Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59:25 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 28 16 5 1296 566 91 Max 29 17 6 1307 587 99 Sum 1039 595 187 46921 20733 3407 bravais-lattice index = 14 lattice parameter (alat) = 6.8312 a.u. unit-cell volume = 476.4232 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.831170 celldm(2)= 1.000000 celldm(3)= 1.725746 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 1.725746 ) 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 0.579459 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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 ) ( -0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( -0.8628731 ) 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 ) ( -0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( -0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( 0.8628731 ) 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 ) ( -0.8628731 ) 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 ) ( -0.8628731 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1448649), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2897297), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1448649), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2897297), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1448649), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2897297), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1448649), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2897297), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1448649), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2897297), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1448649), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2897297), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1448649), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2897297), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1448649), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2897297), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1448649), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2897297), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1448649), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2897297), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 46921 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 20733 G-vectors FFT dimensions: ( 30, 30, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 40) NL pseudopotentials 0.11 Mb ( 75, 98) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1307) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 150, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.96592, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 22.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 4.3 secs total energy = -189.68999993 Ry Harris-Foulkes estimate = -191.09863403 Ry estimated scf accuracy < 1.77540343 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 4.3 total cpu time spent up to now is 6.6 secs total energy = -189.15270080 Ry Harris-Foulkes estimate = -192.25896620 Ry estimated scf accuracy < 9.15257943 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.7 secs total energy = -190.81440187 Ry Harris-Foulkes estimate = -190.80548473 Ry estimated scf accuracy < 0.07705545 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.6 total cpu time spent up to now is 10.3 secs total energy = -190.78092847 Ry Harris-Foulkes estimate = -190.81890172 Ry estimated scf accuracy < 0.11123990 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.8 secs total energy = -190.79026806 Ry Harris-Foulkes estimate = -190.79199210 Ry estimated scf accuracy < 0.00474724 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 5.0 total cpu time spent up to now is 14.1 secs total energy = -190.79152518 Ry Harris-Foulkes estimate = -190.79163888 Ry estimated scf accuracy < 0.00093867 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -190.79134631 Ry Harris-Foulkes estimate = -190.79154628 Ry estimated scf accuracy < 0.00057718 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -190.79144208 Ry Harris-Foulkes estimate = -190.79144136 Ry estimated scf accuracy < 0.00000647 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 4.7 total cpu time spent up to now is 19.6 secs total energy = -190.79145736 Ry Harris-Foulkes estimate = -190.79145756 Ry estimated scf accuracy < 0.00000212 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 2.3 total cpu time spent up to now is 21.1 secs total energy = -190.79145780 Ry Harris-Foulkes estimate = -190.79145770 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 23.3 secs total energy = -190.79145791 Ry Harris-Foulkes estimate = -190.79145792 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-11, avg # of iterations = 2.4 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2623 PWs) bands (ev): -14.6834 -14.6834 -14.2039 -14.2039 -5.5173 -5.5173 -4.1788 -4.1788 -0.1849 -0.1849 -0.0759 -0.0759 1.8670 1.8670 1.8885 1.8885 1.9258 1.9258 2.0228 2.0228 8.6152 8.6152 9.7475 9.7475 9.8203 9.8203 9.8211 9.8211 9.8449 9.8449 11.1020 11.1020 15.2569 15.2569 15.2848 15.2848 15.4107 15.4107 16.5526 16.5526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1449 ( 2600 PWs) bands (ev): -14.6188 -14.6188 -14.2805 -14.2805 -5.3205 -5.3205 -4.3744 -4.3744 -0.1682 -0.1682 -0.0902 -0.0902 1.8502 1.8502 1.8646 1.8646 1.9412 1.9412 2.0099 2.0099 8.9012 8.9012 9.7316 9.7316 9.7847 9.7847 9.7952 9.7952 9.8123 9.8123 10.6062 10.6062 15.3831 15.3831 15.5705 15.5705 15.9690 15.9690 16.8895 16.8900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2897 ( 2594 PWs) bands (ev): -14.4556 -14.4556 -14.4556 -14.4556 -4.8470 -4.8470 -4.8470 -4.8470 -0.1280 -0.1280 -0.1280 -0.1280 1.8374 1.8374 1.8374 1.8374 1.9768 1.9768 1.9768 1.9768 9.6488 9.6488 9.6488 9.6488 9.7485 9.7485 9.7485 9.7485 9.7750 9.7750 9.7750 9.7750 15.6100 15.6100 15.6100 15.6100 17.7342 17.7342 17.7342 17.7342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2599 PWs) bands (ev): -14.6117 -14.6117 -14.1646 -14.1646 -5.4126 -5.4126 -4.3552 -4.3552 -0.2968 -0.2968 -0.2042 -0.2042 1.5405 1.5405 1.6848 1.6848 1.8837 1.8837 1.9729 1.9729 8.9047 8.9047 9.6537 9.6537 9.7176 9.7176 9.9225 9.9225 9.9744 9.9744 10.9387 10.9387 14.5786 14.5786 15.7299 15.7299 15.9788 15.9789 17.0921 17.0922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1449 ( 2608 PWs) bands (ev): -14.5511 -14.5511 -14.2355 -14.2355 -5.2487 -5.2487 -4.4995 -4.4995 -0.2946 -0.2946 -0.2281 -0.2281 1.5343 1.5343 1.7405 1.7405 1.7917 1.7917 1.9756 1.9756 9.1064 9.1064 9.6772 9.6772 9.7432 9.7432 9.9089 9.9089 9.9598 9.9598 10.6071 10.6071 14.8399 14.8399 15.8891 15.8891 16.1973 16.1973 17.2965 17.2966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2897 ( 2606 PWs) bands (ev): -14.3983 -14.3983 -14.3983 -14.3983 -4.8645 -4.8645 -4.8645 -4.8645 -0.2722 -0.2722 -0.2722 -0.2722 1.6064 1.6064 1.6064 1.6064 1.8954 1.8954 1.8954 1.8954 9.5423 9.5423 9.5423 9.5423 9.8171 9.8171 9.8171 9.8171 10.0931 10.0931 10.0931 10.0931 15.4540 15.4540 15.4540 15.4540 17.3033 17.3034 17.3034 17.3034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2593 PWs) bands (ev): -14.4255 -14.4255 -14.0723 -14.0723 -5.1343 -5.1343 -4.7863 -4.7863 -0.8262 -0.8262 -0.2572 -0.2572 0.8655 0.8655 1.2779 1.2779 1.7115 1.7115 1.8834 1.8834 8.9219 8.9219 9.4654 9.4654 9.8793 9.8793 10.0068 10.0068 10.3858 10.3858 10.8660 10.8660 14.1183 14.1183 16.4068 16.4068 16.9907 16.9907 17.9174 17.9176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1449 ( 2601 PWs) bands (ev): -14.3766 -14.3766 -14.1271 -14.1271 -5.0702 -5.0702 -4.8236 -4.8236 -0.7668 -0.7668 -0.3567 -0.3567 0.9454 0.9454 1.3641 1.3641 1.5541 1.5541 1.8305 1.8305 9.1587 9.1587 9.6086 9.6086 9.8597 9.8597 10.0709 10.0709 10.2652 10.2652 10.5935 10.5935 14.4315 14.4315 16.1697 16.1697 16.6547 16.6547 18.0928 18.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2897 ( 2614 PWs) bands (ev): -14.2548 -14.2548 -14.2548 -14.2548 -4.9336 -4.9336 -4.9336 -4.9336 -0.5826 -0.5826 -0.5826 -0.5826 1.1855 1.1855 1.1855 1.1855 1.6407 1.6407 1.6407 1.6407 9.6457 9.6457 9.6457 9.6457 9.9368 9.9368 9.9368 9.9368 10.2220 10.2220 10.2220 10.2220 15.1498 15.1498 15.1498 15.1498 17.2699 17.2699 17.2699 17.2699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2593 PWs) bands (ev): -14.2085 -14.2085 -13.9942 -13.9942 -5.2309 -5.2309 -4.7994 -4.7994 -1.3580 -1.3580 -0.3069 -0.3069 0.2685 0.2685 0.9107 0.9107 1.5097 1.5097 1.8232 1.8232 8.7322 8.7322 9.2381 9.2381 9.7665 9.7665 10.3283 10.3283 10.7558 10.7558 11.1204 11.1204 13.7998 13.7998 16.6510 16.6510 16.9046 16.9046 18.1664 18.1664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1449 ( 2601 PWs) bands (ev): -14.1778 -14.1778 -14.0263 -14.0263 -5.1832 -5.1832 -4.8797 -4.8797 -1.1987 -1.1987 -0.4602 -0.4602 0.4426 0.4426 1.0027 1.0027 1.3561 1.3561 1.6824 1.6824 9.0711 9.0711 9.4713 9.4713 9.7397 9.7397 10.1659 10.1659 10.5342 10.5342 10.7929 10.7929 14.2100 14.2100 16.1463 16.1463 16.8918 16.8918 18.0744 18.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2897 ( 2604 PWs) bands (ev): -14.1028 -14.1028 -14.1028 -14.1028 -5.0474 -5.0474 -5.0474 -5.0474 -0.8248 -0.8248 -0.8248 -0.8248 0.8412 0.8412 0.8412 0.8412 1.3855 1.3855 1.3855 1.3855 9.7166 9.7166 9.7166 9.7166 9.9834 9.9834 9.9834 9.9834 10.1102 10.1102 10.1102 10.1102 15.1274 15.1274 15.1274 15.1274 17.2903 17.2903 17.2903 17.2903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2588 PWs) bands (ev): -14.0930 -14.0930 -13.9820 -13.9820 -5.4164 -5.4164 -4.6393 -4.6393 -1.5820 -1.5820 -0.3183 -0.3183 0.0157 0.0157 0.7687 0.7687 1.4269 1.4269 1.8002 1.8002 8.6591 8.6591 9.1499 9.1499 9.6949 9.6949 10.4830 10.4830 10.8991 10.8991 11.2634 11.2634 13.5484 13.5484 16.4387 16.4387 16.8459 16.8459 18.9353 18.9353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1449 ( 2586 PWs) bands (ev): -14.0765 -14.0765 -13.9981 -13.9981 -5.3378 -5.3378 -4.8025 -4.8025 -1.3584 -1.3584 -0.4981 -0.4981 0.2412 0.2412 0.8612 0.8612 1.2779 1.2779 1.6250 1.6250 9.0273 9.0273 9.4143 9.4143 9.6308 9.6308 10.2066 10.2066 10.6293 10.6293 10.8862 10.8862 14.1015 14.1015 16.2275 16.2275 16.7525 16.7525 18.3224 18.3224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2897 ( 2584 PWs) bands (ev): -14.0371 -14.0371 -14.0371 -14.0371 -5.1092 -5.1092 -5.1092 -5.1092 -0.9014 -0.9014 -0.9014 -0.9014 0.7101 0.7101 0.7101 0.7101 1.2823 1.2823 1.2823 1.2823 9.6768 9.6768 9.6768 9.6768 9.9662 9.9662 9.9662 9.9662 10.0961 10.0961 10.0961 10.0961 15.2357 15.2357 15.2357 15.2357 17.2077 17.2077 17.2077 17.2077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2585 PWs) bands (ev): -14.4825 -14.4825 -14.0985 -14.0985 -5.2202 -5.2202 -4.6566 -4.6566 -0.6628 -0.6628 -0.2556 -0.2556 1.0464 1.0464 1.4704 1.4704 1.7864 1.7864 1.7937 1.7937 9.2444 9.2444 9.4840 9.4840 9.5253 9.5253 10.1073 10.1073 10.3107 10.3107 10.7460 10.7460 14.3500 14.3500 16.1883 16.1883 16.5407 16.5407 18.0132 18.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1449 ( 2595 PWs) bands (ev): -14.4297 -14.4297 -14.1585 -14.1585 -5.1225 -5.1225 -4.7232 -4.7232 -0.6212 -0.6212 -0.3349 -0.3349 1.0854 1.0854 1.4479 1.4479 1.6807 1.6807 1.8471 1.8471 9.3241 9.3241 9.4937 9.4937 9.7259 9.7259 10.1095 10.1095 10.2788 10.2788 10.5385 10.5385 14.5638 14.5638 16.1052 16.1052 16.5102 16.5102 17.7418 17.7419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2897 ( 2626 PWs) bands (ev): -14.2977 -14.2977 -14.2977 -14.2977 -4.9141 -4.9141 -4.9004 -4.9004 -0.5327 -0.5327 -0.4603 -0.4603 1.1900 1.1900 1.3176 1.3176 1.6542 1.6542 1.8630 1.8630 9.5033 9.5033 9.5144 9.5144 9.9195 9.9195 9.9935 9.9935 10.2599 10.2599 10.3422 10.3422 15.2141 15.2141 15.2329 15.2329 17.0595 17.0595 17.0914 17.0914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2602 PWs) bands (ev): -14.2794 -14.2794 -14.0120 -14.0120 -5.0876 -5.0876 -4.9059 -4.9059 -1.1534 -1.1534 -0.3770 -0.3770 0.5011 0.5011 1.0353 1.0353 1.5908 1.5908 1.6763 1.6763 9.1867 9.1867 9.2781 9.2781 9.9377 9.9377 10.1177 10.1177 10.5998 10.5998 10.7795 10.7795 14.3222 14.3222 16.3512 16.3512 17.4143 17.4143 17.6619 17.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1449 ( 2598 PWs) bands (ev): -14.2417 -14.2417 -14.0527 -14.0527 -5.0629 -5.0629 -4.9307 -4.9307 -1.0536 -1.0536 -0.4910 -0.4910 0.5704 0.5704 1.0491 1.0491 1.4941 1.4941 1.6922 1.6922 9.1372 9.1372 9.5033 9.5033 9.9544 9.9544 10.1279 10.1279 10.3990 10.3990 10.7617 10.7617 14.5119 14.5119 16.1346 16.1346 16.7914 16.7914 17.8594 17.8594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2897 ( 2588 PWs) bands (ev): -14.1486 -14.1486 -14.1486 -14.1486 -5.0150 -5.0150 -4.9786 -4.9786 -0.9006 -0.9006 -0.6524 -0.6524 0.7403 0.7403 0.8943 0.8943 1.5387 1.5387 1.6281 1.6281 9.4176 9.4176 9.4220 9.4220 9.9339 9.9339 9.9594 9.9594 10.5633 10.5633 10.5744 10.5744 15.1065 15.1065 15.1457 15.1457 17.2417 17.2417 17.2752 17.2752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2583 PWs) bands (ev): -14.1031 -14.1031 -13.9726 -13.9726 -5.3927 -5.3927 -4.6473 -4.6473 -1.4874 -1.4874 -0.5015 -0.5015 0.1512 0.1512 0.6974 0.6974 1.4911 1.4911 1.6028 1.6028 9.0659 9.0659 9.2800 9.2800 9.8085 9.8085 10.3905 10.3905 10.7582 10.7582 11.0004 11.0004 14.0487 14.0487 16.5732 16.5732 16.8545 16.8545 18.6632 18.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1449 ( 2586 PWs) bands (ev): -14.0840 -14.0840 -13.9917 -13.9917 -5.3118 -5.3118 -4.7936 -4.7936 -1.3399 -1.3399 -0.6111 -0.6111 0.2578 0.2578 0.8051 0.8051 1.3387 1.3387 1.5936 1.5936 8.9569 8.9569 9.5864 9.5864 9.8469 9.8469 10.1788 10.1788 10.4093 10.4093 11.0533 11.0533 14.4451 14.4451 16.3161 16.3161 16.7853 16.7853 18.2174 18.2175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2897 ( 2588 PWs) bands (ev): -14.0378 -14.0378 -14.0378 -14.0378 -5.1104 -5.1104 -5.0561 -5.0561 -1.1598 -1.1598 -0.7515 -0.7515 0.4005 0.4005 0.8663 0.8663 1.3451 1.3451 1.4269 1.4269 9.3047 9.3047 9.3145 9.3145 9.8179 9.8179 9.8857 9.8857 10.6997 10.6997 10.7544 10.7544 15.3235 15.3235 15.3809 15.3809 17.2962 17.2962 17.3088 17.3088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2579 PWs) bands (ev): -14.1120 -14.1120 -13.9645 -13.9645 -5.3684 -5.3684 -4.6554 -4.6554 -1.3788 -1.3788 -0.6557 -0.6557 0.2624 0.2624 0.7033 0.7033 1.1955 1.1955 1.6768 1.6768 9.3486 9.3486 9.8391 9.8391 9.8937 9.8937 10.3036 10.3036 10.3754 10.3754 10.7011 10.7011 14.8871 14.8871 15.9741 15.9741 17.6604 17.6604 18.1709 18.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1449 ( 2581 PWs) bands (ev): -14.0906 -14.0906 -13.9862 -13.9862 -5.2849 -5.2849 -4.7850 -4.7850 -1.3244 -1.3244 -0.7001 -0.7001 0.2174 0.2174 0.8330 0.8330 1.3124 1.3124 1.6018 1.6018 9.0076 9.0076 9.4948 9.4948 10.0446 10.0446 10.1403 10.1403 10.6366 10.6366 10.9461 10.9461 15.0026 15.0026 16.1127 16.1127 17.0803 17.0803 17.7704 17.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2897 ( 2580 PWs) bands (ev): -14.0386 -14.0386 -14.0386 -14.0386 -5.0961 -5.0961 -5.0171 -5.0171 -1.2942 -1.2942 -0.7314 -0.7314 0.2740 0.2740 0.8511 0.8511 1.4622 1.4622 1.5124 1.5124 9.0160 9.0160 9.0220 9.0220 9.9545 9.9545 10.0631 10.0631 10.9813 10.9813 11.0449 11.0449 15.4714 15.4714 15.5608 15.5608 17.3214 17.3214 17.3702 17.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2570 PWs) bands (ev): -14.0179 -14.0179 -13.9669 -13.9669 -5.4831 -5.4831 -4.5402 -4.5402 -1.4295 -1.4295 -0.8261 -0.8261 0.2043 0.2043 0.5312 0.5312 0.9916 0.9916 1.7088 1.7088 9.6254 9.6254 9.8705 9.8705 9.8947 9.8947 10.2947 10.2947 10.5103 10.5103 10.5454 10.5454 15.0075 15.0075 16.0687 16.0687 17.5218 17.5218 18.7804 18.7808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1449 ( 2575 PWs) bands (ev): -14.0101 -14.0101 -13.9740 -13.9740 -5.3761 -5.3761 -4.7177 -4.7177 -1.4472 -1.4472 -0.8058 -0.8058 0.1014 0.1014 0.7976 0.7976 1.1481 1.1481 1.5960 1.5960 9.0085 9.0085 9.3917 9.3917 10.0580 10.0580 10.1598 10.1598 10.7391 10.7391 11.0707 11.0707 15.3002 15.3002 16.2491 16.2491 17.2065 17.2065 18.1011 18.1011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2897 ( 2582 PWs) bands (ev): -13.9918 -13.9918 -13.9918 -13.9918 -5.1291 -5.1291 -5.0301 -5.0301 -1.4794 -1.4794 -0.8047 -0.8047 0.1537 0.1537 0.9785 0.9785 1.2731 1.2731 1.4780 1.4780 8.8426 8.8426 8.8469 8.8469 9.9783 9.9783 10.1176 10.1176 11.1251 11.1251 11.2063 11.2063 15.9283 15.9283 16.0585 16.0585 17.1798 17.1798 17.2077 17.2077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6488 ev ! total energy = -190.79145791 Ry Harris-Foulkes estimate = -190.79145792 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.94074202 Ry hartree contribution = 26.37555825 Ry xc contribution = -56.20259311 Ry ewald contribution = -153.02368104 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BaO.save init_run : 0.57s CPU 0.64s WALL ( 1 calls) electrons : 22.21s CPU 22.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.53s CPU 18.96s WALL ( 12 calls) sum_band : 3.12s CPU 3.15s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.51s CPU 0.53s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 750 calls) cegterg : 17.85s CPU 18.13s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.81s WALL ( 360 calls) addusdens : 0.24s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 9.92s CPU 10.41s WALL ( 1644 calls) s_psi : 0.52s CPU 0.52s WALL ( 1644 calls) g_psi : 0.02s CPU 0.02s WALL ( 1254 calls) cdiaghg : 6.25s CPU 6.20s WALL ( 1614 calls) cegterg:over : 0.50s CPU 0.44s WALL ( 1254 calls) cegterg:upda : 0.41s CPU 0.35s WALL ( 1254 calls) cegterg:last : 0.18s CPU 0.15s WALL ( 360 calls) cdiaghg:chol : 0.30s CPU 0.33s WALL ( 1614 calls) cdiaghg:inve : 0.10s CPU 0.16s WALL ( 1614 calls) cdiaghg:para : 0.39s CPU 0.37s WALL ( 3228 calls) Called by h_psi: h_psi:vloc : 8.73s CPU 9.14s WALL ( 1644 calls) h_psi:vnl : 1.14s CPU 1.25s WALL ( 1644 calls) add_vuspsi : 0.57s CPU 0.64s WALL ( 1644 calls) General routines calbec : 0.73s CPU 0.79s WALL ( 2004 calls) fft : 0.06s CPU 0.07s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 9.82s CPU 10.30s WALL ( 183144 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 4.31s CPU 4.37s WALL ( 183631 calls) PWSCF : 24.89s CPU 26.21s WALL This run was terminated on: 13:59:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=