Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:31:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 93 25 5305 5305 730 Max 94 94 27 5314 5314 733 Sum 6763 6763 1813 382363 382363 52723 bravais-lattice index = 14 lattice parameter (alat) = 15.4617 a.u. unit-cell volume = 2708.1810 (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 = 103.0000 Ry charge density cutoff = 412.0000 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)= 15.461738 celldm(2)= 1.000000 celldm(3)= 0.846003 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 0.846003 ) 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 1.182028 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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 ) ( 0.4230017 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2955071), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5910142), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2955071), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5910142), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2955071), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5910142), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2955071), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5910142), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 382363 G-vectors FFT dimensions: ( 100, 100, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 1336, 92) NL pseudopotentials 2.71 Mb ( 668, 266) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5312) G-vector shells 0.02 Mb ( 2474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.50 Mb ( 1336, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.75 Mb ( 266, 2, 92) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 75.88853, renormalised to 76.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 93.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 23.8 secs total energy = -444.91133581 Ry Harris-Foulkes estimate = -448.54634253 Ry estimated scf accuracy < 4.34651052 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 4.9 total cpu time spent up to now is 41.5 secs total energy = -443.08093732 Ry Harris-Foulkes estimate = -454.91761110 Ry estimated scf accuracy < 40.76897638 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 4.9 total cpu time spent up to now is 59.1 secs total energy = -447.59719021 Ry Harris-Foulkes estimate = -447.78054706 Ry estimated scf accuracy < 0.71569448 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 2.1 total cpu time spent up to now is 70.8 secs total energy = -447.60544904 Ry Harris-Foulkes estimate = -447.64319737 Ry estimated scf accuracy < 0.23620709 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.0 secs total energy = -447.56575707 Ry Harris-Foulkes estimate = -447.61162135 Ry estimated scf accuracy < 0.11381180 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 4.9 total cpu time spent up to now is 96.5 secs total energy = -447.58565337 Ry Harris-Foulkes estimate = -447.58824670 Ry estimated scf accuracy < 0.01005515 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 5.6 total cpu time spent up to now is 110.8 secs total energy = -447.58705409 Ry Harris-Foulkes estimate = -447.58718563 Ry estimated scf accuracy < 0.00047799 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 5.9 total cpu time spent up to now is 128.0 secs total energy = -447.58724259 Ry Harris-Foulkes estimate = -447.58727554 Ry estimated scf accuracy < 0.00019659 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 139.5 secs total energy = -447.58722966 Ry Harris-Foulkes estimate = -447.58725355 Ry estimated scf accuracy < 0.00005709 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 152.6 secs total energy = -447.58724162 Ry Harris-Foulkes estimate = -447.58724524 Ry estimated scf accuracy < 0.00001247 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.8 total cpu time spent up to now is 165.0 secs total energy = -447.58724349 Ry Harris-Foulkes estimate = -447.58724372 Ry estimated scf accuracy < 0.00000067 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-10, avg # of iterations = 3.2 total cpu time spent up to now is 179.7 secs total energy = -447.58724370 Ry Harris-Foulkes estimate = -447.58724372 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 2.4 total cpu time spent up to now is 193.2 secs total energy = -447.58724370 Ry Harris-Foulkes estimate = -447.58724371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 2.8 total cpu time spent up to now is 206.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 47725 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4998 -22.4998 -22.3956 -22.3956 -22.3496 -22.3496 -22.3495 -22.3495 -22.3018 -22.3018 -22.3018 -22.3018 -9.6431 -9.6431 -9.4415 -9.4415 -9.2597 -9.2597 -9.2377 -9.2377 -9.1196 -9.1196 -8.7994 -8.7994 -7.8814 -7.8814 -7.8747 -7.8747 -7.4815 -7.4815 -7.3137 -7.3137 -7.3006 -7.3006 -7.1239 -7.1239 -7.0664 -7.0664 -6.9981 -6.9981 -6.7398 -6.7398 -6.6775 -6.6775 -6.6481 -6.6481 -6.5951 -6.5951 -5.3310 -5.3310 -5.0119 -5.0119 3.3993 3.3993 3.5845 3.5845 3.7850 3.7850 3.8801 3.8801 3.9914 3.9914 4.0046 4.0046 4.3244 4.3244 4.9306 4.9306 5.9243 5.9243 5.9494 5.9494 6.2127 6.2127 6.3408 6.3408 6.5965 6.5965 6.6202 6.6202 6.7683 6.7683 6.8418 6.8418 7.2012 7.2012 7.2086 7.2086 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 0.9895 0.9895 0.9375 0.9375 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 0.2955 ( 47682 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4848 -22.4848 -22.4111 -22.4111 -22.3427 -22.3427 -22.3425 -22.3425 -22.3088 -22.3088 -22.3088 -22.3088 -9.6169 -9.6169 -9.4795 -9.4795 -9.2278 -9.2278 -9.1841 -9.1841 -9.1444 -9.1444 -8.8632 -8.8632 -7.8779 -7.8779 -7.8576 -7.8576 -7.5089 -7.5089 -7.3432 -7.3432 -7.2410 -7.2410 -7.0890 -7.0890 -7.0292 -7.0292 -6.9746 -6.9746 -6.7834 -6.7834 -6.7603 -6.7603 -6.6449 -6.6449 -6.6039 -6.6039 -5.2686 -5.2686 -5.0378 -5.0378 3.4671 3.4671 3.5975 3.5975 3.7632 3.7632 3.8267 3.8267 3.9142 3.9142 3.9210 3.9210 4.3825 4.3825 4.7414 4.7414 6.1348 6.1348 6.1578 6.1578 6.3992 6.3992 6.4070 6.4070 6.6813 6.6813 6.7312 6.7312 6.8534 6.8534 6.9324 6.9324 7.2154 7.2154 7.2766 7.2766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5910 ( 47742 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4482 -22.4482 -22.4482 -22.4482 -22.3258 -22.3258 -22.3258 -22.3258 -22.3257 -22.3257 -22.3257 -22.3257 -9.5518 -9.5518 -9.5518 -9.5518 -9.1934 -9.1934 -9.1934 -9.1934 -9.0201 -9.0201 -9.0201 -9.0201 -7.8629 -7.8629 -7.8629 -7.8629 -7.4423 -7.4423 -7.4423 -7.4423 -7.1204 -7.1204 -7.1204 -7.1204 -6.9704 -6.9704 -6.9704 -6.9704 -6.8390 -6.8390 -6.8390 -6.8390 -6.6279 -6.6279 -6.6279 -6.6279 -5.1358 -5.1358 -5.1358 -5.1358 3.5591 3.5591 3.5591 3.5591 3.7938 3.7938 3.7938 3.7938 3.8101 3.8101 3.8101 3.8101 4.5691 4.5691 4.5691 4.5691 6.2944 6.2944 6.2944 6.2944 6.6076 6.6076 6.6076 6.6076 6.6538 6.6538 6.6538 6.6538 6.9858 6.9858 6.9858 6.9858 7.0185 7.0185 7.0185 7.0185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 47769 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4962 -22.4962 -22.3921 -22.3921 -22.3535 -22.3535 -22.3497 -22.3497 -22.3054 -22.3054 -22.3017 -22.3017 -9.6225 -9.6225 -9.4436 -9.4436 -9.2512 -9.2512 -9.2287 -9.2287 -9.1087 -9.1087 -8.8131 -8.8131 -7.8868 -7.8868 -7.8776 -7.8776 -7.4599 -7.4599 -7.3079 -7.3079 -7.2899 -7.2899 -7.1291 -7.1291 -7.0850 -7.0850 -6.9948 -6.9948 -6.7541 -6.7541 -6.7122 -6.7122 -6.6742 -6.6742 -6.6316 -6.6316 -5.3260 -5.3260 -4.9747 -4.9747 3.5038 3.5038 3.5877 3.5877 3.8448 3.8448 3.9688 3.9688 3.9978 3.9978 4.1008 4.1008 4.3578 4.3578 5.0431 5.0431 5.6311 5.6311 5.9373 5.9373 6.2294 6.2294 6.3229 6.3229 6.4022 6.4022 6.4695 6.4695 6.6886 6.6886 6.7673 6.7673 7.1570 7.1570 7.5186 7.5186 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 0.9732 0.9732 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 0.2887 0.2955 ( 47802 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4812 -22.4812 -22.4076 -22.4076 -22.3465 -22.3465 -22.3427 -22.3427 -22.3125 -22.3125 -22.3088 -22.3088 -9.5979 -9.5979 -9.4738 -9.4738 -9.2215 -9.2215 -9.1796 -9.1796 -9.1341 -9.1341 -8.8742 -8.8742 -7.8837 -7.8837 -7.8647 -7.8647 -7.4866 -7.4866 -7.3293 -7.3293 -7.2377 -7.2377 -7.1001 -7.1001 -7.0303 -7.0303 -6.9832 -6.9832 -6.8000 -6.8000 -6.7738 -6.7738 -6.6849 -6.6849 -6.6411 -6.6411 -5.2603 -5.2603 -5.0076 -5.0076 3.5676 3.5676 3.6465 3.6465 3.8206 3.8206 3.8694 3.8694 3.9410 3.9410 3.9925 3.9925 4.4493 4.4493 4.9467 4.9467 5.6478 5.6478 6.0527 6.0527 6.2649 6.2649 6.3060 6.3060 6.6166 6.6166 6.6624 6.6624 6.7276 6.7276 6.9232 6.9232 7.0717 7.0717 7.4567 7.4567 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 0.0075 0.0075 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 0.2887-0.5910 ( 47814 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4446 -22.4446 -22.4446 -22.4446 -22.3295 -22.3295 -22.3295 -22.3295 -22.3257 -22.3257 -22.3257 -22.3257 -9.5377 -9.5377 -9.5377 -9.5377 -9.1848 -9.1848 -9.1848 -9.1848 -9.0247 -9.0247 -9.0247 -9.0247 -7.8709 -7.8709 -7.8709 -7.8709 -7.4235 -7.4235 -7.4235 -7.4235 -7.1185 -7.1185 -7.1185 -7.1185 -6.9831 -6.9831 -6.9831 -6.9831 -6.8503 -6.8503 -6.8503 -6.8503 -6.6672 -6.6672 -6.6672 -6.6672 -5.1182 -5.1182 -5.1182 -5.1182 3.6729 3.6729 3.6729 3.6729 3.8237 3.8237 3.8237 3.8237 3.8555 3.8555 3.8555 3.8555 4.6755 4.6755 4.6755 4.6755 5.9579 5.9579 5.9579 5.9579 6.3895 6.3895 6.3895 6.3895 6.5457 6.5457 6.5457 6.5457 6.9841 6.9841 6.9841 6.9841 7.1383 7.1383 7.1383 7.1383 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 0.8893 0.8893 0.8893 0.8893 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 = 0.0000-0.5774 0.0000 ( 47800 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4923 -22.4923 -22.3884 -22.3884 -22.3574 -22.3574 -22.3498 -22.3498 -22.3094 -22.3094 -22.3016 -22.3016 -9.6012 -9.6012 -9.4451 -9.4451 -9.2466 -9.2466 -9.2161 -9.2161 -9.0960 -9.0960 -8.8288 -8.8288 -7.8940 -7.8940 -7.8789 -7.8789 -7.4382 -7.4382 -7.3061 -7.3061 -7.2687 -7.2687 -7.1274 -7.1274 -7.1101 -7.1101 -6.9960 -6.9960 -6.7706 -6.7706 -6.7648 -6.7648 -6.6817 -6.6817 -6.6671 -6.6671 -5.3210 -5.3210 -4.9394 -4.9394 3.4967 3.4967 3.7572 3.7572 3.8718 3.8718 3.9526 3.9526 4.0039 4.0039 4.3931 4.3931 4.4637 4.4637 4.8822 4.8822 5.6403 5.6403 5.8786 5.8786 5.9367 5.9367 6.1909 6.1909 6.3091 6.3091 6.3447 6.3447 6.5994 6.5994 7.0379 7.0379 7.3486 7.3486 7.5593 7.5593 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 0.9996 0.9996 0.9744 0.9744 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 = 0.0000-0.5774 0.2955 ( 47794 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4773 -22.4773 -22.4038 -22.4038 -22.3505 -22.3505 -22.3428 -22.3428 -22.3165 -22.3165 -22.3087 -22.3087 -9.5783 -9.5783 -9.4683 -9.4683 -9.2157 -9.2157 -9.1743 -9.1743 -9.1224 -9.1224 -8.8869 -8.8869 -7.8903 -7.8903 -7.8712 -7.8712 -7.4630 -7.4630 -7.3139 -7.3139 -7.2325 -7.2325 -7.1100 -7.1100 -7.0292 -7.0292 -6.9984 -6.9984 -6.8214 -6.8214 -6.7896 -6.7896 -6.7192 -6.7192 -6.6770 -6.6770 -5.2521 -5.2521 -4.9789 -4.9789 3.5634 3.5634 3.7792 3.7792 3.8617 3.8617 3.8757 3.8757 3.9676 3.9676 4.2212 4.2212 4.7605 4.7605 4.8284 4.8284 5.5230 5.5230 5.7539 5.7539 5.9742 5.9742 6.0591 6.0591 6.5061 6.5061 6.5861 6.5861 6.7234 6.7234 7.0255 7.0255 7.1123 7.1123 7.4888 7.4888 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 0.7074 0.7074 0.0047 0.0047 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 = 0.0000-0.5774-0.5910 ( 47832 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4408 -22.4408 -22.4408 -22.4408 -22.3335 -22.3335 -22.3335 -22.3335 -22.3258 -22.3258 -22.3258 -22.3258 -9.5235 -9.5235 -9.5235 -9.5235 -9.1751 -9.1751 -9.1751 -9.1751 -9.0303 -9.0303 -9.0303 -9.0303 -7.8790 -7.8790 -7.8790 -7.8790 -7.4029 -7.4029 -7.4029 -7.4029 -7.1166 -7.1166 -7.1166 -7.1166 -6.9960 -6.9960 -6.9960 -6.9960 -6.8632 -6.8632 -6.8632 -6.8632 -6.7057 -6.7057 -6.7057 -6.7057 -5.1013 -5.1013 -5.1013 -5.1013 3.6813 3.6813 3.6813 3.6813 3.8925 3.8925 3.8925 3.8925 4.0091 4.0091 4.0091 4.0091 4.8908 4.8908 4.8908 4.8908 5.4337 5.4337 5.4337 5.4337 6.2175 6.2175 6.2175 6.2175 6.4993 6.4993 6.4993 6.4993 6.9754 6.9754 6.9754 6.9754 7.2667 7.2667 7.2667 7.2667 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 = 0.2500 0.4330-0.0000 ( 47845 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4923 -22.4923 -22.3883 -22.3883 -22.3559 -22.3559 -22.3519 -22.3519 -22.3071 -22.3071 -22.3034 -22.3034 -9.6011 -9.6011 -9.4453 -9.4453 -9.2407 -9.2407 -9.2221 -9.2221 -9.0961 -9.0961 -8.8286 -8.8286 -7.8910 -7.8910 -7.8823 -7.8823 -7.4342 -7.4342 -7.3044 -7.3044 -7.2818 -7.2818 -7.1241 -7.1241 -7.1047 -7.1047 -6.9955 -6.9955 -6.7687 -6.7687 -6.7554 -6.7554 -6.6964 -6.6964 -6.6652 -6.6652 -5.3210 -5.3210 -4.9393 -4.9393 3.5888 3.5888 3.6733 3.6733 3.8147 3.8147 3.9635 3.9635 3.9841 3.9841 4.3914 4.3914 4.5279 4.5279 5.0301 5.0301 5.3564 5.3564 5.7683 5.7683 6.2177 6.2177 6.2456 6.2456 6.2576 6.2577 6.3579 6.3579 6.7612 6.7612 6.9929 6.9929 7.0987 7.0987 7.5324 7.5325 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 = 0.2500 0.4330 0.2955 ( 47817 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4773 -22.4773 -22.4038 -22.4038 -22.3489 -22.3489 -22.3451 -22.3451 -22.3141 -22.3141 -22.3104 -22.3104 -9.5785 -9.5785 -9.4678 -9.4678 -9.2149 -9.2149 -9.1759 -9.1759 -9.1221 -9.1221 -8.8867 -8.8867 -7.8913 -7.8913 -7.8702 -7.8702 -7.4623 -7.4623 -7.3152 -7.3152 -7.2356 -7.2356 -7.1077 -7.1077 -7.0289 -7.0289 -6.9974 -6.9974 -6.8087 -6.8087 -6.7870 -6.7870 -6.7357 -6.7357 -6.6757 -6.6757 -5.2521 -5.2521 -4.9787 -4.9787 3.6447 3.6447 3.7148 3.7148 3.8270 3.8270 3.9079 3.9079 3.9318 3.9318 4.2074 4.2074 4.6660 4.6660 5.1165 5.1165 5.4570 5.4570 5.5527 5.5527 6.0370 6.0370 6.1426 6.1426 6.3530 6.3530 6.6215 6.6215 6.9265 6.9265 7.0751 7.0751 7.1296 7.1296 7.3703 7.3703 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 0.0233 0.0233 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 = 0.2500 0.4330-0.5910 ( 47834 PWs) bands (ev): -41.0796 -41.0796 -41.0796 -41.0796 -22.4408 -22.4408 -22.4408 -22.4408 -22.3336 -22.3336 -22.3335 -22.3335 -22.3258 -22.3258 -22.3257 -22.3257 -9.5312 -9.5312 -9.5151 -9.5151 -9.1848 -9.1848 -9.1663 -9.1663 -9.0316 -9.0316 -9.0289 -9.0289 -7.8870 -7.8870 -7.8708 -7.8708 -7.4099 -7.4099 -7.3973 -7.3973 -7.1251 -7.1251 -7.1093 -7.1093 -6.9991 -6.9991 -6.9904 -6.9904 -6.8696 -6.8696 -6.8465 -6.8465 -6.7276 -6.7276 -6.6943 -6.6943 -5.1046 -5.1046 -5.0980 -5.0980 3.7291 3.7291 3.7377 3.7377 3.8403 3.8403 3.8487 3.8487 3.9808 3.9808 3.9903 3.9903 4.9035 4.9035 4.9035 4.9035 5.5937 5.5937 5.6213 5.6213 5.8625 5.8625 5.8744 5.8744 6.7202 6.7202 6.7645 6.7645 7.0113 7.0113 7.0304 7.0304 7.1296 7.1296 7.1548 7.1548 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 0.9999 0.9999 0.9997 0.9997 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 5.9862 ev ! total energy = -447.58724371 Ry Harris-Foulkes estimate = -447.58724371 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -182.70617028 Ry hartree contribution = 111.37628793 Ry xc contribution = -140.28995832 Ry ewald contribution = -235.96705108 Ry smearing contrib. (-TS) = -0.00035195 Ry convergence has been achieved in 14 iterations Writing output data file Ba3LiN.save init_run : 4.63s CPU 4.83s WALL ( 1 calls) electrons : 193.03s CPU 199.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.92s CPU 4.01s WALL ( 1 calls) potinit : 0.08s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 164.67s CPU 169.03s WALL ( 14 calls) sum_band : 25.81s CPU 26.87s WALL ( 14 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 15 calls) v_h : 0.04s CPU 0.03s WALL ( 15 calls) v_xc : 0.24s CPU 0.26s WALL ( 15 calls) newd : 2.17s CPU 2.99s WALL ( 15 calls) mix_rho : 0.21s CPU 0.21s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.68s WALL ( 348 calls) cegterg : 154.92s CPU 159.14s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.29s WALL ( 168 calls) addusdens : 1.12s CPU 1.95s WALL ( 14 calls) Called by *egterg: h_psi : 120.83s CPU 121.88s WALL ( 814 calls) s_psi : 5.33s CPU 5.28s WALL ( 814 calls) g_psi : 0.20s CPU 0.21s WALL ( 634 calls) cdiaghg : 14.43s CPU 14.45s WALL ( 802 calls) cegterg:over : 6.61s CPU 6.61s WALL ( 634 calls) cegterg:upda : 6.27s CPU 6.23s WALL ( 634 calls) cegterg:last : 2.06s CPU 2.09s WALL ( 168 calls) cdiaghg:chol : 0.68s CPU 0.67s WALL ( 802 calls) cdiaghg:inve : 0.44s CPU 0.45s WALL ( 802 calls) cdiaghg:para : 0.84s CPU 0.90s WALL ( 1604 calls) Called by h_psi: h_psi:vloc : 109.12s CPU 110.10s WALL ( 814 calls) h_psi:vnl : 11.25s CPU 11.31s WALL ( 814 calls) add_vuspsi : 5.54s CPU 5.59s WALL ( 814 calls) General routines calbec : 7.63s CPU 7.66s WALL ( 982 calls) fft : 0.44s CPU 0.46s WALL ( 281 calls) fftw : 123.41s CPU 124.64s WALL ( 197076 calls) Parallel routines fft_scatter : 52.29s CPU 53.10s WALL ( 197357 calls) PWSCF : 3m27.57s CPU 3m37.01s WALL This run was terminated on: 22:34:59 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=