Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:46 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 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 20 16 4 706 490 76 Max 21 17 5 713 506 85 Sum 745 583 163 25577 17909 2863 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 565.2071 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.581218 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 1.581218 ) 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 0.632424 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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 ) ( 0.7906091 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1581059), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3162119), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1581059), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3162119), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1581059), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3162119), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1581059), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3162119), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1581059), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3162119), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1581059), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3162119), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1581059), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3162119), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1581059), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3162119), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 25577 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 17909 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 136, 28) NL pseudopotentials 0.07 Mb ( 68, 70) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 708) G-vector shells 0.00 Mb ( 364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 136, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 70, 2, 28) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.96592, renormalised to 20.00000 Starting wfc are 20 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 13.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 6.2 total cpu time spent up to now is 4.4 secs total energy = -125.53879216 Ry Harris-Foulkes estimate = -125.54278821 Ry estimated scf accuracy < 0.00773426 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 2.0 total cpu time spent up to now is 5.2 secs total energy = -125.54023924 Ry Harris-Foulkes estimate = -125.54022480 Ry estimated scf accuracy < 0.00016613 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-07, avg # of iterations = 3.3 total cpu time spent up to now is 6.3 secs total energy = -125.54027976 Ry Harris-Foulkes estimate = -125.54026809 Ry estimated scf accuracy < 0.00001624 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -125.54028137 Ry Harris-Foulkes estimate = -125.54028134 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 4.2 total cpu time spent up to now is 8.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2249 PWs) bands (ev): -18.7672 -18.7672 -18.5222 -18.5222 -5.5290 -5.5290 -4.7553 -4.7553 -3.6250 -3.6250 -2.8448 -2.8448 -2.6003 -2.6003 -2.5680 -2.5680 6.9381 6.9381 8.4223 8.4223 11.6137 11.6138 11.7199 11.7199 11.9520 11.9520 12.3593 12.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1581 ( 2255 PWs) bands (ev): -18.7326 -18.7326 -18.5594 -18.5594 -5.3987 -5.3987 -4.8496 -4.8496 -3.5183 -3.5183 -2.8099 -2.8099 -2.7821 -2.7821 -2.6370 -2.6370 7.4042 7.4042 8.5093 8.5093 11.4793 11.4794 11.5423 11.5423 11.5906 11.5906 11.8363 11.8363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3162 ( 2208 PWs) bands (ev): -18.6473 -18.6473 -18.6473 -18.6473 -5.1054 -5.1054 -5.1054 -5.1054 -3.2031 -3.2031 -3.2031 -3.2031 -2.7243 -2.7243 -2.7243 -2.7243 8.2920 8.2920 8.2920 8.2920 11.1311 11.1311 11.1311 11.1311 11.5656 11.5656 11.5656 11.5656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2255 PWs) bands (ev): -18.7333 -18.7333 -18.5089 -18.5089 -5.5104 -5.5104 -4.8547 -4.8547 -3.6732 -3.6732 -2.9807 -2.9807 -2.7947 -2.7947 -2.6191 -2.6191 7.4470 7.4470 8.8715 8.8715 10.8335 10.8335 11.4754 11.4754 11.9156 11.9156 12.1383 12.1385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1581 ( 2238 PWs) bands (ev): -18.7015 -18.7015 -18.5429 -18.5429 -5.4048 -5.4048 -4.9402 -4.9402 -3.5673 -3.5673 -2.9661 -2.9661 -2.9103 -2.9103 -2.6929 -2.6929 7.8497 7.8497 8.9879 8.9879 10.7493 10.7493 10.9469 10.9469 11.4298 11.4298 11.8674 11.8674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3162 ( 2238 PWs) bands (ev): -18.6232 -18.6232 -18.6232 -18.6232 -5.1623 -5.1623 -5.1623 -5.1623 -3.2797 -3.2797 -3.2797 -3.2797 -2.8225 -2.8225 -2.8225 -2.8225 8.7142 8.7142 8.7142 8.7142 10.5057 10.5057 10.5057 10.5057 11.6002 11.6002 11.6002 11.6003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2235 PWs) bands (ev): -18.6510 -18.6510 -18.4837 -18.4837 -5.4909 -5.4909 -5.1063 -5.1063 -3.7452 -3.7452 -3.2127 -3.2127 -3.1874 -3.1874 -2.7397 -2.7397 8.4669 8.4669 9.1525 9.1525 10.0176 10.0176 10.6718 10.6718 11.6471 11.6471 11.8175 11.8175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1581 ( 2237 PWs) bands (ev): -18.6270 -18.6270 -18.5087 -18.5087 -5.4448 -5.4448 -5.1703 -5.1703 -3.6607 -3.6607 -3.2992 -3.2992 -3.1221 -3.1221 -2.7873 -2.7873 8.5070 8.5070 9.3317 9.3317 9.9402 9.9402 10.6679 10.6679 11.2802 11.2802 12.0538 12.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3162 ( 2222 PWs) bands (ev): -18.5683 -18.5683 -18.5683 -18.5683 -5.3168 -5.3168 -5.3168 -5.3168 -3.4784 -3.4784 -3.4784 -3.4784 -2.9483 -2.9483 -2.9483 -2.9483 8.9150 8.9150 8.9150 8.9150 10.2907 10.2907 10.2907 10.2907 11.6187 11.6187 11.6187 11.6187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2234 PWs) bands (ev): -18.5715 -18.5715 -18.4754 -18.4754 -5.4845 -5.4845 -5.3549 -5.3549 -3.7115 -3.7115 -3.5029 -3.5029 -3.3313 -3.3313 -2.8628 -2.8628 8.6623 8.6623 9.0439 9.0439 9.2085 9.2085 11.2728 11.2728 11.4243 11.4243 11.9770 11.9770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1581 ( 2234 PWs) bands (ev): -18.5574 -18.5574 -18.4895 -18.4895 -5.4945 -5.4945 -5.3906 -5.3906 -3.6882 -3.6882 -3.5647 -3.5647 -3.2008 -3.2008 -2.8783 -2.8783 8.4325 8.4325 8.8420 8.8420 10.0735 10.0735 10.2812 10.2812 11.8181 11.8181 12.0922 12.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3162 ( 2238 PWs) bands (ev): -18.5235 -18.5235 -18.5235 -18.5235 -5.4655 -5.4655 -5.4655 -5.4655 -3.6343 -3.6343 -3.6343 -3.6343 -2.9935 -2.9935 -2.9935 -2.9935 8.5867 8.5867 8.5867 8.5867 10.0452 10.0452 10.0452 10.0452 12.5834 12.5834 12.5834 12.5835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2233 PWs) bands (ev): -18.6750 -18.6750 -18.4898 -18.4898 -5.4921 -5.4921 -5.0276 -5.0276 -3.7250 -3.7250 -3.1791 -3.1791 -3.0616 -3.0616 -2.7257 -2.7257 8.2757 8.2757 9.4974 9.4974 10.1725 10.1725 10.4376 10.4376 11.5316 11.5316 11.6150 11.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1581 ( 2234 PWs) bands (ev): -18.6485 -18.6485 -18.5176 -18.5176 -5.4280 -5.4280 -5.0984 -5.0984 -3.6335 -3.6335 -3.2023 -3.2023 -3.0880 -3.0880 -2.7751 -2.7751 8.5067 8.5067 9.6936 9.6936 9.9600 9.9600 10.3524 10.3524 11.2573 11.2573 11.8926 11.8926 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 0.2625 0.2625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3162 ( 2240 PWs) bands (ev): -18.5837 -18.5837 -18.5837 -18.5837 -5.2740 -5.2740 -5.2594 -5.2594 -3.4653 -3.4653 -3.3647 -3.3647 -2.9822 -2.9822 -2.8940 -2.8940 9.1149 9.1149 9.1478 9.1478 10.2539 10.2539 10.3028 10.3028 11.2129 11.2129 11.2500 11.2500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2234 PWs) bands (ev): -18.5917 -18.5917 -18.4749 -18.4749 -5.4852 -5.4852 -5.2670 -5.2670 -3.7116 -3.7116 -3.4204 -3.4204 -3.3341 -3.3341 -2.8993 -2.8993 9.1895 9.1895 9.3643 9.3643 9.4372 9.4372 10.5384 10.5384 11.2395 11.2395 11.9626 11.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1581 ( 2234 PWs) bands (ev): -18.5747 -18.5747 -18.4922 -18.4922 -5.4740 -5.4740 -5.3148 -5.3148 -3.6991 -3.6991 -3.4660 -3.4660 -3.2403 -3.2403 -2.8999 -2.8999 8.8558 8.8558 9.4779 9.4779 9.7522 9.7522 10.5759 10.5759 11.2913 11.2913 11.7335 11.7335 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3162 ( 2218 PWs) bands (ev): -18.5336 -18.5336 -18.5336 -18.5336 -5.4281 -5.4281 -5.3968 -5.3968 -3.6878 -3.6878 -3.5051 -3.5051 -3.1045 -3.1045 -2.9483 -2.9483 8.9814 8.9814 9.0228 9.0228 10.3691 10.3691 10.4010 10.4010 11.4053 11.4053 11.4605 11.4605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2242 PWs) bands (ev): -18.5435 -18.5435 -18.4788 -18.4788 -5.4631 -5.4631 -5.4071 -5.4071 -3.6315 -3.6315 -3.5815 -3.5815 -3.4191 -3.4191 -2.9991 -2.9991 9.0417 9.0417 9.0836 9.0836 9.4532 9.4532 11.1121 11.1121 11.2769 11.2769 11.8394 11.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1581 ( 2238 PWs) bands (ev): -18.5340 -18.5340 -18.4882 -18.4882 -5.4873 -5.4873 -5.4303 -5.4303 -3.7323 -3.7323 -3.5769 -3.5769 -3.2626 -3.2626 -2.9728 -2.9728 8.6797 8.6797 9.2434 9.2434 10.1415 10.1415 10.3017 10.3017 11.0488 11.0488 12.3209 12.3210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3162 ( 2236 PWs) bands (ev): -18.5110 -18.5110 -18.5110 -18.5110 -5.5010 -5.5010 -5.4632 -5.4632 -3.7825 -3.7825 -3.5807 -3.5807 -3.1325 -3.1325 -2.9627 -2.9627 8.8524 8.8524 8.8934 8.8934 10.2033 10.2033 10.2202 10.2202 11.6219 11.6219 11.6839 11.6839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2225 PWs) bands (ev): -18.5286 -18.5286 -18.4829 -18.4829 -5.4609 -5.4609 -5.3933 -5.3933 -3.6184 -3.6184 -3.5781 -3.5781 -3.4354 -3.4354 -3.1569 -3.1569 8.9810 8.9810 9.8849 9.8849 10.1827 10.1827 10.3159 10.3159 11.2023 11.2023 11.6962 11.6962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1581 ( 2231 PWs) bands (ev): -18.5218 -18.5218 -18.4894 -18.4894 -5.4776 -5.4776 -5.4209 -5.4209 -3.7903 -3.7903 -3.5343 -3.5343 -3.3173 -3.3173 -3.0600 -3.0600 9.1902 9.1902 9.6962 9.6962 10.1218 10.1218 10.2559 10.2559 11.2364 11.2364 11.4968 11.4968 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 0.2279 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3162 ( 2248 PWs) bands (ev): -18.5055 -18.5055 -18.5055 -18.5055 -5.4993 -5.4993 -5.4421 -5.4421 -3.8629 -3.8629 -3.5570 -3.5570 -3.2262 -3.2262 -2.9695 -2.9695 9.3693 9.3693 9.4264 9.4264 10.2296 10.2296 10.3309 10.3309 11.1987 11.1987 11.3314 11.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6796 ev ! total energy = -125.54028148 Ry Harris-Foulkes estimate = -125.54028149 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.20816991 Ry hartree contribution = 12.40141046 Ry xc contribution = -40.72460333 Ry ewald contribution = -88.00877506 Ry smearing contrib. (-TS) = -0.00014364 Ry convergence has been achieved in 5 iterations Writing output data file Ba.save init_run : 0.32s CPU 0.37s WALL ( 1 calls) electrons : 6.55s CPU 6.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.23s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.49s CPU 5.65s WALL ( 6 calls) sum_band : 0.88s CPU 0.89s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.19s CPU 0.19s WALL ( 6 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 312 calls) cegterg : 5.31s CPU 5.40s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.30s WALL ( 144 calls) addusdens : 0.06s CPU 0.07s WALL ( 6 calls) Called by *egterg: h_psi : 2.99s CPU 3.08s WALL ( 733 calls) s_psi : 0.09s CPU 0.13s WALL ( 733 calls) g_psi : 0.00s CPU 0.01s WALL ( 565 calls) cdiaghg : 2.09s CPU 2.02s WALL ( 685 calls) cegterg:over : 0.09s CPU 0.13s WALL ( 565 calls) cegterg:upda : 0.13s CPU 0.11s WALL ( 565 calls) cegterg:last : 0.01s CPU 0.04s WALL ( 147 calls) cdiaghg:chol : 0.10s CPU 0.11s WALL ( 685 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 685 calls) cdiaghg:para : 0.14s CPU 0.13s WALL ( 1370 calls) Called by h_psi: h_psi:vloc : 2.67s CPU 2.79s WALL ( 733 calls) h_psi:vnl : 0.32s CPU 0.29s WALL ( 733 calls) add_vuspsi : 0.22s CPU 0.17s WALL ( 733 calls) General routines calbec : 0.15s CPU 0.15s WALL ( 877 calls) fft : 0.01s CPU 0.02s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 3.02s CPU 3.06s WALL ( 58664 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 1.29s CPU 1.30s WALL ( 58892 calls) PWSCF : 8.32s CPU 9.26s WALL This run was terminated on: 14: 2:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=