Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:40 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-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 35 23 7 2327 1221 191 Max 36 24 8 2346 1248 196 Sum 1285 847 253 84133 44341 6941 bravais-lattice index = 14 lattice parameter (alat) = 8.2902 a.u. unit-cell volume = 1089.1115 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.290228 celldm(2)= 1.000000 celldm(3)= 2.207203 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.207203 ) 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 0.453062 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 1.00) Zn 12.00 65.40900 Zn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1036016 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1036016 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1510207), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1510207), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1510207), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1510207), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1510207), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1510207), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1510207), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1510207), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1510207), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1510207), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 84133 G-vectors FFT dimensions: ( 45, 45, 100) Smooth grid: 44341 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 338, 62) NL pseudopotentials 0.53 Mb ( 169, 206) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2329) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 338, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.95798, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 4.1 total cpu time spent up to now is 11.8 secs total energy = -445.19059265 Ry Harris-Foulkes estimate = -445.26766113 Ry estimated scf accuracy < 0.14542271 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.6 secs total energy = -445.21510839 Ry Harris-Foulkes estimate = -445.26465929 Ry estimated scf accuracy < 0.09658735 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.5 total cpu time spent up to now is 18.7 secs total energy = -445.23771203 Ry Harris-Foulkes estimate = -445.23837681 Ry estimated scf accuracy < 0.00309231 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 7.7 total cpu time spent up to now is 23.9 secs total energy = -445.23827936 Ry Harris-Foulkes estimate = -445.23855192 Ry estimated scf accuracy < 0.00053254 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -445.23841019 Ry Harris-Foulkes estimate = -445.23842921 Ry estimated scf accuracy < 0.00004387 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.6 secs total energy = -445.23841861 Ry Harris-Foulkes estimate = -445.23841940 Ry estimated scf accuracy < 0.00000233 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 3.5 total cpu time spent up to now is 34.4 secs total energy = -445.23841944 Ry Harris-Foulkes estimate = -445.23841967 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 2.6 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -19.6198 -19.6198 -19.6126 -19.6126 -6.2711 -6.2711 -6.1905 -6.1905 -4.4622 -4.4622 -4.2154 -4.2154 -4.0922 -4.0922 -4.0730 -4.0730 -0.4756 -0.4756 0.2562 0.2562 0.8419 0.8419 0.8638 0.8638 0.9457 0.9457 1.0255 1.0255 1.1666 1.1666 1.1872 1.1872 1.2481 1.2481 1.2722 1.2722 1.3066 1.3066 1.5171 1.5171 5.1214 5.1214 7.6818 7.6818 7.8952 7.8952 7.9018 7.9018 8.3766 8.3766 8.5930 8.5930 8.6332 8.6332 9.2884 9.2884 9.6355 9.6355 10.0307 10.0308 10.0680 10.0681 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1510 ( 5541 PWs) bands (ev): -19.6180 -19.6180 -19.6144 -19.6144 -6.2500 -6.2500 -6.2097 -6.2097 -4.4088 -4.4088 -4.2863 -4.2863 -4.0874 -4.0874 -4.0779 -4.0779 -0.2815 -0.2815 0.0883 0.0883 0.8473 0.8473 0.8583 0.8583 0.9607 0.9607 1.0004 1.0004 1.1718 1.1718 1.1820 1.1820 1.2542 1.2542 1.2663 1.2663 1.3332 1.3332 1.4275 1.4275 5.5912 5.5912 6.6787 6.6787 8.0232 8.0232 8.0335 8.0335 8.3533 8.3533 8.3770 8.3770 9.2329 9.2329 9.3513 9.3513 9.6719 9.6720 10.2789 10.2789 10.3290 10.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9612 0.9612 0.9208 0.9208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5535 PWs) bands (ev): -19.6141 -19.6141 -19.6072 -19.6072 -6.2810 -6.2810 -6.2119 -6.2119 -4.4587 -4.4587 -4.2353 -4.2353 -4.1466 -4.1466 -4.1244 -4.1244 -0.3134 -0.3134 0.2625 0.2625 0.8557 0.8557 0.8658 0.8658 0.9577 0.9577 1.0170 1.0170 1.1841 1.1841 1.1929 1.1929 1.2513 1.2513 1.2649 1.2649 1.3274 1.3274 1.5414 1.5414 5.3876 5.3876 6.8074 6.8074 7.1729 7.1729 7.5523 7.5523 7.8192 7.8192 8.0589 8.0589 8.5750 8.5750 9.8284 9.8284 9.8570 9.8570 10.4406 10.4406 10.7598 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6434 0.6434 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 0.1510 ( 5534 PWs) bands (ev): -19.6124 -19.6124 -19.6089 -19.6089 -6.2628 -6.2628 -6.2283 -6.2283 -4.4093 -4.4093 -4.2980 -4.2980 -4.1415 -4.1415 -4.1302 -4.1302 -0.1553 -0.1553 0.1355 0.1355 0.8574 0.8574 0.8625 0.8625 0.9706 0.9706 1.0007 1.0007 1.1855 1.1855 1.1900 1.1900 1.2538 1.2538 1.2609 1.2609 1.3582 1.3582 1.4579 1.4579 5.7820 5.7820 6.6663 6.6663 6.9409 6.9409 7.1459 7.1459 7.8807 7.8807 8.0034 8.0034 9.2020 9.2020 9.7422 9.7422 10.2166 10.2166 10.4108 10.4108 10.5739 10.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 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 ( 5557 PWs) bands (ev): -19.6004 -19.6004 -19.5939 -19.5939 -6.3101 -6.3101 -6.2668 -6.2668 -4.4585 -4.4585 -4.3509 -4.3509 -4.2250 -4.2250 -4.1888 -4.1888 0.0769 0.0769 0.2891 0.2891 0.8751 0.8751 0.8784 0.8784 0.9943 0.9943 1.0216 1.0216 1.2093 1.2093 1.2136 1.2136 1.2529 1.2529 1.2632 1.2632 1.4070 1.4070 1.6252 1.6252 5.3324 5.3324 5.6331 5.6331 6.0647 6.0647 7.2823 7.2823 7.3102 7.3102 7.6716 7.6716 8.7469 8.7469 8.9894 8.9894 9.9839 9.9839 10.5734 10.5734 11.4552 11.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 ( 5541 PWs) bands (ev): -19.5988 -19.5988 -19.5956 -19.5956 -6.2985 -6.2985 -6.2769 -6.2769 -4.4256 -4.4256 -4.3688 -4.3688 -4.2261 -4.2261 -4.2112 -4.2112 0.1424 0.1424 0.2481 0.2481 0.8751 0.8751 0.8770 0.8770 1.0027 1.0027 1.0165 1.0165 1.2103 1.2103 1.2126 1.2126 1.2539 1.2539 1.2590 1.2590 1.4530 1.4530 1.5621 1.5621 5.3497 5.3497 5.4546 5.4546 6.4495 6.4495 7.0132 7.0132 7.3793 7.3793 7.5735 7.5735 8.8417 8.8417 8.9610 8.9610 10.0954 10.0954 10.5416 10.5416 11.1304 11.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5542 PWs) bands (ev): -19.5866 -19.5866 -19.5806 -19.5806 -6.3465 -6.3465 -6.3261 -6.3261 -4.4907 -4.4907 -4.4782 -4.4782 -4.2737 -4.2737 -4.1945 -4.1945 0.3142 0.3142 0.4368 0.4368 0.8828 0.8828 0.8967 0.8967 1.0459 1.0459 1.0605 1.0605 1.2238 1.2238 1.2352 1.2352 1.2585 1.2585 1.2756 1.2756 1.6544 1.6544 1.8093 1.8093 3.9945 3.9945 4.5428 4.5428 6.7186 6.7186 6.8003 6.8003 7.2794 7.2794 7.4599 7.4599 8.3565 8.3565 8.3846 8.3846 10.3216 10.3216 10.9043 10.9043 11.2828 11.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 ( 5560 PWs) bands (ev): -19.5851 -19.5851 -19.5821 -19.5821 -6.3408 -6.3408 -6.3306 -6.3306 -4.4825 -4.4825 -4.4766 -4.4766 -4.2619 -4.2619 -4.2219 -4.2219 0.3476 0.3476 0.4089 0.4089 0.8861 0.8861 0.8931 0.8931 1.0497 1.0497 1.0572 1.0572 1.2268 1.2268 1.2327 1.2327 1.2612 1.2612 1.2696 1.2696 1.7044 1.7044 1.7823 1.7823 4.0748 4.0748 4.3404 4.3404 6.9394 6.9394 6.9866 6.9866 7.2476 7.2476 7.2882 7.2882 8.3372 8.3372 8.4778 8.4778 10.0232 10.0232 10.0594 10.0594 11.7839 11.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5560 PWs) bands (ev): -19.5809 -19.5809 -19.5751 -19.5751 -6.3636 -6.3636 -6.3519 -6.3519 -4.5283 -4.5283 -4.5149 -4.5149 -4.2764 -4.2764 -4.1947 -4.1947 0.3371 0.3371 0.5339 0.5339 0.8807 0.8807 0.9088 0.9088 1.0556 1.0556 1.0955 1.0955 1.2235 1.2235 1.2497 1.2497 1.2622 1.2622 1.2830 1.2830 1.8113 1.8113 2.1590 2.1590 3.2394 3.2394 4.1021 4.1021 6.6312 6.6312 6.8076 6.8076 7.3715 7.3715 7.7065 7.7065 7.9154 7.9154 8.1922 8.1922 10.4688 10.4688 10.7457 10.7457 11.4446 11.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1510 ( 5546 PWs) bands (ev): -19.5795 -19.5795 -19.5766 -19.5766 -6.3601 -6.3601 -6.3543 -6.3543 -4.5221 -4.5221 -4.5150 -4.5150 -4.2619 -4.2619 -4.2206 -4.2206 0.3900 0.3900 0.4884 0.4884 0.8874 0.8874 0.9014 0.9014 1.0652 1.0652 1.0851 1.0851 1.2296 1.2296 1.2426 1.2426 1.2666 1.2666 1.2768 1.2768 1.8878 1.8878 2.0600 2.0600 3.4254 3.4254 3.8481 3.8481 6.7878 6.7878 7.0917 7.0917 7.1565 7.1565 7.6355 7.6355 8.0372 8.0372 8.3329 8.3329 9.8011 9.8011 9.8736 9.8736 11.9704 11.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8986 0.8986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5523 PWs) bands (ev): -19.6044 -19.6044 -19.5978 -19.5978 -6.3006 -6.3006 -6.2499 -6.2499 -4.4543 -4.4543 -4.3063 -4.3063 -4.2027 -4.2027 -4.1910 -4.1910 -0.0363 -0.0363 0.2814 0.2814 0.8684 0.8684 0.8746 0.8746 0.9759 0.9759 1.0244 1.0244 1.1981 1.1981 1.2112 1.2112 1.2566 1.2566 1.2576 1.2576 1.3761 1.3761 1.5965 1.5965 5.8202 5.8202 5.8690 5.8690 5.9778 5.9778 7.3667 7.3667 7.4193 7.4193 7.4669 7.4669 8.9108 8.9108 9.2134 9.2134 10.3679 10.3679 10.6103 10.6103 11.1826 11.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 ( 5538 PWs) bands (ev): -19.6028 -19.6028 -19.5995 -19.5995 -6.2871 -6.2871 -6.2618 -6.2618 -4.4146 -4.4146 -4.3364 -4.3364 -4.2074 -4.2074 -4.2058 -4.2058 0.0571 0.0571 0.2167 0.2167 0.8684 0.8684 0.8731 0.8731 0.9811 0.9811 1.0213 1.0213 1.1983 1.1983 1.2101 1.2101 1.2548 1.2548 1.2562 1.2562 1.4170 1.4170 1.5261 1.5261 5.8170 5.8170 5.9183 5.9183 6.1757 6.1757 6.8132 6.8132 7.4849 7.4849 7.5725 7.5725 9.2161 9.2161 9.5118 9.5118 9.8944 9.8944 10.3291 10.3291 10.6719 10.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5561 PWs) bands (ev): -19.5907 -19.5907 -19.5845 -19.5845 -6.3338 -6.3338 -6.3063 -6.3063 -4.4628 -4.4628 -4.4296 -4.4296 -4.2841 -4.2841 -4.2123 -4.2123 0.3000 0.3000 0.3608 0.3608 0.8814 0.8814 0.8839 0.8839 0.9858 0.9858 1.0901 1.0901 1.2141 1.2141 1.2289 1.2289 1.2551 1.2551 1.2686 1.2686 1.5478 1.5478 1.7283 1.7283 4.6031 4.6031 4.8115 4.8115 6.6027 6.6027 6.8557 6.8557 6.8919 6.8919 7.2296 7.2296 8.6118 8.6118 9.1939 9.1939 10.3584 10.3584 10.5285 10.5285 10.8418 10.8418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 ( 5541 PWs) bands (ev): -19.5892 -19.5892 -19.5861 -19.5861 -6.3263 -6.3263 -6.3126 -6.3126 -4.4465 -4.4465 -4.4301 -4.4301 -4.2772 -4.2772 -4.2410 -4.2410 0.3083 0.3083 0.3610 0.3610 0.8821 0.8821 0.8837 0.8837 0.9862 0.9862 1.0911 1.0911 1.2154 1.2154 1.2286 1.2286 1.2559 1.2559 1.2640 1.2640 1.5939 1.5939 1.6956 1.6956 4.6378 4.6378 4.7429 4.7429 6.5158 6.5158 6.6519 6.6519 7.1669 7.1669 7.3449 7.3449 8.6750 8.6750 9.0154 9.0154 10.1061 10.1061 10.5562 10.5562 11.3545 11.3545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0000 ( 5564 PWs) bands (ev): -19.5809 -19.5809 -19.5751 -19.5751 -6.3610 -6.3610 -6.3478 -6.3478 -4.5139 -4.5139 -4.4945 -4.4945 -4.3057 -4.3057 -4.2197 -4.2197 0.3645 0.3645 0.5371 0.5371 0.8814 0.8814 0.9026 0.9026 0.9934 0.9934 1.1406 1.1406 1.2238 1.2238 1.2426 1.2426 1.2579 1.2579 1.2806 1.2806 1.8314 1.8314 2.0560 2.0560 3.5575 3.5575 4.0497 4.0497 6.5179 6.5179 6.5849 6.5849 6.9441 6.9441 7.5678 7.5678 8.1326 8.1326 9.0449 9.0449 9.9038 9.9038 10.8738 10.8738 11.6361 11.6361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1510 ( 5552 PWs) bands (ev): -19.5795 -19.5795 -19.5766 -19.5766 -6.3572 -6.3572 -6.3506 -6.3506 -4.5059 -4.5059 -4.4952 -4.4952 -4.2906 -4.2906 -4.2469 -4.2469 0.3974 0.3974 0.5093 0.5093 0.8848 0.8848 0.8985 0.8985 0.9947 0.9947 1.1396 1.1396 1.2278 1.2278 1.2384 1.2384 1.2579 1.2579 1.2779 1.2779 1.8812 1.8812 2.0126 2.0126 3.6658 3.6658 3.9143 3.9143 6.4870 6.4870 6.5091 6.5091 7.1980 7.1980 7.5304 7.5304 8.2499 8.2499 8.6615 8.6615 10.2701 10.2701 10.5470 10.5470 11.6099 11.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 5563 PWs) bands (ev): -19.5809 -19.5809 -19.5751 -19.5751 -6.3583 -6.3583 -6.3437 -6.3437 -4.4966 -4.4966 -4.4645 -4.4645 -4.3444 -4.3444 -4.2475 -4.2475 0.3914 0.3914 0.5449 0.5449 0.8813 0.8813 0.8905 0.8905 0.9551 0.9551 1.1710 1.1710 1.2194 1.2194 1.2342 1.2342 1.2546 1.2546 1.2772 1.2772 1.8622 1.8622 1.9692 1.9692 3.8808 3.8808 4.0487 4.0487 5.8955 5.8955 6.5406 6.5406 7.2347 7.2347 7.3004 7.3004 8.4167 8.4167 9.3493 9.3493 10.0907 10.0907 10.3282 10.3282 11.6217 11.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.1510 ( 5565 PWs) bands (ev): -19.5795 -19.5795 -19.5766 -19.5766 -6.3542 -6.3542 -6.3468 -6.3468 -4.4855 -4.4855 -4.4676 -4.4676 -4.3272 -4.3272 -4.2773 -4.2773 0.4033 0.4033 0.5355 0.5355 0.8820 0.8820 0.8895 0.8895 0.9559 0.9559 1.1696 1.1696 1.2208 1.2208 1.2339 1.2339 1.2533 1.2533 1.2753 1.2753 1.8718 1.8718 1.9777 1.9777 3.9282 3.9282 4.0147 4.0147 5.9583 5.9583 6.2540 6.2540 7.3384 7.3384 7.4183 7.4183 8.4914 8.4914 8.8378 8.8378 10.4769 10.4769 11.2526 11.2526 11.5400 11.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5774-0.0000 ( 5545 PWs) bands (ev): -19.5769 -19.5769 -19.5712 -19.5712 -6.3686 -6.3686 -6.3585 -6.3585 -4.5238 -4.5238 -4.4691 -4.4691 -4.3655 -4.3655 -4.2624 -4.2624 0.4333 0.4333 0.6121 0.6121 0.8798 0.8798 0.8983 0.8983 0.9331 0.9331 1.1941 1.1941 1.2232 1.2232 1.2404 1.2404 1.2505 1.2505 1.2799 1.2799 2.0331 2.0331 2.2440 2.2440 3.5426 3.5426 3.6361 3.6361 5.5065 5.5065 6.4306 6.4306 7.2811 7.2811 7.6641 7.6641 8.3280 8.3280 9.0022 9.0022 10.0787 10.0787 10.9904 10.9904 12.1860 12.1868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5774 0.1510 ( 5573 PWs) bands (ev): -19.5755 -19.5755 -19.5726 -19.5726 -6.3656 -6.3656 -6.3605 -6.3605 -4.5091 -4.5091 -4.4806 -4.4806 -4.3438 -4.3438 -4.2915 -4.2915 0.4408 0.4408 0.6092 0.6092 0.8799 0.8799 0.8959 0.8959 0.9350 0.9350 1.1934 1.1934 1.2248 1.2248 1.2369 1.2369 1.2492 1.2492 1.2805 1.2805 2.0666 2.0666 2.2211 2.2211 3.5590 3.5590 3.6153 3.6153 5.6923 5.6923 6.1454 6.1454 7.3738 7.3738 7.5691 7.5691 8.4085 8.4085 8.6857 8.6857 10.8426 10.8426 11.3445 11.3445 12.0622 12.0623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0669 ev ! total energy = -445.23841952 Ry Harris-Foulkes estimate = -445.23841952 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.17415547 Ry hartree contribution = 137.91440268 Ry xc contribution = -147.16847582 Ry ewald contribution = -244.81010807 Ry smearing contrib. (-TS) = -0.00008285 Ry convergence has been achieved in 8 iterations Writing output data file BaZnSi.save init_run : 1.35s CPU 1.41s WALL ( 1 calls) electrons : 32.80s CPU 33.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.65s CPU 27.06s WALL ( 9 calls) sum_band : 4.97s CPU 5.04s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 1.20s CPU 1.23s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 380 calls) cegterg : 24.95s CPU 25.25s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 180 calls) addusdens : 0.87s CPU 0.89s WALL ( 9 calls) Called by *egterg: h_psi : 15.19s CPU 15.42s WALL ( 904 calls) s_psi : 1.48s CPU 1.47s WALL ( 904 calls) g_psi : 0.02s CPU 0.04s WALL ( 704 calls) cdiaghg : 6.43s CPU 6.55s WALL ( 864 calls) cegterg:over : 0.86s CPU 0.90s WALL ( 704 calls) cegterg:upda : 0.86s CPU 0.80s WALL ( 704 calls) cegterg:last : 0.26s CPU 0.24s WALL ( 180 calls) cdiaghg:chol : 0.33s CPU 0.38s WALL ( 864 calls) cdiaghg:inve : 0.29s CPU 0.25s WALL ( 864 calls) cdiaghg:para : 0.44s CPU 0.40s WALL ( 1728 calls) Called by h_psi: h_psi:vloc : 12.18s CPU 12.38s WALL ( 904 calls) h_psi:vnl : 2.94s CPU 2.99s WALL ( 904 calls) add_vuspsi : 1.60s CPU 1.61s WALL ( 904 calls) General routines calbec : 1.82s CPU 1.84s WALL ( 1084 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 13.44s CPU 13.65s WALL ( 145372 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.96s CPU 4.93s WALL ( 145717 calls) PWSCF : 38.12s CPU 39.78s WALL This run was terminated on: 14: 3:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=