682 -2.2540 -2.2540 4.5150 4.5150 4.6792 4.6792 5.8851 5.8851 6.1139 6.1139 6.6542 6.6542 6.9274 6.9274 8.6272 8.6272 9.0995 9.0995 9.3308 9.3308 9.4703 9.4703 9.5366 9.5366 9.8624 9.8624 10.0853 10.0853 10.7339 10.7339 11.1059 11.1059 11.9699 11.9699 15.4034 15.4034 16.8483 16.8483 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 0.3213 0.3213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2571 ( 1691 PWs) bands (ev): -2.8288 -2.8288 -2.5176 -2.5176 4.4253 4.4253 4.4475 4.4475 6.0039 6.0039 6.3081 6.3081 6.8264 6.8264 6.9903 6.9903 8.8424 8.8424 8.9284 8.9284 9.2819 9.2819 9.4074 9.4074 9.5805 9.5805 9.7838 9.7838 10.0900 10.0900 10.3551 10.3551 11.4268 11.4268 12.0386 12.0386 16.2179 16.2179 16.2488 16.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1704 PWs) bands (ev): -2.6364 -2.6364 -2.2260 -2.2260 3.8458 3.8458 5.2400 5.2400 5.5653 5.5653 6.0111 6.0111 6.5181 6.5181 6.5764 6.5764 8.6653 8.6653 9.2566 9.2566 9.3895 9.3895 9.4650 9.4650 9.5207 9.5207 9.7225 9.7225 9.9465 9.9465 10.7765 10.7765 11.1129 11.1129 11.2261 11.2261 14.1743 14.1743 17.5867 17.5868 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 0.2204 0.2204 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1285 ( 1701 PWs) bands (ev): -2.5909 -2.5909 -2.2569 -2.2569 3.9178 3.9178 4.8658 4.8658 5.4345 5.4345 6.2470 6.2470 6.5047 6.5047 6.7053 6.7053 8.7430 8.7430 9.1747 9.1747 9.3142 9.3142 9.4652 9.4652 9.6442 9.6442 9.7177 9.7177 9.8317 9.8317 10.6245 10.6245 11.1144 11.1144 11.7725 11.7725 14.8152 14.8152 17.2588 17.2589 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 0.2020 0.2020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2571 ( 1701 PWs) bands (ev): -2.4767 -2.4767 -2.3478 -2.3478 4.0971 4.0971 4.4008 4.4008 5.4743 5.4743 5.8599 5.8599 6.8210 6.8210 6.8694 6.8694 8.9045 8.9045 9.0489 9.0489 9.3245 9.3245 9.4941 9.4941 9.5419 9.5419 9.6440 9.6440 9.9369 9.9369 10.2415 10.2415 11.8068 11.8068 12.2702 12.2702 15.6175 15.6175 16.4363 16.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1719 PWs) bands (ev): -2.3468 -2.3468 -2.3401 -2.3401 3.7974 3.7974 5.1612 5.1612 5.1659 5.1659 6.3526 6.3526 6.3613 6.3613 6.5789 6.5789 8.7931 8.7931 9.2047 9.2047 9.3998 9.3998 9.4540 9.4540 9.5173 9.5173 9.7029 9.7029 10.3386 10.3386 10.4661 10.4661 10.8525 10.8525 10.9227 10.9227 13.8094 13.8094 18.5703 18.5703 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1285 ( 1707 PWs) bands (ev): -2.3381 -2.3381 -2.3315 -2.3315 3.9866 3.9866 4.9404 4.9404 4.9437 4.9437 6.1750 6.1750 6.5628 6.5628 6.5715 6.5715 8.8736 8.8736 9.1768 9.1768 9.2771 9.2771 9.5466 9.5466 9.5704 9.5704 9.6302 9.6302 10.1156 10.1156 10.2193 10.2193 11.3963 11.3963 11.4292 11.4292 14.4785 14.4785 18.1729 18.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2571 ( 1680 PWs) bands (ev): -2.3238 -2.3238 -2.3174 -2.3174 4.5288 4.5288 4.6750 4.6750 4.6766 4.6766 5.3340 5.3340 6.8110 6.8110 6.8197 6.8197 9.0514 9.0514 9.1061 9.1061 9.1869 9.1869 9.4106 9.4106 9.6677 9.6677 9.7437 9.7437 9.8848 9.8848 9.9945 9.9945 12.1945 12.1945 12.2123 12.2123 16.1002 16.1002 16.7143 16.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0957 ev ! total energy = -243.06981216 Ry Harris-Foulkes estimate = -243.06981216 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.65071743 Ry hartree contribution = 56.38746267 Ry xc contribution = -93.82531985 Ry ewald contribution = -164.98101505 Ry smearing contrib. (-TS) = -0.00022249 Ry convergence has been achieved in 8 iterations Writing output data file NiS.save init_run : 0.75s CPU 0.83s WALL ( 1 calls) electrons : 17.70s CPU 18.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.51s CPU 14.91s WALL ( 8 calls) sum_band : 2.76s CPU 2.80s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.44s CPU 0.45s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 612 calls) cegterg : 13.91s CPU 14.25s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.16s WALL ( 288 calls) addusdens : 0.15s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 8.16s CPU 8.38s WALL ( 1228 calls) s_psi : 0.74s CPU 0.70s WALL ( 1228 calls) g_psi : 0.02s CPU 0.01s WALL ( 904 calls) cdiaghg : 4.61s CPU 4.74s WALL ( 1192 calls) cegterg:over : 0.31s CPU 0.33s WALL ( 904 calls) cegterg:upda : 0.21s CPU 0.22s WALL ( 904 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 288 calls) cdiaghg:chol : 0.25s CPU 0.25s WALL ( 1192 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 1192 calls) cdiaghg:para : 0.22s CPU 0.28s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 6.70s CPU 6.92s WALL ( 1228 calls) h_psi:vnl : 1.45s CPU 1.45s WALL ( 1228 calls) add_vuspsi : 0.79s CPU 0.81s WALL ( 1228 calls) General routines calbec : 0.85s CPU 0.83s WALL ( 1516 calls) fft : 0.03s CPU 0.03s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 7.30s CPU 7.73s WALL ( 158276 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 3.25s CPU 3.52s WALL ( 158607 calls) PWSCF : 20.98s CPU 22.67s WALL This run was terminated on: 20:55:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=