Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:56 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 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 70 41 11 2434 1069 163 Max 71 42 12 2439 1091 166 Sum 2527 1483 421 87695 38901 5913 bravais-lattice index = 14 lattice parameter (alat) = 10.6373 a.u. unit-cell volume = 890.8919 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.637268 celldm(2)= 1.000000 celldm(3)= 0.854681 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 0.854681 ) 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 1.170027 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 3 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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 ) ( 0.4273406 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2340054), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4680108), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2340054), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4680108), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2340054), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4680108), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2340054), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4680108), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2340054), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4680108), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 87695 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 38901 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 288, 92) NL pseudopotentials 0.49 Mb ( 144, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.01 Mb ( 1117) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 288, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.62 Mb ( 222, 2, 92) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.96541, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 62.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 9.1 secs total energy = -519.11921382 Ry Harris-Foulkes estimate = -521.89262235 Ry estimated scf accuracy < 3.50192984 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.9 total cpu time spent up to now is 14.2 secs total energy = -518.87966238 Ry Harris-Foulkes estimate = -526.89882865 Ry estimated scf accuracy < 25.27507142 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.6 secs total energy = -521.45190156 Ry Harris-Foulkes estimate = -521.59381300 Ry estimated scf accuracy < 0.30372716 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 4.1 total cpu time spent up to now is 22.9 secs total energy = -521.50378351 Ry Harris-Foulkes estimate = -521.53818237 Ry estimated scf accuracy < 0.11112027 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.8 total cpu time spent up to now is 26.3 secs total energy = -521.52664864 Ry Harris-Foulkes estimate = -521.53278204 Ry estimated scf accuracy < 0.03251925 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.28E-05, avg # of iterations = 6.3 total cpu time spent up to now is 30.4 secs total energy = -521.53020559 Ry Harris-Foulkes estimate = -521.53034763 Ry estimated scf accuracy < 0.00072513 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-07, avg # of iterations = 6.6 total cpu time spent up to now is 37.7 secs total energy = -521.53104358 Ry Harris-Foulkes estimate = -521.53116375 Ry estimated scf accuracy < 0.00110617 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-07, avg # of iterations = 1.1 total cpu time spent up to now is 40.5 secs total energy = -521.53076576 Ry Harris-Foulkes estimate = -521.53105141 Ry estimated scf accuracy < 0.00065544 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-07, avg # of iterations = 4.1 total cpu time spent up to now is 44.8 secs total energy = -521.53092230 Ry Harris-Foulkes estimate = -521.53098671 Ry estimated scf accuracy < 0.00020255 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 1.9 total cpu time spent up to now is 47.9 secs total energy = -521.53093357 Ry Harris-Foulkes estimate = -521.53094001 Ry estimated scf accuracy < 0.00001397 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.2 total cpu time spent up to now is 52.6 secs total energy = -521.53094834 Ry Harris-Foulkes estimate = -521.53095250 Ry estimated scf accuracy < 0.00001384 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -521.53094794 Ry Harris-Foulkes estimate = -521.53094899 Ry estimated scf accuracy < 0.00000243 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59.6 secs total energy = -521.53094950 Ry Harris-Foulkes estimate = -521.53094948 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 62.4 secs total energy = -521.53094938 Ry Harris-Foulkes estimate = -521.53094951 Ry estimated scf accuracy < 0.00000071 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 65.1 secs total energy = -521.53094926 Ry Harris-Foulkes estimate = -521.53094939 Ry estimated scf accuracy < 0.00000039 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 68.4 secs total energy = -521.53094928 Ry Harris-Foulkes estimate = -521.53094929 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-11, avg # of iterations = 3.2 total cpu time spent up to now is 72.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4861 PWs) bands (ev): -16.5125 -16.5125 -16.3176 -16.3176 -9.4677 -9.4677 -8.2634 -8.2634 -7.9311 -7.9311 -7.9131 -7.9131 -7.8104 -7.8104 -7.8078 -7.8078 -3.3916 -3.3916 -2.8899 -2.8899 -1.6172 -1.6172 -1.5714 -1.5714 -0.9065 -0.9065 -0.8385 -0.8385 2.7008 2.7008 3.8494 3.8494 4.2503 4.2503 4.3610 4.3610 4.4258 4.4258 4.4279 4.4279 4.5902 4.5902 5.6164 5.6164 5.6451 5.6451 5.7478 5.7478 5.8112 5.8112 6.5235 6.5235 6.5885 6.5885 6.9093 6.9093 6.9985 6.9985 7.0710 7.0710 7.8960 7.8960 7.9897 7.9897 8.2803 8.2803 8.3199 8.3199 8.4090 8.4090 8.7596 8.7596 9.1344 9.1344 9.1699 9.1699 10.4526 10.4526 10.4913 10.4913 11.2313 11.2313 11.2678 11.2678 14.8884 14.8884 14.9440 14.9440 15.1311 15.1311 15.2356 15.2356 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2340 ( 4850 PWs) bands (ev): -16.4902 -16.4902 -16.3323 -16.3323 -9.3817 -9.3817 -8.4207 -8.4207 -7.9123 -7.9123 -7.8969 -7.8969 -7.8140 -7.8140 -7.8114 -7.8114 -3.3506 -3.3506 -2.9580 -2.9580 -1.5807 -1.5807 -1.4913 -1.4913 -1.0133 -1.0133 -0.9483 -0.9483 2.9737 2.9737 3.9275 3.9275 4.2961 4.2961 4.3988 4.3988 4.4629 4.4629 4.4673 4.4673 4.5995 4.5995 5.1401 5.1401 5.1655 5.1655 5.9062 5.9062 5.9695 5.9695 6.5463 6.5463 6.5768 6.5768 6.6370 6.6370 7.5108 7.5108 7.5379 7.5379 7.9166 7.9166 7.9720 7.9720 8.2978 8.2978 8.3557 8.3557 8.4387 8.4387 8.6700 8.6700 9.0633 9.0633 9.0984 9.0984 10.6049 10.6049 10.6258 10.6258 11.0570 11.0570 11.0892 11.0892 14.4483 14.4483 14.4810 14.4810 15.3587 15.3588 15.4232 15.4250 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.4680 ( 4862 PWs) bands (ev): -16.4353 -16.4353 -16.3748 -16.3748 -9.1356 -9.1356 -8.7763 -8.7763 -7.8698 -7.8698 -7.8604 -7.8604 -7.8318 -7.8318 -7.8274 -7.8274 -3.2495 -3.2495 -3.1069 -3.1069 -1.4586 -1.4586 -1.3335 -1.3335 -1.2464 -1.2464 -1.1550 -1.1550 3.5945 3.5945 4.1400 4.1400 4.4479 4.4479 4.4809 4.4809 4.5122 4.5122 4.5244 4.5244 4.6228 4.6228 4.9544 4.9544 5.0456 5.0456 5.2405 5.2405 5.3377 5.3377 5.6011 5.6011 7.3997 7.3997 7.4338 7.4338 7.7800 7.7800 7.8208 7.8208 8.1095 8.1095 8.1768 8.1768 8.2946 8.2946 8.4430 8.4430 8.5702 8.5702 8.6283 8.6283 8.8642 8.8642 8.9011 8.9011 10.6888 10.6888 10.6938 10.6938 10.7491 10.7491 10.7710 10.7710 14.3829 14.3829 14.4054 14.4054 14.9701 14.9701 14.9802 14.9802 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4854 PWs) bands (ev): -16.4915 -16.4915 -16.3300 -16.3300 -9.5251 -9.5251 -8.2562 -8.2562 -7.9590 -7.9590 -7.9421 -7.9421 -7.8333 -7.8333 -7.7990 -7.7990 -3.2763 -3.2763 -2.8824 -2.8824 -1.4834 -1.4834 -1.3975 -1.3975 -0.8776 -0.8776 -0.8564 -0.8564 2.8597 2.8597 3.6813 3.6813 4.0330 4.0330 4.2393 4.2393 4.4244 4.4244 4.4601 4.4601 4.8012 4.8012 5.5830 5.5830 5.6513 5.6513 5.7281 5.7281 5.7669 5.7669 6.2941 6.2941 6.5361 6.5361 6.9609 6.9609 7.0029 7.0029 7.0986 7.0986 7.7438 7.7438 7.9749 7.9749 8.0571 8.0571 8.2655 8.2655 8.2908 8.2908 8.6760 8.6760 8.9485 8.9485 9.1211 9.1211 10.5432 10.5432 10.5959 10.5959 10.9720 10.9720 11.2349 11.2349 14.9195 14.9195 15.1105 15.1105 15.4825 15.4825 15.5806 15.5806 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 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 0.0000 0.0000 k = 0.0000 0.2309 0.2340 ( 4861 PWs) bands (ev): -16.4723 -16.4723 -16.3414 -16.3414 -9.4285 -9.4285 -8.4127 -8.4127 -7.9411 -7.9411 -7.9325 -7.9325 -7.8477 -7.8477 -7.8071 -7.8071 -3.2427 -3.2427 -2.9346 -2.9346 -1.4478 -1.4478 -1.3414 -1.3414 -1.0161 -1.0161 -0.8754 -0.8754 3.0795 3.0795 3.8136 3.8136 4.2159 4.2159 4.3130 4.3130 4.4465 4.4465 4.4811 4.4811 4.6954 4.6954 5.0771 5.0771 5.1036 5.1036 5.7901 5.7901 5.9233 5.9233 6.4854 6.4854 6.5334 6.5334 6.6764 6.6764 7.4500 7.4500 7.5119 7.5119 7.8305 7.8305 7.8446 7.8446 8.2617 8.2617 8.2930 8.2930 8.3154 8.3154 8.5846 8.5846 8.8857 8.8857 9.0532 9.0532 10.5830 10.5830 10.6611 10.6611 10.8826 10.8826 11.0506 11.0506 14.6990 14.6990 14.7768 14.7768 15.5500 15.5501 15.8149 15.8152 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 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 0.0000 0.0000 k = 0.0000 0.2309 0.4680 ( 4861 PWs) bands (ev): -16.4256 -16.4256 -16.3755 -16.3755 -9.1577 -9.1577 -8.7761 -8.7761 -7.9171 -7.9171 -7.8861 -7.8861 -7.8809 -7.8809 -7.8357 -7.8357 -3.1608 -3.1608 -3.0488 -3.0488 -1.3586 -1.3586 -1.2120 -1.2120 -1.1982 -1.1982 -1.0263 -1.0263 3.6346 3.6346 4.2214 4.2214 4.3954 4.3954 4.4493 4.4493 4.4720 4.4720 4.5341 4.5341 4.6178 4.6178 4.8341 4.8341 4.9315 4.9315 5.1130 5.1130 5.2498 5.2498 5.6762 5.6762 7.2797 7.2797 7.3942 7.3942 7.7026 7.7026 7.7708 7.7708 8.0361 8.0361 8.1310 8.1310 8.2820 8.2820 8.2966 8.2966 8.4327 8.4327 8.5564 8.5564 8.7026 8.7026 8.8537 8.8537 10.5845 10.5845 10.6863 10.6863 10.7096 10.7096 10.7541 10.7541 14.7108 14.7108 14.7414 14.7414 15.1830 15.1830 15.3078 15.3078 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 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4842 PWs) bands (ev): -16.4458 -16.4458 -16.3618 -16.3618 -9.6175 -9.6175 -8.2390 -8.2390 -8.0042 -8.0042 -7.9548 -7.9548 -7.8969 -7.8969 -7.7929 -7.7929 -3.0670 -3.0670 -2.9026 -2.9026 -1.2716 -1.2716 -0.9980 -0.9980 -0.9505 -0.9505 -0.8188 -0.8188 3.1305 3.1305 3.4313 3.4313 3.7000 3.7000 4.0734 4.0734 4.4533 4.4533 4.5186 4.5186 5.0329 5.0329 5.3401 5.3401 5.5090 5.5090 5.6907 5.6907 5.8924 5.8924 6.0795 6.0795 6.4288 6.4288 7.0068 7.0068 7.0177 7.0177 7.1623 7.1623 7.4993 7.4993 7.6022 7.6022 7.9733 7.9733 8.2381 8.2381 8.2535 8.2535 8.4631 8.4631 8.6713 8.6713 9.0745 9.0745 10.5659 10.5659 10.6777 10.6777 10.7538 10.7538 11.2207 11.2207 14.9331 14.9331 15.6125 15.6125 15.8409 15.8409 15.9292 15.9292 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 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 0.0000 0.0000 k = 0.0000 0.4619 0.2340 ( 4841 PWs) bands (ev): -16.4338 -16.4338 -16.3657 -16.3657 -9.5049 -9.5049 -8.3943 -8.3943 -7.9781 -7.9781 -7.9711 -7.9711 -7.9232 -7.9232 -7.8063 -7.8063 -3.0528 -3.0528 -2.9202 -2.9202 -1.2634 -1.2634 -1.0241 -1.0241 -0.9667 -0.9667 -0.8094 -0.8094 3.2836 3.2836 3.7090 3.7090 3.9125 3.9125 4.1672 4.1672 4.4051 4.4051 4.4878 4.4878 4.8510 4.8510 4.9655 4.9655 5.0294 5.0294 5.6443 5.6443 5.8581 5.8581 6.3281 6.3281 6.4804 6.4804 6.7551 6.7551 7.3452 7.3452 7.3864 7.3864 7.5737 7.5737 7.7820 7.7820 8.2033 8.2033 8.2378 8.2378 8.2881 8.2881 8.3687 8.3687 8.6146 8.6146 9.0101 9.0101 10.5490 10.5490 10.6372 10.6372 10.7332 10.7332 11.0221 11.0221 15.0655 15.0655 15.5148 15.5148 15.8311 15.8311 16.1712 16.1712 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 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 0.0000 0.0000 k = 0.0000 0.4619 0.4680 ( 4851 PWs) bands (ev): -16.4062 -16.4062 -16.3802 -16.3802 -9.1946 -9.1946 -8.7738 -8.7738 -7.9899 -7.9899 -7.9722 -7.9722 -7.9138 -7.9138 -7.8484 -7.8484 -3.0152 -3.0152 -2.9645 -2.9645 -1.2241 -1.2241 -1.1375 -1.1375 -0.9058 -0.9058 -0.8390 -0.8390 3.7188 3.7188 4.2554 4.2554 4.2917 4.2917 4.3763 4.3763 4.4471 4.4471 4.5073 4.5073 4.5622 4.5622 4.6601 4.6601 4.7864 4.7864 4.9863 4.9863 5.1357 5.1357 5.7596 5.7596 7.0374 7.0374 7.3437 7.3437 7.5431 7.5431 7.6088 7.6088 7.9671 7.9671 8.0046 8.0046 8.0899 8.0899 8.2636 8.2636 8.3815 8.3815 8.4592 8.4592 8.4871 8.4871 8.8040 8.8040 10.3953 10.3953 10.5901 10.5901 10.7198 10.7198 10.7395 10.7395 15.3138 15.3138 15.5018 15.5018 15.6708 15.6708 15.7843 15.7843 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 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4836 PWs) bands (ev): -16.4570 -16.4570 -16.3532 -16.3532 -9.5999 -9.5999 -8.2412 -8.2412 -8.0030 -8.0030 -7.9760 -7.9760 -7.8427 -7.8427 -7.8060 -7.8060 -3.1179 -3.1179 -2.8860 -2.8860 -1.3220 -1.3220 -1.0973 -1.0973 -0.9128 -0.9128 -0.8263 -0.8263 3.0812 3.0812 3.4712 3.4712 3.7927 3.7927 4.0492 4.0492 4.4499 4.4499 4.5004 4.5004 4.9949 4.9949 5.5235 5.5235 5.5834 5.5834 5.6087 5.6087 5.8198 5.8198 6.0951 6.0951 6.5095 6.5095 6.9894 6.9894 7.0087 7.0087 7.1078 7.1078 7.6069 7.6069 7.7338 7.7338 7.9742 7.9742 8.1184 8.1184 8.2477 8.2477 8.5013 8.5013 8.7871 8.7871 9.0218 9.0218 10.6521 10.6521 10.7183 10.7183 10.7452 10.7452 11.1288 11.1288 14.9006 14.9006 15.5044 15.5044 15.9187 15.9187 15.9298 15.9298 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 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 0.0000 0.0000 k = 0.2000 0.3464 0.2340 ( 4844 PWs) bands (ev): -16.4431 -16.4431 -16.3591 -16.3591 -9.4896 -9.4896 -8.3956 -8.3956 -8.0008 -8.0008 -7.9847 -7.9847 -7.8527 -7.8527 -7.8146 -7.8146 -3.0961 -3.0961 -2.9134 -2.9134 -1.2972 -1.2972 -1.0749 -1.0749 -0.9972 -0.9972 -0.8240 -0.8240 3.2460 3.2460 3.7063 3.7063 4.0268 4.0268 4.1500 4.1500 4.4381 4.4381 4.4845 4.4845 4.8331 4.8331 5.0066 5.0066 5.0368 5.0368 5.6175 5.6175 5.8923 5.8923 6.3956 6.3956 6.4744 6.4744 6.7195 6.7195 7.3612 7.3612 7.5153 7.5153 7.6382 7.6382 7.7363 7.7363 8.1445 8.1445 8.2451 8.2451 8.2614 8.2614 8.4269 8.4269 8.7332 8.7332 8.9571 8.9571 10.5710 10.5710 10.6162 10.6162 10.8124 10.8124 10.9788 10.9788 14.9377 14.9377 15.3369 15.3369 15.8744 15.8744 16.1918 16.1918 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 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 0.0000 0.0000 k = 0.2000 0.3464 0.4680 ( 4850 PWs) bands (ev): -16.4107 -16.4107 -16.3785 -16.3785 -9.1856 -9.1856 -8.7716 -8.7716 -8.0018 -8.0018 -7.9983 -7.9983 -7.8554 -7.8554 -7.8347 -7.8347 -3.0439 -3.0439 -2.9760 -2.9760 -1.2376 -1.2376 -1.1328 -1.1328 -0.9934 -0.9934 -0.8903 -0.8903 3.7085 3.7085 4.2888 4.2888 4.3252 4.3252 4.3694 4.3694 4.4553 4.4553 4.4827 4.4827 4.6040 4.6040 4.7077 4.7077 4.8020 4.8020 4.9731 4.9731 5.1780 5.1780 5.7345 5.7345 7.1275 7.1275 7.3134 7.3134 7.5804 7.5804 7.7496 7.7496 7.8577 7.8577 8.0758 8.0758 8.0988 8.0988 8.2697 8.2697 8.3675 8.3675 8.4358 8.4358 8.5817 8.5817 8.7605 8.7605 10.4827 10.4827 10.6271 10.6271 10.6766 10.6766 10.7197 10.7197 15.1368 15.1368 15.3319 15.3319 15.5986 15.5986 15.6571 15.6571 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 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4840 PWs) bands (ev): -16.4208 -16.4208 -16.3823 -16.3823 -9.6461 -9.6461 -8.2173 -8.2173 -8.0467 -8.0467 -8.0040 -8.0040 -7.8494 -7.8494 -7.7977 -7.7977 -2.9880 -2.9880 -2.9229 -2.9229 -1.1687 -1.1687 -1.0128 -1.0128 -0.8587 -0.8587 -0.8093 -0.8093 3.2264 3.2264 3.3428 3.3428 3.6592 3.6592 3.8834 3.8834 4.4704 4.4704 4.5164 4.5164 5.2333 5.2333 5.2606 5.2606 5.5314 5.5314 5.6119 5.6119 5.8414 5.8414 6.1381 6.1381 6.3780 6.3780 7.0117 7.0117 7.0291 7.0291 7.2246 7.2246 7.4036 7.4036 7.5876 7.5876 7.9477 7.9477 7.9851 7.9851 8.2349 8.2349 8.4105 8.4105 8.7091 8.7091 8.9452 8.9452 10.6456 10.6456 10.7268 10.7268 10.7783 10.7783 11.0375 11.0375 14.8753 14.8753 15.9873 15.9873 16.0981 16.0981 16.1313 16.1313 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.2340 ( 4830 PWs) bands (ev): -16.4131 -16.4131 -16.3819 -16.3819 -9.5273 -9.5273 -8.3749 -8.3749 -8.0529 -8.0529 -8.0254 -8.0254 -7.8542 -7.8542 -7.8048 -7.8048 -2.9801 -2.9801 -2.9271 -2.9271 -1.1641 -1.1641 -1.0263 -1.0263 -0.8730 -0.8730 -0.8134 -0.8134 3.3702 3.3702 3.7016 3.7016 3.8285 3.8285 4.0196 4.0196 4.4288 4.4288 4.4863 4.4863 4.8961 4.8961 4.9548 4.9548 5.0337 5.0337 5.6168 5.6168 5.7658 5.7658 6.3468 6.3468 6.4422 6.4422 6.7343 6.7343 7.3753 7.3753 7.4165 7.4165 7.6126 7.6126 7.6499 7.6499 8.0115 8.0115 8.1979 8.1979 8.2551 8.2551 8.3684 8.3684 8.6580 8.6580 8.8859 8.8859 10.5490 10.5490 10.5731 10.5731 10.8116 10.8116 10.9457 10.9457 15.0732 15.0732 15.8890 15.8891 15.9916 15.9916 16.3279 16.3279 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.4680 ( 4844 PWs) bands (ev): -16.3969 -16.3969 -16.3850 -16.3850 -9.2017 -9.2017 -8.7640 -8.7640 -8.0704 -8.0704 -8.0594 -8.0594 -7.8458 -7.8458 -7.8226 -7.8226 -2.9641 -2.9641 -2.9380 -2.9380 -1.1492 -1.1492 -1.0732 -1.0732 -0.8609 -0.8609 -0.8297 -0.8297 3.7828 3.7828 4.2316 4.2316 4.2556 4.2556 4.3735 4.3735 4.4186 4.4186 4.4449 4.4449 4.6011 4.6011 4.6719 4.6719 4.7228 4.7228 4.9729 4.9729 5.0809 5.0809 5.7630 5.7630 7.0484 7.0484 7.2350 7.2350 7.5802 7.5802 7.6161 7.6161 7.8260 7.8260 7.9643 7.9643 8.0089 8.0089 8.1890 8.1890 8.3903 8.3903 8.4015 8.4015 8.5305 8.5305 8.6968 8.6968 10.4333 10.4333 10.6026 10.6026 10.6334 10.6334 10.6939 10.6939 15.4267 15.4267 15.8329 15.8329 15.8628 15.8628 15.9183 15.9183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 9.6734 ev ! total energy = -521.53094930 Ry Harris-Foulkes estimate = -521.53094931 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.20051520 Ry hartree contribution = 156.23312978 Ry xc contribution = -168.83777986 Ry ewald contribution = -326.72578402 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file BaNiO3.save init_run : 1.45s CPU 1.55s WALL ( 1 calls) electrons : 67.89s CPU 68.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.09s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 56.56s CPU 57.32s WALL ( 17 calls) sum_band : 9.39s CPU 9.48s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.09s WALL ( 18 calls) newd : 1.79s CPU 1.83s WALL ( 18 calls) mix_rho : 0.06s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 525 calls) cegterg : 54.59s CPU 55.24s WALL ( 255 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.42s WALL ( 255 calls) addusdens : 1.26s CPU 1.27s WALL ( 17 calls) Called by *egterg: h_psi : 32.10s CPU 32.48s WALL ( 1129 calls) s_psi : 2.62s CPU 2.61s WALL ( 1129 calls) g_psi : 0.04s CPU 0.07s WALL ( 859 calls) cdiaghg : 15.01s CPU 15.29s WALL ( 1114 calls) cegterg:over : 2.00s CPU 2.03s WALL ( 859 calls) cegterg:upda : 1.60s CPU 1.55s WALL ( 859 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 257 calls) cdiaghg:chol : 0.88s CPU 0.92s WALL ( 1114 calls) cdiaghg:inve : 0.54s CPU 0.67s WALL ( 1114 calls) cdiaghg:para : 1.20s CPU 1.15s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 26.43s CPU 26.81s WALL ( 1129 calls) h_psi:vnl : 5.60s CPU 5.58s WALL ( 1129 calls) add_vuspsi : 3.00s CPU 2.97s WALL ( 1129 calls) General routines calbec : 3.57s CPU 3.60s WALL ( 1384 calls) fft : 0.21s CPU 0.21s WALL ( 542 calls) ffts : 0.02s CPU 0.03s WALL ( 140 calls) fftw : 29.34s CPU 29.65s WALL ( 292200 calls) interpolate : 0.08s CPU 0.08s WALL ( 140 calls) Parallel routines fft_scatter : 9.62s CPU 9.92s WALL ( 292882 calls) PWSCF : 1m12.72s CPU 1m14.93s WALL This run was terminated on: 14:11:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=