Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 0:20 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 43 29 8 2811 1577 234 Max 44 30 9 2822 1592 243 Sum 1555 1069 301 101311 57033 8551 bravais-lattice index = 14 lattice parameter (alat) = 9.0726 a.u. unit-cell volume = 1309.6226 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 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)= 9.072574 celldm(2)= 1.000000 celldm(3)= 2.024995 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 2.024995 ) 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 0.493828 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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) Pb 14.00 207.20000 Pb( 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 ) ( -1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( -1.0124974 ) 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 ) ( -1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( -1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( 1.0124974 ) 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 ) ( -1.0124974 ) 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 ) ( -1.0124974 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1646095), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1646095), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1646095), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1646095), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1646095), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1646095), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1646095), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1646095), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 101311 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 57033 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 398, 86) NL pseudopotentials 0.63 Mb ( 199, 206) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2813) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 398, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.95702, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 8.2 total cpu time spent up to now is 17.4 secs total energy = -692.43225719 Ry Harris-Foulkes estimate = -692.45902985 Ry estimated scf accuracy < 0.05333361 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 3.5 total cpu time spent up to now is 22.2 secs total energy = -692.43741247 Ry Harris-Foulkes estimate = -692.46094442 Ry estimated scf accuracy < 0.04314664 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 2.9 total cpu time spent up to now is 26.4 secs total energy = -692.44872667 Ry Harris-Foulkes estimate = -692.45045731 Ry estimated scf accuracy < 0.00423803 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 4.8 total cpu time spent up to now is 31.3 secs total energy = -692.44968625 Ry Harris-Foulkes estimate = -692.45001101 Ry estimated scf accuracy < 0.00064741 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-07, avg # of iterations = 4.3 total cpu time spent up to now is 36.4 secs total energy = -692.44983164 Ry Harris-Foulkes estimate = -692.44983052 Ry estimated scf accuracy < 0.00000583 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 41.4 secs total energy = -692.44983442 Ry Harris-Foulkes estimate = -692.44983437 Ry estimated scf accuracy < 0.00000042 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 3.1 total cpu time spent up to now is 45.5 secs total energy = -692.44983449 Ry Harris-Foulkes estimate = -692.44983449 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 3.9 total cpu time spent up to now is 50.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7073 PWs) bands (ev): -19.3319 -19.3319 -19.3258 -19.3258 -8.7995 -8.7995 -8.7977 -8.7977 -8.7405 -8.7405 -8.7394 -8.7394 -6.3167 -6.3167 -6.2770 -6.2770 -6.2421 -6.2421 -6.2134 -6.2134 -6.2053 -6.2053 -6.1949 -6.1949 -5.9407 -5.9407 -5.8981 -5.8981 -4.1326 -4.1326 -3.9269 -3.9269 -3.8659 -3.8659 -3.8391 -3.8391 -0.3952 -0.3952 0.2206 0.2206 1.4373 1.4373 1.4517 1.4517 1.5123 1.5123 1.5488 1.5488 1.7462 1.7462 1.7615 1.7615 1.8276 1.8276 1.8444 1.8444 1.8762 1.8762 1.9505 1.9505 5.8693 5.8693 8.0867 8.0867 8.1739 8.1739 8.4875 8.4875 8.5852 8.5852 8.7266 8.7266 9.3714 9.3714 9.4197 9.4197 9.8337 9.8337 10.4321 10.4321 10.4894 10.4894 11.0357 11.0357 11.1044 11.1044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1646 ( 7084 PWs) bands (ev): -19.3304 -19.3304 -19.3273 -19.3273 -8.7991 -8.7991 -8.7981 -8.7981 -8.7402 -8.7402 -8.7397 -8.7397 -6.3103 -6.3103 -6.2930 -6.2930 -6.2233 -6.2233 -6.2114 -6.2114 -6.2074 -6.2074 -6.2023 -6.2023 -5.9305 -5.9305 -5.9091 -5.9091 -4.0866 -4.0866 -3.9842 -3.9842 -3.8592 -3.8592 -3.8458 -3.8458 -0.2422 -0.2422 0.0652 0.0652 1.4408 1.4408 1.4481 1.4481 1.5195 1.5195 1.5374 1.5374 1.7500 1.7500 1.7577 1.7577 1.8318 1.8318 1.8402 1.8402 1.8883 1.8883 1.9234 1.9234 6.2965 6.2965 7.3251 7.3251 8.2361 8.2361 8.5674 8.5674 8.5768 8.5768 8.8352 8.8352 8.9018 8.9018 9.3871 9.3871 10.3277 10.3277 10.6541 10.6541 10.7371 10.7371 11.3047 11.3047 11.4379 11.4379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.4842 0.4842 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 0.1650-0.0000 ( 7105 PWs) bands (ev): -19.3296 -19.3296 -19.3237 -19.3237 -8.7989 -8.7989 -8.7979 -8.7979 -8.7397 -8.7397 -8.7394 -8.7394 -6.3139 -6.3139 -6.2829 -6.2829 -6.2486 -6.2486 -6.2128 -6.2128 -6.2064 -6.2064 -6.1966 -6.1966 -5.9367 -5.9367 -5.9037 -5.9037 -4.1212 -4.1212 -3.9408 -3.9408 -3.8982 -3.8982 -3.8677 -3.8677 -0.2309 -0.2309 0.2397 0.2397 1.4529 1.4529 1.4572 1.4572 1.5186 1.5186 1.5461 1.5461 1.7662 1.7662 1.7715 1.7715 1.8305 1.8305 1.8394 1.8394 1.8872 1.8872 1.9610 1.9610 6.1137 6.1137 6.8017 6.8017 6.9944 6.9944 8.2341 8.2341 8.3219 8.3219 8.9539 8.9539 9.4519 9.4519 9.7905 9.7905 10.2719 10.2719 10.3617 10.3617 11.3159 11.3159 11.3523 11.3523 11.7087 11.7087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0199 0.0199 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 0.1650 0.1646 ( 7096 PWs) bands (ev): -19.3282 -19.3282 -19.3252 -19.3252 -8.7986 -8.7986 -8.7981 -8.7981 -8.7397 -8.7397 -8.7395 -8.7395 -6.3087 -6.3087 -6.2948 -6.2948 -6.2336 -6.2336 -6.2168 -6.2168 -6.2056 -6.2056 -6.2007 -6.2007 -5.9284 -5.9284 -5.9119 -5.9119 -4.0795 -4.0795 -3.9885 -3.9885 -3.8926 -3.8926 -3.8763 -3.8763 -0.1107 -0.1107 0.1247 0.1247 1.4536 1.4536 1.4558 1.4558 1.5245 1.5245 1.5382 1.5382 1.7672 1.7672 1.7698 1.7698 1.8325 1.8325 1.8370 1.8370 1.9001 1.9001 1.9357 1.9357 6.3757 6.3757 6.7749 6.7749 7.0458 7.0458 7.7158 7.7158 8.4038 8.4038 8.6246 8.6246 9.8494 9.8494 9.9526 9.9526 10.4356 10.4356 10.5401 10.5401 11.0385 11.0385 11.3005 11.3005 11.4586 11.4586 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.0000 ( 7127 PWs) bands (ev): -19.3245 -19.3245 -19.3191 -19.3191 -8.7986 -8.7986 -8.7971 -8.7971 -8.7402 -8.7402 -8.7372 -8.7372 -6.3217 -6.3217 -6.2898 -6.2898 -6.2568 -6.2568 -6.2188 -6.2188 -6.2073 -6.2073 -6.1912 -6.1912 -5.9439 -5.9439 -5.9053 -5.9053 -4.0993 -4.0993 -4.0228 -4.0228 -3.9225 -3.9225 -3.9092 -3.9092 0.1481 0.1481 0.3112 0.3112 1.4731 1.4731 1.4764 1.4764 1.5416 1.5416 1.5575 1.5575 1.7996 1.7996 1.8046 1.8046 1.8326 1.8326 1.8403 1.8403 1.9280 1.9280 2.0050 2.0050 5.2460 5.2460 5.5942 5.5942 6.8636 6.8636 7.6702 7.6702 8.1171 8.1171 8.5382 8.5382 9.3058 9.3058 9.4466 9.4466 10.1938 10.1938 11.0751 11.0751 12.0200 12.0201 12.0829 12.0829 12.1642 12.1644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.1646 ( 7120 PWs) bands (ev): -19.3232 -19.3232 -19.3204 -19.3204 -8.7982 -8.7982 -8.7975 -8.7975 -8.7395 -8.7395 -8.7380 -8.7380 -6.3132 -6.3132 -6.2973 -6.2973 -6.2495 -6.2495 -6.2318 -6.2318 -6.2015 -6.2015 -6.1944 -6.1944 -5.9325 -5.9325 -5.9134 -5.9134 -4.0713 -4.0713 -4.0288 -4.0288 -3.9314 -3.9314 -3.9281 -3.9281 0.1944 0.1944 0.2759 0.2759 1.4737 1.4737 1.4754 1.4754 1.5461 1.5461 1.5542 1.5542 1.8008 1.8008 1.8033 1.8033 1.8340 1.8340 1.8378 1.8378 1.9452 1.9452 1.9837 1.9837 5.2974 5.2974 5.4565 5.4565 7.1834 7.1834 7.6319 7.6319 8.0619 8.0619 8.2773 8.2773 9.4267 9.4267 9.4867 9.4867 10.2970 10.2970 10.8890 10.8890 11.6893 11.6893 11.7784 11.7784 11.8151 11.8151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.0000 ( 7126 PWs) bands (ev): -19.3204 -19.3204 -19.3153 -19.3153 -8.7991 -8.7991 -8.7958 -8.7958 -8.7407 -8.7407 -8.7354 -8.7354 -6.3447 -6.3447 -6.2778 -6.2778 -6.2598 -6.2598 -6.2319 -6.2319 -6.2059 -6.2059 -6.1830 -6.1830 -5.9610 -5.9610 -5.8998 -5.8998 -4.0955 -4.0955 -4.0887 -4.0887 -3.9489 -3.9489 -3.9070 -3.9070 0.3191 0.3191 0.5449 0.5449 1.4795 1.4795 1.4884 1.4884 1.5762 1.5762 1.5922 1.5922 1.8179 1.8179 1.8280 1.8280 1.8408 1.8408 1.8486 1.8486 2.0258 2.0258 2.0981 2.0981 4.1683 4.1683 4.7981 4.7981 7.1736 7.1736 7.6696 7.6696 7.9202 7.9202 8.4658 8.4658 8.8828 8.8828 8.9537 8.9537 10.6349 10.6349 11.6622 11.6622 11.7302 11.7302 12.0638 12.0638 12.5194 12.5194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7906 0.7906 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1646 ( 7135 PWs) bands (ev): -19.3191 -19.3191 -19.3166 -19.3166 -8.7983 -8.7983 -8.7966 -8.7966 -8.7394 -8.7394 -8.7367 -8.7367 -6.3283 -6.3283 -6.2940 -6.2940 -6.2558 -6.2558 -6.2438 -6.2438 -6.1991 -6.1991 -6.1882 -6.1882 -5.9418 -5.9418 -5.9118 -5.9118 -4.0845 -4.0845 -4.0807 -4.0807 -3.9508 -3.9508 -3.9288 -3.9288 0.3766 0.3766 0.4896 0.4896 1.4816 1.4816 1.4861 1.4861 1.5804 1.5804 1.5884 1.5884 1.8202 1.8202 1.8253 1.8253 1.8424 1.8424 1.8463 1.8463 2.0445 2.0445 2.0806 2.0806 4.3006 4.3006 4.6096 4.6096 7.3294 7.3294 7.6150 7.6150 8.0829 8.0829 8.3730 8.3730 8.9962 8.9962 9.0952 9.0952 10.2001 10.2001 10.3483 10.3483 12.3372 12.3373 12.5922 12.5923 12.7856 12.7857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 = 0.1429 0.2474-0.0000 ( 7112 PWs) bands (ev): -19.3259 -19.3259 -19.3204 -19.3204 -8.7981 -8.7981 -8.7979 -8.7979 -8.7398 -8.7398 -8.7381 -8.7381 -6.3138 -6.3138 -6.2922 -6.2922 -6.2552 -6.2552 -6.2174 -6.2174 -6.2076 -6.2076 -6.1937 -6.1937 -5.9360 -5.9360 -5.9090 -5.9090 -4.1032 -4.1032 -3.9933 -3.9933 -3.9157 -3.9157 -3.9097 -3.9097 0.0461 0.0461 0.2828 0.2828 1.4666 1.4666 1.4719 1.4719 1.5277 1.5277 1.5592 1.5592 1.7856 1.7856 1.7990 1.7990 1.8339 1.8339 1.8371 1.8371 1.9118 1.9118 1.9892 1.9892 5.7055 5.7055 5.8921 5.8921 6.6637 6.6637 7.6326 7.6326 8.0844 8.0844 8.5200 8.5200 9.6433 9.6433 9.7069 9.7069 10.3683 10.3683 11.0749 11.0749 11.6972 11.6972 11.7612 11.7612 11.7978 11.7985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474 0.1646 ( 7113 PWs) bands (ev): -19.3245 -19.3245 -19.3218 -19.3218 -8.7981 -8.7981 -8.7979 -8.7979 -8.7394 -8.7394 -8.7385 -8.7385 -6.3088 -6.3088 -6.2984 -6.2984 -6.2484 -6.2484 -6.2259 -6.2259 -6.2025 -6.2025 -6.1963 -6.1963 -5.9320 -5.9320 -5.9116 -5.9116 -4.0699 -4.0699 -4.0085 -4.0085 -3.9296 -3.9296 -3.9202 -3.9202 0.1105 0.1105 0.2294 0.2294 1.4677 1.4677 1.4704 1.4704 1.5295 1.5295 1.5576 1.5576 1.7861 1.7861 1.7983 1.7983 1.8335 1.8335 1.8362 1.8362 1.9269 1.9269 1.9671 1.9671 5.6955 5.6955 5.8498 5.8498 6.9395 6.9395 7.4710 7.4710 8.0332 8.0332 8.3396 8.3396 9.7397 9.7397 10.1425 10.1425 10.4601 10.4601 10.6716 10.6716 11.0827 11.0827 11.3270 11.3270 12.1860 12.1861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.0000 ( 7113 PWs) bands (ev): -19.3213 -19.3213 -19.3162 -19.3162 -8.7985 -8.7985 -8.7966 -8.7966 -8.7400 -8.7400 -8.7365 -8.7365 -6.3319 -6.3319 -6.2857 -6.2857 -6.2592 -6.2592 -6.2353 -6.2353 -6.2040 -6.2040 -6.1872 -6.1872 -5.9465 -5.9465 -5.9063 -5.9063 -4.0850 -4.0850 -4.0643 -4.0643 -3.9556 -3.9556 -3.9213 -3.9213 0.3364 0.3364 0.4363 0.4363 1.4765 1.4765 1.4846 1.4846 1.5338 1.5338 1.6218 1.6218 1.8082 1.8082 1.8246 1.8246 1.8348 1.8348 1.8492 1.8492 1.9795 1.9795 2.0668 2.0668 4.6207 4.6207 4.9342 4.9342 6.9371 6.9371 7.4646 7.4646 7.6311 7.6311 8.3013 8.3013 9.1814 9.1814 9.9190 9.9190 10.7598 10.7598 10.9972 10.9972 11.4633 11.4633 12.1811 12.1811 12.5983 12.5983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.1646 ( 7142 PWs) bands (ev): -19.3200 -19.3200 -19.3175 -19.3175 -8.7980 -8.7980 -8.7971 -8.7971 -8.7392 -8.7392 -8.7373 -8.7373 -6.3212 -6.3212 -6.2971 -6.2971 -6.2627 -6.2627 -6.2348 -6.2348 -6.1985 -6.1985 -6.1901 -6.1901 -5.9453 -5.9453 -5.9052 -5.9052 -4.0673 -4.0673 -4.0566 -4.0566 -3.9624 -3.9624 -3.9445 -3.9445 0.3595 0.3595 0.4189 0.4189 1.4766 1.4766 1.4844 1.4844 1.5342 1.5342 1.6222 1.6222 1.8084 1.8084 1.8244 1.8244 1.8346 1.8346 1.8480 1.8480 1.9893 1.9893 2.0599 2.0599 4.6712 4.6712 4.8714 4.8714 6.9159 6.9159 7.3322 7.3322 7.9472 7.9472 8.2445 8.2445 9.2318 9.2318 9.6611 9.6611 10.7247 10.7247 10.9511 10.9511 11.6968 11.6968 12.0191 12.0191 12.5306 12.5306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5774-0.0000 ( 7136 PWs) bands (ev): -19.3192 -19.3192 -19.3143 -19.3143 -8.7987 -8.7987 -8.7960 -8.7960 -8.7401 -8.7401 -8.7357 -8.7357 -6.3432 -6.3432 -6.2751 -6.2751 -6.2608 -6.2608 -6.2481 -6.2481 -6.2021 -6.2021 -6.1842 -6.1842 -5.9542 -5.9542 -5.9029 -5.9029 -4.0969 -4.0969 -4.0794 -4.0794 -3.9690 -3.9690 -3.9231 -3.9231 0.3869 0.3869 0.5955 0.5955 1.4763 1.4763 1.4913 1.4913 1.5393 1.5393 1.6617 1.6617 1.8163 1.8163 1.8317 1.8317 1.8373 1.8373 1.8600 1.8600 2.0392 2.0392 2.1573 2.1573 4.0933 4.0933 4.5514 4.5514 6.7702 6.7702 7.3031 7.3031 7.9386 7.9386 8.3171 8.3171 8.9657 8.9657 9.8586 9.8586 10.6397 10.6397 11.1152 11.1152 12.1750 12.1751 12.2565 12.2565 12.7925 12.7925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 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 = 0.1429 0.5774 0.1646 ( 7144 PWs) bands (ev): -19.3180 -19.3180 -19.3155 -19.3155 -8.7980 -8.7980 -8.7967 -8.7967 -8.7391 -8.7391 -8.7368 -8.7368 -6.3301 -6.3301 -6.2955 -6.2955 -6.2675 -6.2675 -6.2378 -6.2378 -6.1967 -6.1967 -6.1873 -6.1873 -5.9527 -5.9527 -5.9019 -5.9019 -4.0835 -4.0835 -4.0721 -4.0721 -3.9715 -3.9715 -3.9458 -3.9458 0.4353 0.4353 0.5488 0.5488 1.4770 1.4770 1.4902 1.4902 1.5399 1.5399 1.6610 1.6610 1.8170 1.8170 1.8303 1.8303 1.8375 1.8375 1.8594 1.8594 2.0457 2.0457 2.1496 2.1496 4.1949 4.1949 4.4500 4.4500 6.7847 6.7847 7.2510 7.2510 8.1444 8.1444 8.3034 8.3034 9.0238 9.0238 9.4052 9.4052 10.7705 10.7705 10.9637 10.9637 12.0688 12.0689 12.4915 12.4916 12.7781 12.7782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7138 PWs) bands (ev): -19.3187 -19.3187 -19.3138 -19.3138 -8.7977 -8.7977 -8.7967 -8.7967 -8.7389 -8.7389 -8.7368 -8.7368 -6.3349 -6.3349 -6.2788 -6.2788 -6.2616 -6.2616 -6.2602 -6.2602 -6.1976 -6.1976 -6.1880 -6.1880 -5.9430 -5.9430 -5.9085 -5.9085 -4.0888 -4.0888 -4.0587 -4.0587 -3.9949 -3.9949 -3.9425 -3.9425 0.4658 0.4658 0.5712 0.5712 1.4739 1.4739 1.4877 1.4877 1.5230 1.5230 1.7027 1.7027 1.8119 1.8119 1.8308 1.8308 1.8350 1.8350 1.8691 1.8691 2.0264 2.0264 2.1767 2.1767 4.2441 4.2441 4.4664 4.4664 6.1391 6.1391 7.2385 7.2385 8.0931 8.0931 8.2063 8.2063 9.2894 9.2894 9.9706 9.9706 10.9208 10.9208 11.1793 11.1793 11.7409 11.7409 12.4681 12.4682 12.6687 12.6687 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949 0.1646 ( 7137 PWs) bands (ev): -19.3175 -19.3175 -19.3151 -19.3151 -8.7975 -8.7975 -8.7970 -8.7970 -8.7386 -8.7386 -8.7371 -8.7371 -6.3286 -6.3286 -6.2993 -6.2993 -6.2734 -6.2734 -6.2341 -6.2341 -6.1933 -6.1933 -6.1885 -6.1885 -5.9600 -5.9600 -5.8942 -5.8942 -4.0706 -4.0706 -4.0476 -4.0476 -4.0028 -4.0028 -3.9681 -3.9681 0.4777 0.4777 0.5628 0.5628 1.4736 1.4736 1.4875 1.4875 1.5232 1.5232 1.7024 1.7024 1.8117 1.8117 1.8301 1.8301 1.8354 1.8354 1.8689 1.8689 2.0271 2.0271 2.1784 2.1784 4.2510 4.2510 4.4699 4.4699 6.2693 6.2693 7.0077 7.0077 8.1878 8.1878 8.2499 8.2499 9.1969 9.1969 9.4675 9.4675 11.4051 11.4051 11.9590 11.9590 12.0766 12.0766 12.3788 12.3788 12.6223 12.6223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 8.9009 ev ! total energy = -692.44983450 Ry Harris-Foulkes estimate = -692.44983450 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -300.66173079 Ry hartree contribution = 207.36588486 Ry xc contribution = -199.60532944 Ry ewald contribution = -399.54857574 Ry smearing contrib. (-TS) = -0.00008339 Ry convergence has been achieved in 8 iterations Writing output data file BaZnPb.save init_run : 1.55s CPU 1.74s WALL ( 1 calls) electrons : 45.26s CPU 45.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.16s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.12s CPU 38.58s WALL ( 9 calls) sum_band : 5.84s CPU 5.90s 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 : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.30s CPU 1.35s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 304 calls) cegterg : 36.34s CPU 36.76s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.01s WALL ( 144 calls) addusdens : 1.01s CPU 1.02s WALL ( 9 calls) Called by *egterg: h_psi : 20.16s CPU 20.44s WALL ( 814 calls) s_psi : 1.91s CPU 1.82s WALL ( 814 calls) g_psi : 0.06s CPU 0.05s WALL ( 654 calls) cdiaghg : 10.80s CPU 10.76s WALL ( 782 calls) cegterg:over : 1.64s CPU 1.63s WALL ( 654 calls) cegterg:upda : 1.16s CPU 1.41s WALL ( 654 calls) cegterg:last : 0.41s CPU 0.42s WALL ( 144 calls) cdiaghg:chol : 0.53s CPU 0.63s WALL ( 782 calls) cdiaghg:inve : 0.47s CPU 0.45s WALL ( 782 calls) cdiaghg:para : 0.75s CPU 0.82s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 16.41s CPU 16.75s WALL ( 814 calls) h_psi:vnl : 3.67s CPU 3.60s WALL ( 814 calls) add_vuspsi : 1.83s CPU 1.98s WALL ( 814 calls) General routines calbec : 2.40s CPU 2.17s WALL ( 958 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 18.20s CPU 18.50s WALL ( 164588 calls) interpolate : 0.06s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.86s CPU 6.07s WALL ( 164933 calls) PWSCF : 51.16s CPU 53.22s WALL This run was terminated on: 14: 1:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=