Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:22 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 21 15 4 711 421 68 Max 22 16 5 718 438 75 Sum 769 559 163 25645 15527 2549 bravais-lattice index = 14 lattice parameter (alat) = 6.9189 a.u. unit-cell volume = 419.6184 (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)= 6.918854 celldm(2)= 1.000000 celldm(3)= 1.462923 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 1.462923 ) 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 0.683563 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Se 6.00 78.96000 Se( 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 ) ( -0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( -0.7314615 ) 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 ) ( -0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( -0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( 0.7314615 ) 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 ) ( -0.7314615 ) 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 ) ( -0.7314615 ) 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 0.1367126), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2734252), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1367126), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2734252), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1367126), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2734252), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1367126), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2734252), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1367126), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2734252), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1367126), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2734252), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1367126), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2734252), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1367126), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2734252), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1367126), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2734252), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1367126), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2734252), 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: 25645 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 15527 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 124, 40) NL pseudopotentials 0.09 Mb ( 62, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 718) G-vector shells 0.00 Mb ( 355) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 124, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 31.99935, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 18.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.6 secs total energy = -241.82499481 Ry Harris-Foulkes estimate = -242.99999563 Ry estimated scf accuracy < 1.36899894 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 4.1 total cpu time spent up to now is 6.0 secs total energy = -239.25302137 Ry Harris-Foulkes estimate = -246.14642772 Ry estimated scf accuracy < 32.68794309 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.2 secs total energy = -242.83254101 Ry Harris-Foulkes estimate = -242.83682412 Ry estimated scf accuracy < 0.02807859 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-05, avg # of iterations = 2.3 total cpu time spent up to now is 9.6 secs total energy = -242.83240393 Ry Harris-Foulkes estimate = -242.83505988 Ry estimated scf accuracy < 0.00963880 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 1.9 total cpu time spent up to now is 10.9 secs total energy = -242.83373130 Ry Harris-Foulkes estimate = -242.83384125 Ry estimated scf accuracy < 0.00042169 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.4 total cpu time spent up to now is 12.7 secs total energy = -242.83384532 Ry Harris-Foulkes estimate = -242.83384715 Ry estimated scf accuracy < 0.00000381 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.9 total cpu time spent up to now is 14.5 secs total energy = -242.83384705 Ry Harris-Foulkes estimate = -242.83384742 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 1.8 total cpu time spent up to now is 15.8 secs total energy = -242.83384722 Ry Harris-Foulkes estimate = -242.83384727 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 1.1 total cpu time spent up to now is 17.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -4.9438 -4.9438 -2.6881 -2.6881 3.4331 3.4331 6.1807 6.1807 6.2833 6.2833 7.7785 7.7785 8.3860 8.3860 8.4040 8.4040 8.6139 8.6139 8.7403 8.7403 9.1769 9.1769 9.3805 9.3805 9.4563 9.4563 9.5342 9.5342 10.4348 10.4348 10.6826 10.6826 12.1741 12.1741 12.2578 12.2578 13.6560 13.6560 13.9558 13.9558 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 0.6542 0.6542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1367 ( 1929 PWs) bands (ev): -4.7909 -4.7909 -3.0137 -3.0137 4.0124 4.0124 6.3095 6.3095 6.4101 6.4101 7.7917 7.7917 8.0501 8.0501 8.0822 8.0822 8.4766 8.4766 8.4956 8.4956 9.1586 9.1586 9.1757 9.1757 9.7080 9.7080 10.1226 10.1226 10.1287 10.1287 10.2695 10.2695 12.0486 12.0486 12.1437 12.1437 14.0488 14.0488 14.7338 14.7338 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 0.2734 ( 1923 PWs) bands (ev): -4.3512 -4.3512 -3.6970 -3.6970 5.4168 5.4168 6.6885 6.6885 6.7812 6.7812 7.0396 7.0396 7.3021 7.3021 7.3657 7.3657 8.6719 8.6719 8.6809 8.6809 8.9101 8.9101 8.9357 8.9357 9.0921 9.0921 9.5124 9.5124 10.9593 10.9593 11.1177 11.1177 11.6478 11.6478 11.7724 11.7724 14.9091 14.9091 15.4372 15.4372 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1923 PWs) bands (ev): -4.7821 -4.7821 -2.6554 -2.6554 3.6472 3.6472 6.0579 6.0579 6.2687 6.2687 7.3292 7.3292 8.0249 8.0249 8.0761 8.0761 8.2789 8.2789 8.7338 8.7338 9.0654 9.0654 9.3626 9.3626 9.4204 9.4204 9.5055 9.5055 10.3917 10.3917 11.0207 11.0207 11.4340 11.4340 12.1545 12.1545 14.6721 14.6721 15.0791 15.0791 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 0.0000 0.0000 k = 0.0000 0.1443 0.1367 ( 1926 PWs) bands (ev): -4.6344 -4.6344 -2.9522 -2.9522 4.1288 4.1288 6.2239 6.2239 6.3924 6.3924 7.1205 7.1205 7.7529 7.7529 7.8226 7.8226 8.3783 8.3783 8.6089 8.6089 9.1132 9.1132 9.1705 9.1705 9.7192 9.7192 10.0920 10.0920 10.1346 10.1346 10.3408 10.3408 11.4354 11.4354 12.0021 12.0021 14.9928 14.9928 15.4054 15.4054 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 0.1443 0.2734 ( 1914 PWs) bands (ev): -4.2117 -4.2117 -3.5894 -3.5894 5.2216 5.2216 6.3197 6.3197 6.6828 6.6828 6.7994 6.7994 7.2358 7.2358 7.4720 7.4720 8.6048 8.6048 8.7116 8.7116 8.8875 8.8875 8.9473 8.9473 9.4680 9.4680 9.6058 9.6058 10.4895 10.4895 10.9057 10.9057 11.1106 11.1106 11.5663 11.5663 15.5405 15.5405 15.7433 15.7433 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1928 PWs) bands (ev): -4.3292 -4.3292 -2.6010 -2.6010 4.2637 4.2637 5.3207 5.3207 6.1044 6.1044 6.3227 6.3227 7.5153 7.5153 7.6502 7.6502 7.8997 7.8997 8.8658 8.8658 9.0067 9.0067 9.3134 9.3134 9.3621 9.3621 9.4425 9.4425 10.2056 10.2056 10.5063 10.5063 11.4293 11.4293 12.2076 12.2076 15.0267 15.0267 16.0681 16.0681 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 0.2887 0.1367 ( 1933 PWs) bands (ev): -4.1992 -4.1992 -2.8170 -2.8170 4.3373 4.3373 5.5182 5.5182 6.1244 6.1244 6.4197 6.4197 7.3777 7.3777 7.5133 7.5133 8.1308 8.1308 8.7856 8.7856 9.0212 9.0212 9.1644 9.1644 9.3961 9.3961 9.8839 9.8839 10.0721 10.0721 10.2562 10.2562 11.3293 11.3293 11.9208 11.9208 14.9921 14.9921 15.2157 15.2157 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 0.2887 0.2734 ( 1919 PWs) bands (ev): -3.8330 -3.8330 -3.3142 -3.3142 4.6503 4.6503 5.1593 5.1593 6.6532 6.6532 6.8723 6.8723 7.0399 7.0399 7.3928 7.3928 8.4593 8.4593 8.7634 8.7634 8.8601 8.8601 8.9910 8.9910 9.5966 9.5966 9.7960 9.7960 10.0782 10.0782 10.5510 10.5510 10.6857 10.6857 11.2729 11.2729 14.8923 14.8923 15.2502 15.2502 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 0.5997 0.5997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1926 PWs) bands (ev): -3.7041 -3.7041 -2.6500 -2.6500 4.0222 4.0222 5.1886 5.1886 5.6992 5.6992 6.4023 6.4023 6.9660 6.9660 7.1406 7.1406 7.7950 7.7950 8.9721 8.9721 9.0103 9.0103 9.1399 9.1399 9.2792 9.2792 9.4161 9.4161 9.7572 9.7572 9.9794 9.9794 11.3898 11.3898 12.3669 12.3669 14.8116 14.8116 15.4960 15.4960 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 0.4330 0.1367 ( 1926 PWs) bands (ev): -3.6101 -3.6101 -2.7555 -2.7555 3.8785 3.8785 4.8288 4.8288 6.1694 6.1694 6.4674 6.4674 7.0136 7.0136 7.1342 7.1342 7.9878 7.9878 8.9102 8.9102 9.0096 9.0096 9.1520 9.1520 9.2709 9.2709 9.6055 9.6055 9.6501 9.6501 10.0800 10.0800 11.5347 11.5347 11.8906 11.8906 14.0076 14.0076 15.0180 15.0180 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 0.4330 0.2734 ( 1931 PWs) bands (ev): -3.3565 -3.3565 -3.0290 -3.0290 3.8759 3.8759 4.2441 4.2441 6.6097 6.6097 6.8017 6.8017 6.9173 6.9173 7.2144 7.2144 8.3983 8.3983 8.7900 8.7900 9.0006 9.0006 9.0842 9.0842 9.2990 9.2990 9.4436 9.4436 10.1904 10.1904 10.4046 10.4046 10.9875 10.9875 11.1919 11.1919 13.9794 13.9794 14.8294 14.8294 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 = 0.0000-0.5774 0.0000 ( 1956 PWs) bands (ev): -3.2606 -3.2606 -2.8283 -2.8283 3.4845 3.4845 5.5581 5.5581 6.1378 6.1378 6.2605 6.2605 6.4582 6.4582 6.9631 6.9631 7.7286 7.7286 8.9118 8.9118 9.0287 9.0287 9.0857 9.0857 9.2257 9.2257 9.4107 9.4107 9.4706 9.4706 9.8542 9.8542 11.3003 11.3003 12.4423 12.4423 14.9111 14.9111 14.9707 14.9707 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 = 0.0000-0.5774 0.1367 ( 1926 PWs) bands (ev): -3.2092 -3.2092 -2.8555 -2.8555 3.4214 3.4214 4.7618 4.7618 6.3601 6.3601 6.4885 6.4885 6.8566 6.8566 6.9426 6.9426 7.9450 7.9450 8.9429 8.9429 9.0656 9.0656 9.1321 9.1321 9.1915 9.1915 9.4209 9.4209 9.5275 9.5275 10.0399 10.0399 11.4714 11.4714 11.8705 11.8705 13.7344 13.7344 14.9748 14.9748 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 = 0.0000-0.5774 0.2734 ( 1936 PWs) bands (ev): -3.0818 -3.0818 -2.9442 -2.9442 3.4767 3.4767 3.9212 3.9212 6.5949 6.5949 6.7149 6.7149 6.8678 6.8678 7.1358 7.1358 8.4267 8.4267 8.8679 8.8679 9.0663 9.0663 9.1301 9.1301 9.1857 9.1857 9.3037 9.3037 10.0254 10.0254 10.6271 10.6271 10.8702 10.8702 11.4223 11.4223 13.5755 13.5755 14.7273 14.7273 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 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1917 PWs) bands (ev): -4.4743 -4.4743 -2.6102 -2.6102 4.0631 4.0631 5.8104 5.8104 6.1634 6.1634 6.3169 6.3169 7.4213 7.4213 7.8126 7.8126 8.0543 8.0543 8.8319 8.8319 9.0283 9.0283 9.3322 9.3322 9.3997 9.3997 9.5100 9.5100 10.2955 10.2955 11.1519 11.1519 11.3686 11.3686 11.5270 11.5270 15.8935 15.8935 16.1095 16.1095 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 0.0000 0.0000 k = 0.1250 0.2165 0.1367 ( 1918 PWs) bands (ev): -4.3380 -4.3380 -2.8524 -2.8524 4.3109 4.3109 6.0516 6.0516 6.1089 6.1089 6.3372 6.3372 7.3192 7.3192 7.5978 7.5978 8.3411 8.3411 8.6864 8.6864 9.0579 9.0579 9.1624 9.1624 9.4346 9.4346 9.8977 9.8977 10.1926 10.1926 10.6412 10.6412 10.9986 10.9986 11.7982 11.7982 15.8105 15.8105 16.0638 16.0638 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 0.9753 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2734 ( 1913 PWs) bands (ev): -3.9519 -3.9519 -3.3970 -3.3970 4.8681 4.8681 5.5138 5.5138 6.5924 6.5924 6.8841 6.8841 7.0008 7.0008 7.4372 7.4372 8.6000 8.6000 8.6845 8.6845 8.8712 8.8712 8.9579 8.9579 9.7193 9.7193 9.8763 9.8763 9.9139 9.9139 10.3910 10.3910 10.8289 10.8289 11.4146 11.4146 15.7169 15.7169 15.9350 15.9350 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 = 0.1250 0.3608-0.0000 ( 1927 PWs) bands (ev): -3.9306 -3.9306 -2.5968 -2.5968 4.6599 4.6599 4.8452 4.8452 5.6139 5.6139 6.1547 6.1547 6.9474 6.9474 7.2447 7.2447 8.0965 8.0965 8.9949 8.9949 9.0119 9.0119 9.2776 9.2776 9.3184 9.3184 9.4143 9.4143 10.0227 10.0227 10.4494 10.4494 11.3547 11.3547 11.5045 11.5045 15.0481 15.0481 15.7786 15.7786 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 = 0.1250 0.3608 0.1367 ( 1935 PWs) bands (ev): -3.8208 -3.8208 -2.7451 -2.7451 4.3587 4.3587 4.8767 4.8767 6.0359 6.0359 6.2847 6.2847 6.8573 6.8573 7.2499 7.2499 8.2588 8.2588 8.8467 8.8467 9.0264 9.0264 9.1602 9.1602 9.2904 9.2904 9.6688 9.6688 9.8951 9.8951 10.3595 10.3595 10.9432 10.9432 11.8448 11.8448 15.0267 15.0267 15.8540 15.8540 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 = 0.1250 0.3608 0.2734 ( 1923 PWs) bands (ev): -3.5183 -3.5183 -3.1095 -3.1095 4.3141 4.3141 4.5838 4.5838 6.3057 6.3057 6.6207 6.6207 7.0006 7.0006 7.2624 7.2624 8.5356 8.5356 8.7339 8.7339 8.9542 8.9542 9.0393 9.0393 9.3906 9.3906 9.6182 9.6182 9.8456 9.8456 10.2105 10.2105 10.8393 10.8393 11.6207 11.6207 15.0310 15.0310 15.6414 15.6414 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 = 0.1250 0.5052-0.0000 ( 1939 PWs) bands (ev): -3.3427 -3.3427 -2.7348 -2.7348 3.6760 3.6760 5.4738 5.4738 5.8003 5.8003 6.1301 6.1301 6.5833 6.5833 6.6850 6.6850 8.1491 8.1491 8.9403 8.9403 9.0919 9.0919 9.1558 9.1558 9.2770 9.2770 9.4034 9.4034 9.5517 9.5517 10.0562 10.0562 11.1344 11.1344 11.5729 11.5729 14.4204 14.4204 15.5569 15.5569 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 = 0.1250 0.5052 0.1367 ( 1929 PWs) bands (ev): -3.2789 -3.2789 -2.7836 -2.7836 3.6447 3.6447 4.8086 4.8086 5.9120 5.9120 6.4591 6.4591 6.5811 6.5811 6.9721 6.9721 8.2558 8.2558 8.9166 8.9166 9.0344 9.0344 9.1949 9.1949 9.2444 9.2444 9.4633 9.4633 9.5045 9.5045 10.3198 10.3198 10.8702 10.8702 11.6636 11.6636 14.5828 14.5828 15.6279 15.6279 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 = 0.1250 0.5052 0.2734 ( 1930 PWs) bands (ev): -3.1152 -3.1152 -2.9238 -2.9238 3.7176 3.7176 4.1101 4.1101 6.0511 6.0511 6.3194 6.3194 7.0129 7.0129 7.1308 7.1308 8.5428 8.5428 8.8373 8.8373 9.0585 9.0585 9.1494 9.1494 9.1876 9.1876 9.3059 9.3059 9.7629 9.7629 10.2146 10.2146 11.0950 11.0950 11.9197 11.9197 14.3285 14.3285 15.3359 15.3359 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 = 0.2500 0.4330-0.0000 ( 1939 PWs) bands (ev): -3.4048 -3.4048 -2.6615 -2.6615 3.9718 3.9718 5.2013 5.2013 5.6270 5.6270 5.7339 5.7339 6.7250 6.7250 6.8531 6.8531 8.2933 8.2933 8.9524 8.9524 9.1545 9.1545 9.1947 9.1947 9.3224 9.3224 9.3888 9.3888 9.7836 9.7836 10.5968 10.5968 10.6188 10.6188 10.8540 10.8540 13.8463 13.8463 16.9183 16.9183 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 0.9990 0.9990 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1367 ( 1933 PWs) bands (ev): -3.3322 -3.3322 -2.7283 -2.7283 4.0506 4.0506 4.6376 4.6376 5.5248 5.5248 6.2856 6.2856 6.6257 6.6257 6.9634 6.9634 8.4099 8.4099 8.8956 8.8956 9.0309 9.0309 9.2249 9.2249 9.2777 9.2777 9.4925 9.4925 9.6217 9.6217 10.1825 10.1825 10.6996 10.6996 11.6060 11.6060 14.6031 14.6031 16.7786 16.7786 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 0.3502 0.3502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2734 ( 1929 PWs) bands (ev): -3.1422 -3.1422 -2.9098 -2.9098 4.1565 4.1565 4.2570 4.2570 5.5006 5.5006 5.9385 5.9385 7.0336 7.0336 7.1219 7.1219 8.6519 8.6519 8.7851 8.7851 9.0590 9.0590 9.1751 9.1751 9.1986 9.1986 9.3314 9.3314 9.6399 9.6399 9.8682 9.8682 11.3553 11.3553 12.0997 12.0997 15.7519 15.7519 15.8275 15.8275 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 = 0.2500 0.5774-0.0000 ( 1927 PWs) bands (ev): -3.0377 -3.0377 -2.8129 -2.8129 3.5953 3.5953 5.2559 5.2559 5.3828 5.3828 6.2912 6.2912 6.4599 6.4599 6.7239 6.7239 8.3832 8.3832 8.9012 8.9012 9.0839 9.0839 9.2653 9.2653 9.3648 9.3648 9.3780 9.3780 9.6200 9.6200 10.2978 10.2978 10.4650 10.4650 10.6639 10.6639 13.4836 13.4836 17.1069 17.1069 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 0.8819 0.8819 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1367 ( 1938 PWs) bands (ev): -3.0060 -3.0060 -2.8226 -2.8226 3.7312 3.7312 4.9108 4.9108 5.0688 5.0688 6.2693 6.2693 6.6598 6.6598 6.8158 6.8158 8.4750 8.4750 8.9036 8.9036 9.0340 9.0340 9.2662 9.2662 9.3122 9.3122 9.3850 9.3850 9.5203 9.5203 10.0582 10.0582 10.7690 10.7690 11.3155 11.3155 14.2579 14.2579 17.1619 17.1619 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2734 ( 1940 PWs) bands (ev): -2.9319 -2.9319 -2.8608 -2.8608 4.0347 4.0347 4.3942 4.3942 5.0010 5.0010 5.5469 5.5469 7.0179 7.0179 7.0679 7.0679 8.7014 8.7014 8.8759 8.8759 8.9624 8.9624 9.1227 9.1227 9.2845 9.2845 9.3697 9.3697 9.5376 9.5376 9.7544 9.7544 11.7511 11.7511 12.1432 12.1432 15.4627 15.4627 16.4138 16.4138 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 10.6912 ev ! total energy = -242.83384724 Ry Harris-Foulkes estimate = -242.83384724 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -48.44658644 Ry hartree contribution = 59.84990169 Ry xc contribution = -96.57345411 Ry ewald contribution = -157.66357787 Ry smearing contrib. (-TS) = -0.00013051 Ry convergence has been achieved in 9 iterations Writing output data file NiSe.save init_run : 0.70s CPU 0.74s WALL ( 1 calls) electrons : 14.52s CPU 14.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.15s CPU 12.48s WALL ( 9 calls) sum_band : 2.08s CPU 2.11s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.28s CPU 0.28s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 570 calls) cegterg : 11.81s CPU 12.02s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 270 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 7.18s CPU 7.43s WALL ( 1011 calls) s_psi : 0.55s CPU 0.55s WALL ( 1011 calls) g_psi : 0.00s CPU 0.01s WALL ( 711 calls) cdiaghg : 3.66s CPU 3.69s WALL ( 981 calls) cegterg:over : 0.30s CPU 0.29s WALL ( 711 calls) cegterg:upda : 0.21s CPU 0.19s WALL ( 711 calls) cegterg:last : 0.13s CPU 0.09s WALL ( 270 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 981 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 981 calls) cdiaghg:para : 0.19s CPU 0.23s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 6.40s CPU 6.55s WALL ( 1011 calls) h_psi:vnl : 0.78s CPU 0.86s WALL ( 1011 calls) add_vuspsi : 0.36s CPU 0.45s WALL ( 1011 calls) General routines calbec : 0.56s CPU 0.55s WALL ( 1281 calls) fft : 0.03s CPU 0.04s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 7.15s CPU 7.34s WALL ( 140700 calls) interpolate : 0.00s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.05s CPU 3.14s WALL ( 141070 calls) PWSCF : 17.17s CPU 18.41s WALL This run was terminated on: 20:55:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=