Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 39 24 7 1546 764 117 Max 41 25 8 1551 785 122 Sum 1417 889 253 55703 27875 4261 bravais-lattice index = 14 lattice parameter (alat) = 8.0393 a.u. unit-cell volume = 583.4306 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.039291 celldm(2)= 1.000000 celldm(3)= 1.296598 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 1.296598 ) 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 0.771249 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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) F 7.00 18.99840 F( 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 ) ( 0.6482990 ) 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1542498), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3084996), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1542498), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3084996), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1542498), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3084996), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1542498), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3084996), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1542498), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3084996), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1542498), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3084996), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1542498), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3084996), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1542498), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3084996), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 55703 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 27875 G-vectors FFT dimensions: ( 40, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 208, 58) NL pseudopotentials 0.20 Mb ( 104, 126) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1548) G-vector shells 0.01 Mb ( 739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 208, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.96592, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 5.5 secs total energy = -321.06168749 Ry Harris-Foulkes estimate = -321.56041989 Ry estimated scf accuracy < 0.66127052 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.8 total cpu time spent up to now is 8.6 secs total energy = -321.19708191 Ry Harris-Foulkes estimate = -321.59221096 Ry estimated scf accuracy < 0.82962571 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.1 total cpu time spent up to now is 11.0 secs total energy = -321.37427914 Ry Harris-Foulkes estimate = -321.37517647 Ry estimated scf accuracy < 0.00557568 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 4.8 total cpu time spent up to now is 14.5 secs total energy = -321.37649705 Ry Harris-Foulkes estimate = -321.37721455 Ry estimated scf accuracy < 0.00148976 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.3 total cpu time spent up to now is 16.9 secs total energy = -321.37683079 Ry Harris-Foulkes estimate = -321.37685570 Ry estimated scf accuracy < 0.00006421 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.1 total cpu time spent up to now is 19.3 secs total energy = -321.37684293 Ry Harris-Foulkes estimate = -321.37684146 Ry estimated scf accuracy < 0.00000447 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 2.3 total cpu time spent up to now is 21.9 secs total energy = -321.37684364 Ry Harris-Foulkes estimate = -321.37684370 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.1 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3497 PWs) bands (ev): -16.3851 -16.3851 -15.5991 -15.5991 -12.8146 -12.8146 -12.3678 -12.3678 -11.5968 -11.5968 -11.5857 -11.5857 -2.8336 -2.8336 -1.9677 -1.9677 -1.1971 -1.1971 -0.6759 -0.6759 -0.0886 -0.0886 0.2558 0.2558 4.5475 4.5475 4.5765 4.5765 5.5239 5.5239 5.6007 5.6007 5.8180 5.8180 5.9239 5.9239 6.4303 6.4303 6.5433 6.5433 6.5798 6.5798 7.4845 7.4845 7.6769 7.6769 7.9954 7.9954 14.6457 14.6457 14.7116 14.7116 15.3731 15.3731 17.1433 17.1433 17.4157 17.4157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1542 ( 3467 PWs) bands (ev): -16.3168 -16.3168 -15.6813 -15.6813 -12.7833 -12.7833 -12.4187 -12.4187 -11.5913 -11.5913 -11.5785 -11.5785 -2.7047 -2.7047 -2.0152 -2.0152 -1.0487 -1.0487 -0.6199 -0.6199 -0.1438 -0.1438 0.1886 0.1886 4.5913 4.5913 4.6253 4.6253 5.3262 5.3262 5.3836 5.3836 5.5372 5.5372 5.9914 5.9914 6.2386 6.2386 6.7510 6.7510 6.8357 6.8357 7.4366 7.4366 7.6263 7.6263 7.7635 7.7635 15.0073 15.0073 15.0815 15.0815 16.0976 16.0976 17.4032 17.4032 17.6009 17.6010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3085 ( 3456 PWs) bands (ev): -16.1317 -16.1317 -15.8893 -15.8893 -12.6870 -12.6870 -12.5459 -12.5459 -11.5785 -11.5785 -11.5713 -11.5713 -2.4236 -2.4236 -2.1677 -2.1677 -0.6254 -0.6254 -0.4727 -0.4727 -0.2901 -0.2901 -0.1113 -0.1113 4.7451 4.7451 4.7965 4.7965 5.0250 5.0250 5.1157 5.1157 5.1770 5.1770 5.5160 5.5160 6.5907 6.5907 7.0671 7.0671 7.1846 7.1846 7.2001 7.2001 7.3203 7.3203 7.4702 7.4702 15.9765 15.9765 16.0615 16.0615 17.1919 17.1919 17.2473 17.2473 17.7473 17.7473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3479 PWs) bands (ev): -16.3021 -16.3021 -15.5643 -15.5643 -12.8990 -12.8990 -12.4631 -12.4631 -11.6389 -11.6389 -11.5764 -11.5764 -2.8209 -2.8209 -2.0004 -2.0004 -1.2107 -1.2107 -0.6774 -0.6774 -0.0763 -0.0763 0.1982 0.1982 4.7860 4.7860 4.8444 4.8444 5.2652 5.2652 5.5319 5.5319 5.8421 5.8421 6.3496 6.3496 6.5017 6.5017 6.5302 6.5302 6.6433 6.6433 7.2242 7.2242 7.5413 7.5413 7.9645 7.9645 14.7939 14.7939 15.0435 15.0435 15.6182 15.6182 16.7702 16.7702 17.7752 17.7752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1542 ( 3473 PWs) bands (ev): -16.2367 -16.2367 -15.6395 -15.6395 -12.8711 -12.8711 -12.5152 -12.5152 -11.6288 -11.6288 -11.5752 -11.5752 -2.6959 -2.6959 -2.0402 -2.0402 -1.0605 -1.0605 -0.6265 -0.6265 -0.1466 -0.1466 0.1488 0.1488 4.8290 4.8290 4.8675 4.8675 5.2566 5.2566 5.3361 5.3361 5.6201 5.6201 6.0724 6.0724 6.3672 6.3672 6.7400 6.7400 6.9155 6.9155 7.1680 7.1680 7.4869 7.4869 7.8039 7.8039 15.1298 15.1298 15.2422 15.2422 16.4222 16.4222 16.9720 16.9720 17.9710 17.9711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3085 ( 3482 PWs) bands (ev): -16.0604 -16.0604 -15.8321 -15.8321 -12.7809 -12.7809 -12.6431 -12.6431 -11.6043 -11.6043 -11.5820 -11.5820 -2.4240 -2.4240 -2.1790 -2.1790 -0.6551 -0.6551 -0.4737 -0.4737 -0.3213 -0.3213 -0.1054 -0.1054 4.9318 4.9318 4.9836 4.9836 5.1280 5.1280 5.2039 5.2039 5.2800 5.2800 5.5146 5.5146 6.5344 6.5344 6.9229 6.9229 7.0557 7.0557 7.2325 7.2325 7.3126 7.3126 7.5074 7.5074 15.9247 15.9247 16.0743 16.0743 16.8067 16.8067 17.2419 17.2419 17.9851 17.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3470 PWs) bands (ev): -16.0827 -16.0827 -15.4986 -15.4986 -13.0826 -13.0826 -12.7051 -12.7051 -11.7309 -11.7309 -11.5557 -11.5557 -2.7800 -2.7800 -2.0716 -2.0716 -1.2378 -1.2378 -0.6185 -0.6185 -0.1143 -0.1143 0.0561 0.0561 5.1318 5.1318 5.3528 5.3528 5.4022 5.4022 5.5895 5.5895 6.0896 6.0896 6.2814 6.2814 6.4327 6.4327 6.6767 6.6767 6.8223 6.8223 6.8910 6.8910 7.3264 7.3264 7.8962 7.8962 15.0632 15.0632 15.5137 15.5137 16.0816 16.0816 16.2666 16.2666 17.8180 17.8180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1542 ( 3482 PWs) bands (ev): -16.0266 -16.0266 -15.5520 -15.5520 -13.0665 -13.0665 -12.7573 -12.7573 -11.7116 -11.7116 -11.5682 -11.5682 -2.6691 -2.6691 -2.0992 -2.0992 -1.0953 -1.0953 -0.5701 -0.5701 -0.2020 -0.2020 0.0683 0.0683 5.1765 5.1765 5.2433 5.2433 5.3937 5.3937 5.4749 5.4749 5.8647 5.8647 6.0186 6.0186 6.6432 6.6432 6.7256 6.7256 6.7528 6.7528 7.0167 7.0167 7.2854 7.2854 7.7480 7.7480 15.3518 15.3518 15.5090 15.5090 16.4535 16.4535 16.8945 16.8945 17.5483 17.5483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3085 ( 3478 PWs) bands (ev): -15.8789 -15.8789 -15.6962 -15.6962 -13.0005 -13.0005 -12.8800 -12.8800 -11.6626 -11.6626 -11.6068 -11.6068 -2.4279 -2.4279 -2.2123 -2.2123 -0.7579 -0.7579 -0.4998 -0.4998 -0.2939 -0.2939 -0.0460 -0.0460 4.9690 4.9690 5.1837 5.1837 5.3978 5.3978 5.4578 5.4578 5.5397 5.5397 5.7377 5.7377 6.7220 6.7220 6.7712 6.7712 6.9299 6.9299 7.1476 7.1476 7.1924 7.1924 7.4358 7.4358 15.8579 15.8579 16.1699 16.1699 16.3706 16.3706 17.2876 17.2876 17.7012 17.7012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3488 PWs) bands (ev): -15.8352 -15.8352 -15.4939 -15.4939 -13.2084 -13.2084 -12.9448 -12.9448 -11.8024 -11.8024 -11.5390 -11.5390 -2.7402 -2.7402 -2.1182 -2.1182 -1.2804 -1.2804 -0.4381 -0.4381 -0.2270 -0.2270 -0.0951 -0.0951 5.1559 5.1559 5.6514 5.6514 5.7045 5.7045 5.9339 5.9339 6.0364 6.0364 6.3655 6.3655 6.4294 6.4294 6.6526 6.6526 6.7727 6.7727 7.0153 7.0153 7.1590 7.1590 7.8401 7.8401 15.2747 15.2747 15.2919 15.2919 15.7546 15.7546 16.3960 16.3960 17.8077 17.8078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1542 ( 3485 PWs) bands (ev): -15.7950 -15.7950 -15.5160 -15.5160 -13.2099 -13.2099 -12.9935 -12.9935 -11.7766 -11.7766 -11.5628 -11.5628 -2.6451 -2.6451 -2.1424 -2.1424 -1.1419 -1.1419 -0.4531 -0.4531 -0.2229 -0.2229 -0.0521 -0.0521 5.1907 5.1907 5.3586 5.3586 5.5982 5.5982 5.7129 5.7129 6.0156 6.0156 6.3216 6.3216 6.5156 6.5156 6.7157 6.7157 6.8863 6.8863 6.9854 6.9854 7.1533 7.1533 7.6764 7.6764 15.3355 15.3355 15.5276 15.5276 16.0984 16.0984 17.1356 17.1356 17.2385 17.2385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3085 ( 3488 PWs) bands (ev): -15.6951 -15.6951 -15.5867 -15.5867 -13.1842 -13.1842 -13.0996 -13.0996 -11.7093 -11.7093 -11.6272 -11.6272 -2.4352 -2.4352 -2.2431 -2.2431 -0.8375 -0.8375 -0.5796 -0.5796 -0.1337 -0.1337 -0.0082 -0.0082 4.9036 4.9036 5.0757 5.0757 5.4008 5.4008 5.5457 5.5457 6.0907 6.0907 6.2120 6.2120 6.7079 6.7079 6.8725 6.8725 6.9208 6.9208 7.0359 7.0359 7.1226 7.1226 7.3000 7.3000 15.7553 15.7553 16.2572 16.2572 16.4455 16.4455 16.8999 16.8999 17.3414 17.3414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3463 PWs) bands (ev): -16.1501 -16.1501 -15.5135 -15.5135 -13.0310 -13.0310 -12.6333 -12.6333 -11.7084 -11.7084 -11.5614 -11.5614 -2.7883 -2.7883 -2.0551 -2.0551 -1.2093 -1.2093 -0.6734 -0.6734 -0.1228 -0.1228 0.1352 0.1352 5.0650 5.0650 5.2253 5.2253 5.2619 5.2619 5.5558 5.5558 6.0648 6.0648 6.2939 6.2939 6.5285 6.5285 6.7553 6.7553 6.7688 6.7688 6.7866 6.7866 7.4172 7.4172 7.9143 7.9143 14.7996 14.7996 15.6848 15.6848 15.9624 15.9624 16.4837 16.4837 17.5815 17.5815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1542 ( 3487 PWs) bands (ev): -16.0908 -16.0908 -15.5742 -15.5742 -13.0110 -13.0110 -12.6854 -12.6854 -11.6914 -11.6914 -11.5705 -11.5705 -2.6746 -2.6746 -2.0839 -2.0839 -1.0640 -1.0640 -0.6238 -0.6238 -0.2009 -0.2009 0.1231 0.1231 5.1020 5.1020 5.1577 5.1577 5.2980 5.2980 5.3796 5.3796 5.8774 5.8774 6.0146 6.0146 6.6068 6.6068 6.7282 6.7282 6.7976 6.7976 6.9817 6.9817 7.3774 7.3774 7.7675 7.7675 15.1167 15.1167 15.6321 15.6321 16.5925 16.5925 16.8196 16.8196 17.7960 17.7961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3085 ( 3480 PWs) bands (ev): -15.9332 -15.9332 -15.7349 -15.7349 -12.9367 -12.9367 -12.8100 -12.8100 -11.6484 -11.6484 -11.6010 -11.6010 -2.4341 -2.4341 -2.1928 -2.1928 -0.7177 -0.7177 -0.4977 -0.4977 -0.3387 -0.3387 -0.0340 -0.0340 4.9757 4.9757 5.1472 5.1472 5.2856 5.2856 5.3149 5.3149 5.5531 5.5531 5.6871 5.6871 6.6088 6.6088 6.7347 6.7347 7.0146 7.0146 7.2041 7.2041 7.2453 7.2453 7.4662 7.4662 15.9458 15.9458 16.0003 16.0003 16.4825 16.4825 17.2509 17.2509 18.0917 18.0917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3494 PWs) bands (ev): -15.9059 -15.9059 -15.4814 -15.4814 -13.1755 -13.1755 -12.8852 -12.8852 -11.7992 -11.7992 -11.5427 -11.5427 -2.7255 -2.7255 -2.1281 -2.1281 -1.1836 -1.1836 -0.6218 -0.6218 -0.2823 -0.2823 0.0849 0.0849 5.1279 5.1279 5.4372 5.4372 5.6059 5.6059 5.8495 5.8495 6.0806 6.0806 6.4713 6.4713 6.5419 6.5419 6.6424 6.6424 6.7469 6.7469 6.9916 6.9916 7.2037 7.2037 7.8474 7.8474 14.5377 14.5377 16.1286 16.1286 16.2669 16.2669 16.3202 16.3202 17.1462 17.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1542 ( 3480 PWs) bands (ev): -15.8601 -15.8601 -15.5137 -15.5137 -13.1723 -13.1723 -12.9335 -12.9335 -11.7739 -11.7739 -11.5656 -11.5656 -2.6371 -2.6371 -2.1404 -2.1404 -1.0598 -1.0598 -0.5907 -0.5907 -0.2986 -0.2986 0.1152 0.1152 5.1501 5.1501 5.2773 5.2773 5.4080 5.4080 5.6848 5.6848 5.9656 5.9656 6.3480 6.3480 6.6823 6.6823 6.7410 6.7410 6.8087 6.8087 7.0066 7.0066 7.1906 7.1906 7.6883 7.6883 14.8465 14.8465 16.0449 16.0449 16.3893 16.3893 16.8983 16.8983 17.3671 17.3671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3085 ( 3487 PWs) bands (ev): -15.7433 -15.7433 -15.6091 -15.6091 -13.1358 -13.1358 -13.0420 -13.0420 -11.7080 -11.7080 -11.6279 -11.6279 -2.4663 -2.4663 -2.1941 -2.1941 -0.8055 -0.8055 -0.6120 -0.6120 -0.2231 -0.2231 0.1101 0.1101 4.8913 4.8913 5.1048 5.1048 5.2451 5.2451 5.3364 5.3364 6.0272 6.0272 6.2156 6.2156 6.8479 6.8479 6.8794 6.8794 6.9367 6.9367 7.0554 7.0554 7.1275 7.1275 7.3329 7.3329 15.6779 15.6779 16.1812 16.1812 16.4845 16.4845 17.2874 17.2874 17.4058 17.4058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3503 PWs) bands (ev): -15.7414 -15.7414 -15.5138 -15.5138 -13.2159 -13.2159 -13.0292 -13.0292 -11.8407 -11.8407 -11.5344 -11.5344 -2.6907 -2.6907 -2.1602 -2.1602 -1.1832 -1.1832 -0.5771 -0.5771 -0.3116 -0.3116 0.0092 0.0092 5.0877 5.0877 5.5384 5.5384 5.7005 5.7005 5.8853 5.8853 6.2844 6.2844 6.4880 6.4880 6.5360 6.5360 6.6492 6.6492 6.8793 6.8793 6.9975 6.9975 7.1450 7.1450 7.8163 7.8163 14.3251 14.3251 15.8077 15.8077 16.3643 16.3643 16.4373 16.4373 17.2046 17.2046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1542 ( 3487 PWs) bands (ev): -15.7094 -15.7094 -15.5230 -15.5230 -13.2259 -13.2259 -13.0725 -13.0725 -11.8118 -11.8118 -11.5638 -11.5638 -2.6183 -2.6183 -2.1634 -2.1634 -1.0683 -1.0683 -0.5962 -0.5962 -0.2584 -0.2584 0.0682 0.0682 5.0725 5.0725 5.3735 5.3735 5.4833 5.4833 5.5777 5.5777 6.2859 6.2859 6.5304 6.5304 6.6108 6.6108 6.6532 6.6532 6.9679 6.9679 7.0088 7.0088 7.1607 7.1607 7.6461 7.6461 14.6459 14.6459 16.1264 16.1264 16.2032 16.2032 16.9929 16.9929 17.3008 17.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3085 ( 3476 PWs) bands (ev): -15.6340 -15.6340 -15.5612 -15.5612 -13.2226 -13.2226 -13.1620 -13.1620 -11.7357 -11.7357 -11.6408 -11.6408 -2.4846 -2.4846 -2.1909 -2.1909 -0.8468 -0.8468 -0.6688 -0.6688 -0.1349 -0.1349 0.1781 0.1781 4.8263 4.8263 4.9772 4.9772 5.2507 5.2507 5.3590 5.3590 6.3306 6.3306 6.5240 6.5240 6.7754 6.7754 6.8429 6.8429 6.9218 6.9218 7.1119 7.1119 7.1704 7.1704 7.2476 7.2476 15.5477 15.5477 16.4855 16.4855 16.5350 16.5350 16.8599 16.8599 17.3390 17.3390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3503 PWs) bands (ev): -15.6967 -15.6967 -15.5249 -15.5249 -13.2004 -13.2004 -13.0775 -13.0775 -11.8696 -11.8696 -11.5324 -11.5324 -2.6412 -2.6412 -2.2001 -2.2001 -1.0356 -1.0356 -0.7088 -0.7088 -0.4231 -0.4231 0.0990 0.0990 5.1831 5.1831 5.2378 5.2378 5.6910 5.6910 5.8545 5.8545 6.3826 6.3826 6.4300 6.4300 6.7560 6.7560 6.8064 6.8064 6.9277 6.9277 7.0051 7.0051 7.0976 7.0976 7.8005 7.8005 13.9224 13.9224 16.1855 16.1855 16.3655 16.3655 16.5563 16.5563 17.1487 17.1487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1542 ( 3498 PWs) bands (ev): -15.6691 -15.6691 -15.5282 -15.5282 -13.2167 -13.2167 -13.1148 -13.1148 -11.8385 -11.8385 -11.5657 -11.5657 -2.5943 -2.5943 -2.1769 -2.1769 -0.9663 -0.9663 -0.7084 -0.7084 -0.3299 -0.3299 0.1743 0.1743 5.0994 5.0994 5.1839 5.1839 5.3834 5.3834 5.5261 5.5261 6.3880 6.3880 6.4967 6.4967 6.7303 6.7303 6.8724 6.8724 7.0073 7.0073 7.0386 7.0386 7.1350 7.1350 7.6272 7.6272 14.3122 14.3122 16.4628 16.4628 16.5171 16.5171 16.5363 16.5363 17.6465 17.6467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3085 ( 3491 PWs) bands (ev): -15.6062 -15.6062 -15.5512 -15.5512 -13.2300 -13.2300 -13.1884 -13.1884 -11.7560 -11.7560 -11.6517 -11.6517 -2.5202 -2.5202 -2.1444 -2.1444 -0.8611 -0.8611 -0.7201 -0.7201 -0.1230 -0.1230 0.3160 0.3160 4.7607 4.7607 4.8661 4.8661 5.1709 5.1709 5.1912 5.1912 6.4242 6.4242 6.6270 6.6270 6.8060 6.8060 6.9860 6.9860 7.0449 7.0449 7.1099 7.1099 7.1570 7.1570 7.2268 7.2268 15.4043 15.4043 16.5263 16.5263 16.7030 16.7030 17.0526 17.0526 17.3340 17.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4861 ev ! total energy = -321.37684367 Ry Harris-Foulkes estimate = -321.37684367 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.50657666 Ry hartree contribution = 67.23616715 Ry xc contribution = -79.79776738 Ry ewald contribution = -244.30866678 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaF2.save init_run : 0.80s CPU 1.01s WALL ( 1 calls) electrons : 21.79s CPU 22.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.66s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.57s CPU 18.99s WALL ( 8 calls) sum_band : 2.79s CPU 2.83s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.40s CPU 0.42s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 408 calls) cegterg : 18.01s CPU 18.34s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.50s WALL ( 192 calls) addusdens : 0.19s CPU 0.21s WALL ( 8 calls) Called by *egterg: h_psi : 11.15s CPU 11.42s WALL ( 824 calls) s_psi : 0.62s CPU 0.61s WALL ( 824 calls) g_psi : 0.03s CPU 0.03s WALL ( 608 calls) cdiaghg : 5.02s CPU 5.16s WALL ( 800 calls) cegterg:over : 0.55s CPU 0.57s WALL ( 608 calls) cegterg:upda : 0.44s CPU 0.44s WALL ( 608 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 192 calls) cdiaghg:chol : 0.26s CPU 0.30s WALL ( 800 calls) cdiaghg:inve : 0.21s CPU 0.19s WALL ( 800 calls) cdiaghg:para : 0.31s CPU 0.31s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 9.75s CPU 9.94s WALL ( 824 calls) h_psi:vnl : 1.37s CPU 1.45s WALL ( 824 calls) add_vuspsi : 0.67s CPU 0.70s WALL ( 824 calls) General routines calbec : 0.89s CPU 0.95s WALL ( 1016 calls) fft : 0.07s CPU 0.06s WALL ( 263 calls) ffts : 0.03s CPU 0.01s WALL ( 68 calls) fftw : 10.73s CPU 11.03s WALL ( 148024 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.95s CPU 4.06s WALL ( 148355 calls) PWSCF : 24.96s CPU 26.48s WALL This run was terminated on: 13:49:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=