Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:10 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 28 20 5 1598 952 145 Max 29 21 6 1609 975 154 Sum 1027 745 211 57763 34667 5445 bravais-lattice index = 14 lattice parameter (alat) = 7.9388 a.u. unit-cell volume = 942.4256 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.938796 celldm(2)= 1.000000 celldm(3)= 2.174967 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 2.174967 ) 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 0.459777 ) 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 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) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 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 0.1532591), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1532591), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1532591), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1532591), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1532591), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1532591), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1532591), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1532591), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1532591), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1532591), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1532591), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1532591), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1532591), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1532591), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1532591), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 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 = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 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 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 57763 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 34667 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 254, 60) NL pseudopotentials 0.33 Mb ( 127, 172) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1602) G-vector shells 0.01 Mb ( 796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 254, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.31 Mb ( 172, 2, 60) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 49.96517, renormalised to 50.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 7.0 secs total energy = -423.01491056 Ry Harris-Foulkes estimate = -427.89038764 Ry estimated scf accuracy < 5.60013172 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 13.3 secs total energy = -405.60460529 Ry Harris-Foulkes estimate = -472.25127748 Ry estimated scf accuracy < 578.18286504 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 total cpu time spent up to now is 20.7 secs total energy = -427.10516091 Ry Harris-Foulkes estimate = -427.56934356 Ry estimated scf accuracy < 1.84217898 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 3.3 total cpu time spent up to now is 23.6 secs total energy = -427.26245727 Ry Harris-Foulkes estimate = -427.32112481 Ry estimated scf accuracy < 0.99820749 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 1.2 total cpu time spent up to now is 26.0 secs total energy = -427.21594939 Ry Harris-Foulkes estimate = -427.31061498 Ry estimated scf accuracy < 0.67267381 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.1 total cpu time spent up to now is 28.2 secs total energy = -427.24990305 Ry Harris-Foulkes estimate = -427.25216295 Ry estimated scf accuracy < 0.04740963 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-05, avg # of iterations = 6.4 total cpu time spent up to now is 32.1 secs total energy = -427.27266960 Ry Harris-Foulkes estimate = -427.27893062 Ry estimated scf accuracy < 0.07820655 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 34.4 secs total energy = -427.26880915 Ry Harris-Foulkes estimate = -427.27437821 Ry estimated scf accuracy < 0.02384331 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 3.4 total cpu time spent up to now is 37.2 secs total energy = -427.27235931 Ry Harris-Foulkes estimate = -427.27293580 Ry estimated scf accuracy < 0.03649120 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 39.4 secs total energy = -427.27188630 Ry Harris-Foulkes estimate = -427.27262841 Ry estimated scf accuracy < 0.03305240 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.7 secs total energy = -427.27087347 Ry Harris-Foulkes estimate = -427.27204481 Ry estimated scf accuracy < 0.02772397 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 43.9 secs total energy = -427.27087547 Ry Harris-Foulkes estimate = -427.27110026 Ry estimated scf accuracy < 0.01152154 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 46.2 secs total energy = -427.27038108 Ry Harris-Foulkes estimate = -427.27091895 Ry estimated scf accuracy < 0.00775321 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.2 total cpu time spent up to now is 48.5 secs total energy = -427.27056859 Ry Harris-Foulkes estimate = -427.27060287 Ry estimated scf accuracy < 0.00013305 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 4.4 total cpu time spent up to now is 52.8 secs total energy = -427.27058079 Ry Harris-Foulkes estimate = -427.27070679 Ry estimated scf accuracy < 0.00188582 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 1.3 total cpu time spent up to now is 55.1 secs total energy = -427.27063518 Ry Harris-Foulkes estimate = -427.27063608 Ry estimated scf accuracy < 0.00001239 Ry iteration # 17 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 58.1 secs total energy = -427.27063019 Ry Harris-Foulkes estimate = -427.27064604 Ry estimated scf accuracy < 0.00032320 Ry iteration # 18 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs total energy = -427.27063520 Ry Harris-Foulkes estimate = -427.27063641 Ry estimated scf accuracy < 0.00001353 Ry iteration # 19 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 1.5 total cpu time spent up to now is 63.0 secs total energy = -427.27063614 Ry Harris-Foulkes estimate = -427.27063636 Ry estimated scf accuracy < 0.00000459 Ry iteration # 20 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -427.27063609 Ry Harris-Foulkes estimate = -427.27063627 Ry estimated scf accuracy < 0.00000233 Ry iteration # 21 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 1.5 total cpu time spent up to now is 67.6 secs total energy = -427.27063615 Ry Harris-Foulkes estimate = -427.27063619 Ry estimated scf accuracy < 0.00000037 Ry iteration # 22 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 3.7 total cpu time spent up to now is 70.7 secs total energy = -427.27063620 Ry Harris-Foulkes estimate = -427.27063623 Ry estimated scf accuracy < 0.00000031 Ry iteration # 23 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -427.27063620 Ry Harris-Foulkes estimate = -427.27063625 Ry estimated scf accuracy < 0.00000048 Ry iteration # 24 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 1.6 total cpu time spent up to now is 75.8 secs total energy = -427.27063621 Ry Harris-Foulkes estimate = -427.27063622 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.8 total cpu time spent up to now is 79.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4349 PWs) bands (ev): -19.7755 -19.7755 -19.7622 -19.7622 -6.3873 -6.3873 -6.2980 -6.2980 -4.5330 -4.5330 -4.3459 -4.3459 -4.1343 -4.1343 -4.1215 -4.1215 2.4596 2.4596 6.0115 6.0115 6.2782 6.2782 6.3086 6.3086 6.3472 6.3472 6.3961 6.3961 6.5344 6.5344 6.6480 6.6480 6.6832 6.6832 6.7885 6.7885 6.8355 6.8355 6.9243 6.9243 7.0890 7.0890 7.5566 7.5566 7.8229 7.8229 7.8601 7.8601 8.2364 8.2364 8.3258 8.3258 9.5050 9.5050 10.2000 10.2000 10.7546 10.7546 10.8643 10.8643 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 k = 0.0000 0.0000 0.1533 ( 4344 PWs) bands (ev): -19.7736 -19.7736 -19.7641 -19.7641 -6.3677 -6.3677 -6.3164 -6.3164 -4.4924 -4.4924 -4.3936 -4.3936 -4.1354 -4.1354 -4.1205 -4.1205 2.5159 2.5159 6.0514 6.0514 6.2759 6.2759 6.3101 6.3101 6.3460 6.3460 6.3979 6.3979 6.4679 6.4679 6.6323 6.6323 6.6838 6.6838 6.7889 6.7889 6.8362 6.8362 6.9249 6.9249 7.0890 7.0890 7.1967 7.1967 7.5298 7.5298 8.2170 8.2170 8.3260 8.3260 8.4272 8.4272 9.5474 9.5474 10.4252 10.4252 10.7704 10.7704 10.8770 10.8770 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4320 PWs) bands (ev): -19.7662 -19.7662 -19.7539 -19.7539 -6.4039 -6.4039 -6.3252 -6.3252 -4.5455 -4.5455 -4.3714 -4.3714 -4.1997 -4.1997 -4.1877 -4.1877 2.6511 2.6511 5.9201 5.9201 6.0734 6.0734 6.1481 6.1481 6.3761 6.3761 6.4189 6.4189 6.5531 6.5531 6.7070 6.7070 6.7503 6.7503 6.8978 6.8978 7.0658 7.0658 7.1286 7.1286 7.1460 7.1460 7.5596 7.5596 7.6980 7.6980 7.8984 7.8984 8.2546 8.2546 8.3803 8.3803 9.6085 9.6085 10.1863 10.1863 10.4139 10.4139 10.6494 10.6494 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 k = 0.0000 0.1443 0.1533 ( 4311 PWs) bands (ev): -19.7645 -19.7645 -19.7556 -19.7556 -6.3871 -6.3871 -6.3411 -6.3411 -4.5079 -4.5079 -4.4156 -4.4156 -4.2000 -4.2000 -4.1864 -4.1864 2.6968 2.6968 5.9211 5.9211 6.0713 6.0713 6.2354 6.2354 6.3767 6.3767 6.4212 6.4212 6.5424 6.5424 6.6364 6.6364 6.7454 6.7454 6.8982 6.8982 7.0619 7.0619 7.1138 7.1138 7.1436 7.1436 7.2077 7.2077 7.5521 7.5521 8.0693 8.0693 8.2682 8.2682 8.5672 8.5672 9.5977 9.5977 10.2824 10.2824 10.5500 10.5500 10.7218 10.7218 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 0.2751 0.2751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4344 PWs) bands (ev): -19.7435 -19.7435 -19.7337 -19.7337 -6.4502 -6.4502 -6.3967 -6.3967 -4.5888 -4.5888 -4.4748 -4.4748 -4.3245 -4.3245 -4.2866 -4.2866 3.1873 3.1873 5.4549 5.4549 5.9563 5.9563 6.1431 6.1431 6.1883 6.1883 6.3526 6.3526 6.5331 6.5331 6.7173 6.7173 6.8894 6.8894 7.2296 7.2296 7.2819 7.2819 7.3311 7.3311 7.4451 7.4451 7.5548 7.5548 7.6062 7.6062 8.0704 8.0704 8.2118 8.2118 8.7719 8.7719 9.6212 9.6212 9.8421 9.8421 10.0884 10.0884 10.3239 10.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1533 ( 4317 PWs) bands (ev): -19.7422 -19.7422 -19.7351 -19.7351 -6.4398 -6.4398 -6.4069 -6.4069 -4.5630 -4.5630 -4.5013 -4.5013 -4.3210 -4.3210 -4.2913 -4.2913 3.2062 3.2062 5.4542 5.4542 5.9530 5.9530 6.1556 6.1556 6.1958 6.1958 6.3703 6.3703 6.6162 6.6162 6.7179 6.7179 6.8600 6.8600 7.1423 7.1423 7.2439 7.2439 7.3201 7.3201 7.4394 7.4394 7.5440 7.5440 7.6075 7.6075 7.8931 7.8931 8.2079 8.2079 8.8172 8.8172 9.6660 9.6660 9.9117 9.9117 10.0380 10.0380 10.7818 10.7818 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 0.0000 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 ( 4328 PWs) bands (ev): -19.7202 -19.7202 -19.7138 -19.7138 -6.5045 -6.5045 -6.4772 -6.4772 -4.6601 -4.6601 -4.6147 -4.6147 -4.3868 -4.3868 -4.3333 -4.3333 3.9755 3.9755 5.1020 5.1020 5.7413 5.7413 5.9048 5.9048 6.1044 6.1044 6.1600 6.1600 6.4973 6.4973 6.6990 6.6990 6.7986 6.7986 7.1242 7.1242 7.3020 7.3020 7.5966 7.5966 7.7007 7.7007 7.8361 7.8361 8.0844 8.0844 8.2696 8.2696 8.3362 8.3362 8.7912 8.7912 9.2153 9.2153 9.4176 9.4176 9.9592 9.9592 10.0202 10.0202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1533 ( 4343 PWs) bands (ev): -19.7194 -19.7194 -19.7147 -19.7147 -6.5001 -6.5001 -6.4820 -6.4820 -4.6508 -4.6508 -4.6248 -4.6248 -4.3799 -4.3799 -4.3385 -4.3385 3.9612 3.9612 5.1023 5.1023 5.7436 5.7436 5.8981 5.8981 6.1130 6.1130 6.1826 6.1826 6.4973 6.4973 6.7064 6.7064 6.8287 6.8287 7.0893 7.0893 7.3413 7.3413 7.6026 7.6026 7.6962 7.6962 7.8357 7.8357 8.0843 8.0843 8.2066 8.2066 8.2804 8.2804 8.6697 8.6697 9.2702 9.2702 9.4944 9.4944 10.1172 10.1172 10.1996 10.1996 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4330 PWs) bands (ev): -19.7101 -19.7101 -19.7059 -19.7059 -6.5274 -6.5274 -6.5151 -6.5151 -4.6913 -4.6913 -4.6785 -4.6785 -4.3945 -4.3945 -4.3497 -4.3497 4.8117 4.8117 4.9591 4.9591 4.9801 4.9801 5.8717 5.8717 6.1797 6.1797 6.2495 6.2495 6.3162 6.3162 6.4898 6.4898 6.9198 6.9198 7.0601 7.0601 7.2215 7.2215 7.7536 7.7536 7.8980 7.8980 8.0164 8.0164 8.2393 8.2393 8.3679 8.3679 8.6258 8.6258 8.7492 8.7492 8.8565 8.8565 9.3585 9.3585 9.4108 9.4108 9.6832 9.6832 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 0.0051 0.0051 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 0.1533 ( 4348 PWs) bands (ev): -19.7096 -19.7096 -19.7065 -19.7065 -6.5257 -6.5257 -6.5174 -6.5174 -4.6892 -4.6892 -4.6825 -4.6825 -4.3871 -4.3871 -4.3537 -4.3537 4.7919 4.7919 4.9372 4.9372 4.9794 4.9794 5.8642 5.8642 6.2008 6.2008 6.2726 6.2726 6.3170 6.3170 6.5140 6.5140 6.9134 6.9134 7.0244 7.0244 7.2539 7.2539 7.7577 7.7577 7.8947 7.8947 8.0154 8.0154 8.1999 8.1999 8.3680 8.3680 8.6683 8.6683 8.7091 8.7091 8.8570 8.8570 9.2505 9.2505 9.4535 9.4535 10.1108 10.1108 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4334 PWs) bands (ev): -19.7502 -19.7502 -19.7396 -19.7396 -6.4354 -6.4354 -6.3744 -6.3744 -4.5698 -4.5698 -4.4327 -4.4327 -4.2984 -4.2984 -4.2731 -4.2731 3.0141 3.0141 5.7204 5.7204 5.7266 5.7266 6.1716 6.1716 6.1993 6.1993 6.4446 6.4446 6.7380 6.7380 6.8028 6.8028 6.9342 6.9342 6.9522 6.9522 7.2391 7.2391 7.3219 7.3219 7.3611 7.3611 7.4955 7.4955 7.5487 7.5487 8.0181 8.0181 8.2327 8.2327 8.6803 8.6803 9.7920 9.7920 9.9967 9.9967 10.0121 10.0121 10.1819 10.1819 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1533 ( 4332 PWs) bands (ev): -19.7488 -19.7488 -19.7411 -19.7411 -6.4231 -6.4231 -6.3863 -6.3863 -4.5403 -4.5403 -4.4647 -4.4647 -4.2954 -4.2954 -4.2766 -4.2766 3.0432 3.0432 5.7197 5.7197 5.7268 5.7268 6.1873 6.1873 6.2195 6.2195 6.5313 6.5313 6.7321 6.7321 6.7976 6.7976 6.9051 6.9051 6.9534 6.9534 7.1503 7.1503 7.2395 7.2395 7.3429 7.3429 7.3878 7.3878 7.5534 7.5534 7.9064 7.9064 8.2312 8.2312 8.8818 8.8818 9.6089 9.6089 9.8800 9.8800 10.1474 10.1474 10.7662 10.7662 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 0.0000 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 ( 4333 PWs) bands (ev): -19.7272 -19.7272 -19.7196 -19.7196 -6.4858 -6.4858 -6.4496 -6.4496 -4.6183 -4.6183 -4.5537 -4.5537 -4.4004 -4.4004 -4.3469 -4.3469 3.6692 3.6692 5.2859 5.2859 5.5712 5.5712 6.0189 6.0189 6.0990 6.0990 6.5549 6.5549 6.6205 6.6205 6.7508 6.7508 6.9095 6.9095 7.1571 7.1571 7.3689 7.3689 7.4650 7.4650 7.5366 7.5366 7.7039 7.7039 7.7709 7.7709 8.1644 8.1644 8.2852 8.2852 9.0962 9.0962 9.5424 9.5424 9.5749 9.5749 9.8469 9.8469 10.1420 10.1420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1533 ( 4339 PWs) bands (ev): -19.7261 -19.7261 -19.7206 -19.7206 -6.4794 -6.4794 -6.4562 -6.4562 -4.6048 -4.6048 -4.5674 -4.5674 -4.3925 -4.3925 -4.3545 -4.3545 3.6704 3.6704 5.2838 5.2838 5.5737 5.5737 6.0135 6.0135 6.1150 6.1150 6.5560 6.5560 6.6542 6.6542 6.7919 6.7919 6.9203 6.9203 7.1074 7.1074 7.3827 7.3827 7.4447 7.4447 7.5351 7.5351 7.6992 7.6992 7.7625 7.7625 8.0942 8.0942 8.1747 8.1747 9.0155 9.0155 9.5489 9.5489 9.6115 9.6115 9.9037 9.9037 10.2356 10.2356 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 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 ( 4332 PWs) bands (ev): -19.7102 -19.7102 -19.7059 -19.7059 -6.5237 -6.5237 -6.5084 -6.5084 -4.6693 -4.6693 -4.6520 -4.6520 -4.4331 -4.4331 -4.3854 -4.3854 4.4784 4.4784 5.0268 5.0268 5.2202 5.2202 5.9121 5.9121 6.1414 6.1414 6.3338 6.3338 6.4836 6.4836 6.6165 6.6165 6.9284 6.9284 7.0848 7.0848 7.2811 7.2811 7.7354 7.7354 7.8778 7.8778 8.0207 8.0207 8.0807 8.0807 8.4085 8.4085 8.5235 8.5235 8.7575 8.7575 8.9873 8.9873 9.1880 9.1880 9.5326 9.5326 9.8648 9.8648 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 0.9040 0.9040 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 0.1533 ( 4343 PWs) bands (ev): -19.7096 -19.7096 -19.7065 -19.7065 -6.5216 -6.5216 -6.5111 -6.5111 -4.6679 -4.6679 -4.6563 -4.6563 -4.4251 -4.4251 -4.3889 -4.3889 4.4540 4.4540 5.0271 5.0271 5.2192 5.2192 5.9029 5.9029 6.1510 6.1510 6.3547 6.3547 6.4901 6.4901 6.6309 6.6309 6.9319 6.9319 7.0666 7.0666 7.3077 7.3077 7.7374 7.7374 7.8711 7.8711 8.0185 8.0185 8.0786 8.0786 8.3954 8.3954 8.4902 8.4902 8.7271 8.7271 8.9261 8.9261 9.1970 9.1970 9.4754 9.4754 10.3696 10.3696 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 0.9909 0.9909 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 ( 4332 PWs) bands (ev): -19.7102 -19.7102 -19.7059 -19.7059 -6.5197 -6.5197 -6.5019 -6.5019 -4.6344 -4.6344 -4.6181 -4.6181 -4.4830 -4.4830 -4.4300 -4.4300 4.3259 4.3259 5.1477 5.1477 5.1728 5.1728 5.9855 5.9855 6.0740 6.0740 6.4535 6.4535 6.5547 6.5547 6.9382 6.9382 7.1053 7.1053 7.1620 7.1620 7.4156 7.4156 7.4548 7.4548 7.8340 7.8340 7.8604 7.8604 7.9203 7.9203 8.1312 8.1312 8.5982 8.5982 8.9924 8.9924 9.0299 9.0299 9.5007 9.5007 9.5825 9.5825 9.9628 9.9628 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 0.0376 0.0376 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 0.1533 ( 4333 PWs) bands (ev): -19.7096 -19.7096 -19.7065 -19.7065 -6.5170 -6.5170 -6.5051 -6.5051 -4.6372 -4.6372 -4.6206 -4.6206 -4.4701 -4.4701 -4.4363 -4.4363 4.3165 4.3165 5.1499 5.1499 5.1643 5.1643 5.9675 5.9675 6.1015 6.1015 6.4714 6.4714 6.5580 6.5580 6.9598 6.9598 7.0586 7.0586 7.2076 7.2076 7.3975 7.3975 7.4311 7.4311 7.8329 7.8329 7.8607 7.8607 7.9180 7.9180 8.1317 8.1317 8.5458 8.5458 8.9627 8.9627 9.1300 9.1300 9.2868 9.2868 9.4923 9.4923 10.0289 10.0289 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 0.6467 0.6467 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 ( 4346 PWs) bands (ev): -19.7026 -19.7026 -19.7008 -19.7008 -6.5311 -6.5311 -6.5252 -6.5252 -4.6474 -4.6474 -4.6387 -4.6387 -4.5065 -4.5065 -4.4754 -4.4754 4.8389 4.8389 4.9385 4.9385 5.0187 5.0187 5.9659 5.9659 6.1351 6.1351 6.2691 6.2691 6.6927 6.6927 6.8974 6.8974 7.0726 7.0726 7.1026 7.1026 7.3394 7.3394 7.7086 7.7086 7.9685 7.9685 8.0613 8.0613 8.0772 8.0772 8.2726 8.2726 8.3363 8.3363 8.5536 8.5536 8.9577 8.9577 9.3115 9.3115 9.6145 9.6145 9.9940 9.9940 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 0.5081 0.5081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1533 ( 4341 PWs) bands (ev): -19.7023 -19.7023 -19.7010 -19.7010 -6.5306 -6.5306 -6.5263 -6.5263 -4.6545 -4.6545 -4.6395 -4.6395 -4.4978 -4.4978 -4.4743 -4.4743 4.8370 4.8370 4.9251 4.9251 5.0134 5.0134 5.9459 5.9459 6.1513 6.1513 6.2950 6.2950 6.6956 6.6956 6.8837 6.8837 7.0587 7.0587 7.1129 7.1129 7.3419 7.3419 7.6971 7.6971 7.9630 7.9630 8.0613 8.0613 8.0784 8.0784 8.2687 8.2687 8.3330 8.3330 8.5534 8.5534 8.9881 8.9881 9.2117 9.2117 9.3945 9.3945 10.2254 10.2254 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 0.5124 0.5124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1533 ( 4311 PWs) bands (ev): -19.7645 -19.7645 -19.7556 -19.7556 -6.3870 -6.3870 -6.3412 -6.3412 -4.5083 -4.5083 -4.4148 -4.4148 -4.2000 -4.2000 -4.1867 -4.1867 2.6976 2.6976 5.9219 5.9219 6.0730 6.0730 6.2494 6.2494 6.3739 6.3739 6.4135 6.4135 6.5604 6.5604 6.6110 6.6110 6.7417 6.7417 6.8980 6.8980 7.0655 7.0655 7.1079 7.1079 7.1432 7.1432 7.2042 7.2042 7.5507 7.5507 8.0684 8.0684 8.2682 8.2682 8.5893 8.5893 9.5686 9.5686 10.3054 10.3054 10.5162 10.5162 10.7005 10.7005 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 0.0696 0.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1533 ( 4317 PWs) bands (ev): -19.7422 -19.7422 -19.7351 -19.7351 -6.4396 -6.4396 -6.4070 -6.4070 -4.5654 -4.5654 -4.4980 -4.4980 -4.3183 -4.3183 -4.2952 -4.2952 3.2121 3.2121 5.4569 5.4569 5.9545 5.9545 6.1652 6.1652 6.2220 6.2220 6.3390 6.3390 6.6075 6.6075 6.7163 6.7163 6.8455 6.8455 7.1115 7.1115 7.2434 7.2434 7.3174 7.3174 7.4263 7.4263 7.5239 7.5239 7.6089 7.6089 7.9247 7.9247 8.2081 8.2081 8.9803 8.9803 9.4393 9.4393 9.8996 9.8996 10.0042 10.0042 10.7535 10.7535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1533 ( 4343 PWs) bands (ev): -19.7193 -19.7193 -19.7147 -19.7147 -6.4997 -6.4997 -6.4823 -6.4823 -4.6527 -4.6527 -4.6228 -4.6228 -4.3750 -4.3750 -4.3438 -4.3438 3.9809 3.9809 5.1038 5.1038 5.6946 5.6946 5.8990 5.8990 6.1198 6.1198 6.2077 6.2077 6.4972 6.4972 6.6894 6.6894 6.8330 6.8330 7.0469 7.0469 7.3173 7.3173 7.5992 7.5992 7.6988 7.6988 7.8263 7.8263 8.0862 8.0862 8.2547 8.2547 8.2865 8.2865 8.8934 8.8934 9.0795 9.0795 9.4060 9.4060 10.1117 10.1117 10.1739 10.1739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1533 ( 4339 PWs) bands (ev): -19.7261 -19.7261 -19.7206 -19.7206 -6.4793 -6.4793 -6.4563 -6.4563 -4.6066 -4.6066 -4.5655 -4.5655 -4.3893 -4.3893 -4.3581 -4.3581 3.6777 3.6777 5.2878 5.2878 5.5605 5.5605 6.0132 6.0132 6.1405 6.1405 6.5619 6.5619 6.6336 6.6336 6.7775 6.7775 6.8773 6.8773 7.0909 7.0909 7.3776 7.3776 7.4779 7.4779 7.5367 7.5367 7.6853 7.6853 7.7683 7.7683 8.1301 8.1301 8.1796 8.1796 9.1492 9.1492 9.3626 9.3626 9.6168 9.6168 9.8955 9.8955 10.1544 10.1544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1533 ( 4343 PWs) bands (ev): -19.7096 -19.7096 -19.7065 -19.7065 -6.5213 -6.5213 -6.5113 -6.5113 -4.6690 -4.6690 -4.6554 -4.6554 -4.4222 -4.4222 -4.3919 -4.3919 4.4764 4.4764 5.0284 5.0284 5.1896 5.1896 5.9035 5.9035 6.1740 6.1740 6.3444 6.3444 6.4837 6.4837 6.6043 6.6043 6.9468 6.9468 7.0447 7.0447 7.2993 7.2993 7.7440 7.7440 7.8724 7.8724 8.0186 8.0186 8.0791 8.0791 8.4366 8.4366 8.4504 8.4504 8.9234 8.9234 8.9671 8.9671 9.1436 9.1436 9.2619 9.2619 10.2972 10.2972 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 0.9998 0.9998 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5540 ev ! total energy = -427.27063622 Ry Harris-Foulkes estimate = -427.27063622 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.30768623 Ry hartree contribution = 224.51680392 Ry xc contribution = -165.83628295 Ry ewald contribution = -131.64314912 Ry smearing contrib. (-TS) = -0.00032183 Ry convergence has been achieved in 25 iterations Writing output data file Ba2Ni3.save init_run : 1.10s CPU 1.22s WALL ( 1 calls) electrons : 74.48s CPU 75.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.74s CPU 61.98s WALL ( 25 calls) sum_band : 11.37s CPU 11.48s WALL ( 25 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 26 calls) v_h : 0.01s CPU 0.01s WALL ( 26 calls) v_xc : 0.08s CPU 0.08s WALL ( 26 calls) newd : 2.22s CPU 2.24s WALL ( 26 calls) mix_rho : 0.08s CPU 0.07s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 1275 calls) cegterg : 56.75s CPU 57.77s WALL ( 625 calls) Called by sum_band: sum_band:bec : 3.42s CPU 3.42s WALL ( 625 calls) addusdens : 1.09s CPU 1.09s WALL ( 25 calls) Called by *egterg: h_psi : 33.32s CPU 33.97s WALL ( 2451 calls) s_psi : 3.22s CPU 3.25s WALL ( 2451 calls) g_psi : 0.09s CPU 0.09s WALL ( 1801 calls) cdiaghg : 14.94s CPU 15.21s WALL ( 2426 calls) cegterg:over : 1.87s CPU 1.90s WALL ( 1801 calls) cegterg:upda : 1.60s CPU 1.62s WALL ( 1801 calls) cegterg:last : 0.78s CPU 0.80s WALL ( 675 calls) cdiaghg:chol : 0.92s CPU 0.89s WALL ( 2426 calls) cdiaghg:inve : 0.54s CPU 0.53s WALL ( 2426 calls) cdiaghg:para : 0.91s CPU 0.92s WALL ( 4852 calls) Called by h_psi: h_psi:vloc : 26.41s CPU 27.01s WALL ( 2451 calls) h_psi:vnl : 6.81s CPU 6.86s WALL ( 2451 calls) add_vuspsi : 3.85s CPU 3.78s WALL ( 2451 calls) General routines calbec : 4.04s CPU 4.12s WALL ( 3076 calls) fft : 0.13s CPU 0.18s WALL ( 790 calls) ffts : 0.03s CPU 0.03s WALL ( 204 calls) fftw : 29.63s CPU 30.18s WALL ( 454388 calls) interpolate : 0.06s CPU 0.07s WALL ( 204 calls) Parallel routines fft_scatter : 11.97s CPU 12.34s WALL ( 455382 calls) PWSCF : 1m18.77s CPU 1m21.33s WALL This run was terminated on: 13:46:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=