Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:18 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 25 18 5 819 468 75 Max 26 19 6 828 489 80 Sum 925 649 199 29641 17153 2787 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 466.3186 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.304569 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 1.304569 ) 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 0.766537 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 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 ) ( -0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( -0.6522843 ) 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 ) ( -0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( -0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( 0.6522843 ) 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 ) ( -0.6522843 ) 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 ) ( -0.6522843 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1533074), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3066148), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1533074), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3066148), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1533074), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3066148), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1533074), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3066148), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1533074), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3066148), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1533074), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3066148), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1533074), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3066148), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1533074), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3066148), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1533074), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3066148), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1533074), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3066148), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 29641 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 17153 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 38) NL pseudopotentials 0.14 Mb ( 68, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 828) G-vector shells 0.00 Mb ( 335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 136, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.16 Mb ( 136, 2, 38) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 29.99833, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 4.5 secs total energy = -239.84802441 Ry Harris-Foulkes estimate = -241.25426047 Ry estimated scf accuracy < 1.63559302 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 4.7 total cpu time spent up to now is 7.1 secs total energy = -236.58917889 Ry Harris-Foulkes estimate = -245.37671561 Ry estimated scf accuracy < 43.61245806 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 9.5 secs total energy = -241.01035575 Ry Harris-Foulkes estimate = -241.03244263 Ry estimated scf accuracy < 0.09080452 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.7 total cpu time spent up to now is 10.9 secs total energy = -241.02071440 Ry Harris-Foulkes estimate = -241.02086696 Ry estimated scf accuracy < 0.00164158 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 4.1 total cpu time spent up to now is 13.3 secs total energy = -241.02164705 Ry Harris-Foulkes estimate = -241.02167008 Ry estimated scf accuracy < 0.00008386 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.2 total cpu time spent up to now is 14.8 secs total energy = -241.02165802 Ry Harris-Foulkes estimate = -241.02165986 Ry estimated scf accuracy < 0.00000402 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.1 total cpu time spent up to now is 16.6 secs total energy = -241.02165974 Ry Harris-Foulkes estimate = -241.02165970 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-10, avg # of iterations = 2.1 total cpu time spent up to now is 18.2 secs total energy = -241.02165976 Ry Harris-Foulkes estimate = -241.02165978 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -241.02165978 Ry Harris-Foulkes estimate = -241.02165978 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 2.1 total cpu time spent up to now is 21.4 secs total energy = -241.02165979 Ry Harris-Foulkes estimate = -241.02165979 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 1.0 total cpu time spent up to now is 22.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2187 PWs) bands (ev): -2.1022 -2.1022 2.3966 2.3966 4.5800 4.5800 6.8702 6.8702 6.9960 6.9960 7.6939 7.6939 8.2748 8.2748 8.2762 8.2762 8.6765 8.6765 8.8229 8.8229 9.4885 9.4885 9.5758 9.5758 10.8219 10.8219 11.0865 11.0866 11.6097 11.6097 13.1795 13.1795 13.4477 13.4477 13.9628 13.9628 14.8242 14.8242 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 0.2154 0.2154 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 0.1533 ( 2156 PWs) bands (ev): -1.8768 -1.8768 1.3052 1.3052 5.8845 5.8845 7.0123 7.0123 7.1242 7.1242 7.8234 7.8234 8.3372 8.3372 8.3631 8.3631 8.5102 8.5102 8.5552 8.5552 9.2582 9.2582 9.3312 9.3312 10.6381 10.6381 11.5338 11.5338 12.0290 12.0290 13.1454 13.1454 13.4398 13.4398 13.7873 13.7873 14.3583 14.3583 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 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 0.3066 ( 2156 PWs) bands (ev): -1.2071 -1.2071 -0.1177 -0.1177 7.3517 7.3517 7.4836 7.4836 7.6528 7.6528 7.9532 7.9532 7.9895 7.9895 8.0658 8.0658 8.6027 8.6027 8.6172 8.6172 8.9258 8.9258 8.9475 8.9475 10.5925 10.5925 11.7626 11.7626 12.5006 12.5006 12.7942 12.7942 12.9528 12.9528 13.3070 13.3070 15.4040 15.4040 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 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 0.1443-0.0000 ( 2163 PWs) bands (ev): -1.9079 -1.9079 2.3858 2.3858 4.7967 4.7967 6.8406 6.8406 7.0071 7.0071 7.6070 7.6070 8.1276 8.1276 8.1995 8.1995 8.5994 8.5994 8.8152 8.8152 9.4807 9.4807 9.5672 9.5672 10.1438 10.1438 10.7376 10.7376 10.8135 10.8135 12.5389 12.5389 13.7948 13.7948 14.5281 14.5281 15.3916 15.3916 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 0.9926 0.9926 0.3382 0.3382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1533 ( 2150 PWs) bands (ev): -1.6852 -1.6852 1.4083 1.4083 5.7977 5.7977 7.0615 7.0615 7.2044 7.2044 7.7366 7.7366 8.0903 8.0903 8.2258 8.2258 8.4512 8.4512 8.6459 8.6459 9.2254 9.2254 9.3007 9.3007 10.5045 10.5045 10.7373 10.7373 11.2231 11.2231 12.4045 12.4045 13.5210 13.5210 13.8932 13.8932 15.5946 15.5946 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3066 ( 2145 PWs) bands (ev): -1.0246 -1.0246 0.0425 0.0425 6.8414 6.8414 7.4459 7.4459 7.5447 7.5447 7.9204 7.9204 7.9816 7.9816 8.0741 8.0741 8.5773 8.5773 8.6538 8.6538 8.9005 8.9005 8.9399 8.9399 10.6313 10.6313 11.3097 11.3097 11.8019 11.8019 12.0748 12.0748 12.7104 12.7104 12.9847 12.9847 15.5094 15.5094 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 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 0.2887-0.0000 ( 2151 PWs) bands (ev): -1.3381 -1.3381 2.2676 2.2676 5.4224 5.4224 6.3167 6.3167 7.0860 7.0860 7.3282 7.3282 7.9130 7.9130 8.0359 8.0359 8.3382 8.3382 8.8867 8.8867 9.1178 9.1178 9.4801 9.4801 9.5573 9.5573 9.8568 9.8568 10.5196 10.5196 11.6671 11.6671 13.3374 13.3374 14.4516 14.4516 15.0352 15.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1533 ( 2144 PWs) bands (ev): -1.1249 -1.1249 1.6272 1.6272 5.4679 5.4679 6.8227 6.8227 7.1815 7.1815 7.5954 7.5954 7.8520 7.8520 8.0236 8.0236 8.3531 8.3531 8.7752 8.7752 9.0574 9.0574 9.2180 9.2180 9.6586 9.6586 10.3703 10.3703 10.5635 10.5635 11.1782 11.1782 13.3693 13.3693 13.6892 13.6892 15.2524 15.2524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3066 ( 2140 PWs) bands (ev): -0.4989 -0.4989 0.4822 0.4822 5.8901 5.8901 6.5248 6.5248 7.4642 7.4642 7.8111 7.8111 8.0147 8.0147 8.2310 8.2310 8.5248 8.5248 8.7314 8.7314 8.8508 8.8508 8.9416 8.9416 9.9474 9.9474 10.3908 10.3908 11.2197 11.2197 11.4226 11.4226 12.3177 12.3177 12.8705 12.8705 14.9491 14.9491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2130 PWs) bands (ev): -0.4499 -0.4499 1.7886 1.7886 5.2646 5.2646 6.4013 6.4013 7.2198 7.2198 7.4003 7.4003 7.7897 7.7897 7.9459 7.9459 8.0598 8.0598 8.7914 8.7914 8.9767 8.9767 9.1130 9.1130 9.4618 9.4618 9.5605 9.5605 9.8676 9.8676 10.8528 10.8528 12.2782 12.2782 14.4308 14.4308 14.7062 14.7062 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 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1533 ( 2135 PWs) bands (ev): -0.2615 -0.2615 1.6064 1.6064 4.8270 4.8270 6.1895 6.1895 7.2873 7.2873 7.6124 7.6124 7.8396 7.8396 8.0707 8.0707 8.2845 8.2845 8.7831 8.7831 8.8894 8.8894 9.0826 9.0826 9.4387 9.4387 9.6921 9.6921 9.8989 9.8989 10.9212 10.9212 12.9403 12.9403 13.4292 13.4292 14.8559 14.8559 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3066 ( 2149 PWs) bands (ev): 0.2708 0.2708 1.0080 1.0080 4.7825 4.7825 5.4086 5.4086 7.4748 7.4748 7.6979 7.6979 7.8748 7.8748 8.2437 8.2437 8.5891 8.5891 8.7875 8.7875 8.8888 8.8888 8.9723 8.9723 9.3625 9.3625 9.4725 9.4725 10.6827 10.6827 11.7767 11.7767 11.8815 11.8815 12.9537 12.9537 14.9342 14.9342 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2130 PWs) bands (ev): 0.3699 0.3699 1.0882 1.0882 4.8761 4.8761 7.2667 7.2667 7.3485 7.3485 7.3810 7.3810 7.6646 7.6646 7.7770 7.7770 8.0438 8.0438 8.6615 8.6615 8.8026 8.8026 9.0067 9.0067 9.2717 9.2717 9.4590 9.4590 9.5572 9.5572 10.5030 10.5030 11.9648 11.9648 14.2670 14.2670 14.7621 14.7621 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 k = 0.0000-0.5774 0.1533 ( 2154 PWs) bands (ev): 0.5074 0.5074 1.1492 1.1492 4.5395 4.5395 6.0525 6.0525 7.3340 7.3340 7.4536 7.4536 7.8211 7.8211 8.2568 8.2568 8.2821 8.2821 8.7218 8.7218 8.8414 8.8414 9.0363 9.0363 9.2589 9.2589 9.4033 9.4033 9.7574 9.7574 10.9668 10.9668 12.6728 12.6728 13.3177 13.3177 14.6129 14.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3066 ( 2154 PWs) bands (ev): 0.8514 0.8514 1.1469 1.1469 4.2685 4.2685 4.8244 4.8244 7.4742 7.4742 7.6514 7.6514 7.7878 7.7878 8.1845 8.1845 8.6895 8.6895 8.8523 8.8523 8.9338 8.9338 9.0051 9.0051 9.0909 9.0909 9.1979 9.1979 10.4774 10.4774 11.6752 11.6752 11.9954 11.9954 12.9785 12.9785 15.3147 15.3147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2141 PWs) bands (ev): -1.5257 -1.5257 2.3283 2.3283 5.2190 5.2190 6.7432 6.7432 6.9347 6.9347 7.2776 7.2776 7.9500 7.9500 8.0705 8.0705 8.4121 8.4121 8.8676 8.8676 9.2394 9.2394 9.4889 9.4889 9.5618 9.5618 10.0014 10.0014 10.6265 10.6265 12.7219 12.7219 13.2434 13.2434 13.8258 13.8258 16.0949 16.0949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1533 ( 2149 PWs) bands (ev): -1.3089 -1.3089 1.5734 1.5734 5.6343 5.6343 7.0267 7.0267 7.2685 7.2685 7.3707 7.3707 7.9447 7.9447 7.9721 7.9721 8.4285 8.4285 8.7433 8.7433 9.1115 9.1115 9.2478 9.2478 9.8277 9.8277 10.2688 10.2688 10.7561 10.7561 12.2029 12.2029 12.3889 12.3889 14.3642 14.3642 15.5813 15.5813 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 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3066 ( 2149 PWs) bands (ev): -0.6700 -0.6700 0.3439 0.3439 6.2381 6.2381 6.8757 6.8757 7.3861 7.3861 7.7615 7.7615 8.0556 8.0556 8.1784 8.1784 8.6009 8.6009 8.6711 8.6711 8.8690 8.8690 8.9354 8.9354 10.4032 10.4032 10.5118 10.5118 11.1796 11.1796 11.3021 11.3021 12.0391 12.0391 13.5988 13.5988 15.9846 15.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2143 PWs) bands (ev): -0.7929 -0.7929 2.0742 2.0742 5.7412 5.7412 6.0484 6.0484 6.7850 6.7850 7.0810 7.0810 7.9085 7.9085 8.0560 8.0560 8.1358 8.1358 8.8241 8.8241 8.9750 8.9750 9.3921 9.3921 9.4696 9.4696 9.5713 9.5713 10.2653 10.2653 11.7715 11.7715 12.5772 12.5772 13.3743 13.3743 15.1023 15.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1533 ( 2136 PWs) bands (ev): -0.5926 -0.5926 1.7077 1.7077 5.2824 5.2824 6.1802 6.1802 7.0011 7.0011 7.4630 7.4630 7.8658 7.8658 8.0925 8.0925 8.3421 8.3421 8.8243 8.8243 8.9065 8.9065 9.1555 9.1555 9.4827 9.4827 9.8526 9.8526 10.2202 10.2202 11.2686 11.2686 12.1297 12.1297 13.9000 13.9000 15.5319 15.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3066 ( 2147 PWs) bands (ev): -0.0146 -0.0146 0.8452 0.8452 5.3639 5.3639 5.8761 5.8761 7.1568 7.1568 7.5028 7.5028 8.0111 8.0111 8.2747 8.2747 8.5954 8.5954 8.7445 8.7445 8.8782 8.8782 8.9644 8.9644 9.5734 9.5734 9.8839 9.8839 10.2424 10.2424 10.8926 10.8926 12.4129 12.4129 14.0575 14.0575 15.6132 15.6132 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 k = 0.1250 0.5052-0.0000 ( 2135 PWs) bands (ev): 0.1658 0.1658 1.4279 1.4279 4.8677 4.8677 6.7706 6.7706 6.9894 6.9894 7.1033 7.1033 7.7849 7.7849 8.0507 8.0507 8.1523 8.1523 8.7337 8.7337 9.0012 9.0012 9.0974 9.0974 9.4558 9.4558 9.5322 9.5322 9.5617 9.5617 10.9323 10.9323 11.8067 11.8067 13.3962 13.3962 14.6960 14.6960 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1533 ( 2142 PWs) bands (ev): 0.3235 0.3235 1.4126 1.4126 4.6653 4.6653 6.0293 6.0293 6.7602 6.7602 7.3802 7.3802 7.8776 7.8776 8.2690 8.2690 8.3130 8.3130 8.7636 8.7636 8.9146 8.9146 9.1182 9.1182 9.3982 9.3982 9.4342 9.4342 9.6686 9.6686 11.3409 11.3409 11.7940 11.7940 13.2352 13.2352 15.2845 15.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3066 ( 2144 PWs) bands (ev): 0.7410 0.7410 1.2050 1.2050 4.5398 4.5398 5.0830 5.0830 6.9205 6.9205 7.2804 7.2804 8.0093 8.0093 8.1792 8.1792 8.6340 8.6340 8.8212 8.8212 8.9112 8.9112 9.0333 9.0333 9.2269 9.2269 9.2787 9.2787 10.0357 10.0357 10.6992 10.6992 12.8597 12.8597 14.1813 14.1813 15.6266 15.6266 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2126 PWs) bands (ev): 0.0346 0.0346 1.7136 1.7136 4.8480 4.8480 6.3261 6.3261 6.7922 6.7922 6.9432 6.9432 7.8804 7.8804 8.1374 8.1374 8.2982 8.2982 8.7443 8.7443 9.1115 9.1115 9.1382 9.1382 9.4651 9.4651 9.5532 9.5532 9.9727 9.9727 11.4815 11.4815 11.8611 11.8611 12.0484 12.0484 14.0380 14.0380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1533 ( 2138 PWs) bands (ev): 0.2027 0.2027 1.6144 1.6144 5.0103 5.0103 5.5470 5.5470 6.5359 6.5359 7.3793 7.3793 7.8949 7.8949 8.2684 8.2684 8.3357 8.3357 8.7698 8.7698 8.9718 8.9718 9.1556 9.1556 9.4294 9.4294 9.6161 9.6161 9.7993 9.7993 10.6367 10.6367 11.8957 11.8957 13.5270 13.5270 15.3604 15.3604 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 k = 0.2500 0.4330 0.3066 ( 2143 PWs) bands (ev): 0.6607 0.6607 1.2324 1.2324 5.1130 5.1130 5.2189 5.2189 6.3274 6.3274 6.9493 6.9493 8.0258 8.0258 8.1968 8.1968 8.5987 8.5987 8.8010 8.8010 8.9023 8.9023 9.0408 9.0408 9.3489 9.3489 9.4540 9.4540 9.7803 9.7803 10.0869 10.0869 13.4011 13.4011 14.8367 14.8367 17.1629 17.1630 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 k = 0.2500 0.5774-0.0000 ( 2128 PWs) bands (ev): 0.7722 0.7722 1.2264 1.2264 4.3000 4.3000 6.3682 6.3682 6.6163 6.6163 7.5950 7.5950 7.6323 7.6323 8.1761 8.1761 8.6034 8.6034 8.7852 8.7852 8.9725 8.9725 9.2319 9.2319 9.4633 9.4633 9.5462 9.5462 9.7402 9.7402 10.8762 10.8762 11.2596 11.2596 11.9832 11.9832 13.7729 13.7729 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1533 ( 2142 PWs) bands (ev): 0.8819 0.8819 1.2757 1.2757 4.4782 4.4782 5.9066 5.9066 6.1089 6.1089 7.5374 7.5374 7.8654 7.8654 8.1289 8.1289 8.3004 8.3004 8.7892 8.7892 8.9521 8.9521 9.2545 9.2545 9.4291 9.4291 9.5277 9.5277 9.5732 9.5732 10.3665 10.3665 12.1893 12.1893 12.9634 12.9634 15.0939 15.0939 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 k = 0.2500 0.5774 0.3066 ( 2144 PWs) bands (ev): 1.1335 1.1335 1.3049 1.3049 4.8185 4.8185 5.2531 5.2531 5.8007 5.8007 6.6037 6.6037 8.0412 8.0412 8.1084 8.1084 8.6001 8.6001 8.8144 8.8144 8.8925 8.8925 9.0170 9.0170 9.3582 9.3582 9.3956 9.3956 9.6367 9.6367 9.8857 9.8857 14.0487 14.0487 14.7589 14.7589 17.1890 17.1891 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 the Fermi energy is 10.8043 ev ! total energy = -241.02165979 Ry Harris-Foulkes estimate = -241.02165979 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.53675475 Ry hartree contribution = 65.84541568 Ry xc contribution = -108.31985595 Ry ewald contribution = -136.01041454 Ry smearing contrib. (-TS) = -0.00005022 Ry convergence has been achieved in 11 iterations Writing output data file NiSb.save init_run : 0.72s CPU 0.82s WALL ( 1 calls) electrons : 19.30s CPU 19.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.55s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.48s CPU 15.90s WALL ( 11 calls) sum_band : 3.16s CPU 3.21s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.65s CPU 0.65s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 690 calls) cegterg : 14.64s CPU 14.98s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.32s WALL ( 330 calls) addusdens : 0.24s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 8.58s CPU 8.80s WALL ( 1262 calls) s_psi : 0.72s CPU 0.79s WALL ( 1262 calls) g_psi : 0.03s CPU 0.02s WALL ( 902 calls) cdiaghg : 4.52s CPU 4.69s WALL ( 1232 calls) cegterg:over : 0.44s CPU 0.38s WALL ( 902 calls) cegterg:upda : 0.28s CPU 0.26s WALL ( 902 calls) cegterg:last : 0.14s CPU 0.12s WALL ( 334 calls) cdiaghg:chol : 0.24s CPU 0.26s WALL ( 1232 calls) cdiaghg:inve : 0.14s CPU 0.12s WALL ( 1232 calls) cdiaghg:para : 0.26s CPU 0.28s WALL ( 2464 calls) Called by h_psi: h_psi:vloc : 7.03s CPU 7.16s WALL ( 1262 calls) h_psi:vnl : 1.54s CPU 1.63s WALL ( 1262 calls) add_vuspsi : 0.92s CPU 0.91s WALL ( 1262 calls) General routines calbec : 0.82s CPU 0.94s WALL ( 1592 calls) fft : 0.07s CPU 0.07s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 7.73s CPU 7.86s WALL ( 169068 calls) interpolate : 0.02s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 3.93s CPU 4.00s WALL ( 169516 calls) PWSCF : 22.48s CPU 23.94s WALL This run was terminated on: 20:55:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=