Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:34:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 17 5 279 189 33 Max 24 18 6 282 202 36 Sum 1597 1261 397 20167 14105 2481 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 10.9574 a.u. unit-cell volume = 446.0825 (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)= 10.957362 celldm(2)= 1.000000 celldm(3)= 0.391531 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.391531 ) 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 2.554074 ) 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 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 = 0.0036364 k( 2) = ( 0.0000000 0.0000000 0.2321885), wk = 0.0072727 k( 3) = ( 0.0000000 0.0000000 0.4643771), wk = 0.0072727 k( 4) = ( 0.0000000 0.0000000 0.6965656), wk = 0.0072727 k( 5) = ( 0.0000000 0.0000000 0.9287542), wk = 0.0072727 k( 6) = ( 0.0000000 0.0000000 1.1609427), wk = 0.0072727 k( 7) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0218182 k( 8) = ( 0.0000000 0.2309401 0.2321885), wk = 0.0436364 k( 9) = ( 0.0000000 0.2309401 0.4643771), wk = 0.0436364 k( 10) = ( 0.0000000 0.2309401 0.6965656), wk = 0.0436364 k( 11) = ( 0.0000000 0.2309401 0.9287542), wk = 0.0436364 k( 12) = ( 0.0000000 0.2309401 1.1609427), wk = 0.0436364 k( 13) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0218182 k( 14) = ( 0.0000000 0.4618802 0.2321885), wk = 0.0436364 k( 15) = ( 0.0000000 0.4618802 0.4643771), wk = 0.0436364 k( 16) = ( 0.0000000 0.4618802 0.6965656), wk = 0.0436364 k( 17) = ( 0.0000000 0.4618802 0.9287542), wk = 0.0436364 k( 18) = ( 0.0000000 0.4618802 1.1609427), wk = 0.0436364 k( 19) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0218182 k( 20) = ( 0.2000000 0.3464102 0.2321885), wk = 0.0436364 k( 21) = ( 0.2000000 0.3464102 0.4643771), wk = 0.0436364 k( 22) = ( 0.2000000 0.3464102 0.6965656), wk = 0.0436364 k( 23) = ( 0.2000000 0.3464102 0.9287542), wk = 0.0436364 k( 24) = ( 0.2000000 0.3464102 1.1609427), wk = 0.0436364 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0218182 k( 26) = ( 0.2000000 0.5773503 0.2321885), wk = 0.0436364 k( 27) = ( 0.2000000 0.5773503 0.4643771), wk = 0.0436364 k( 28) = ( 0.2000000 0.5773503 0.6965656), wk = 0.0436364 k( 29) = ( 0.2000000 0.5773503 0.9287542), wk = 0.0436364 k( 30) = ( 0.2000000 0.5773503 1.1609427), wk = 0.0436364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0072727 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0072727 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0072727 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0072727 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0072727 k( 7) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0218182 k( 8) = ( 0.0000000 0.2000000 0.0909091), wk = 0.0436364 k( 9) = ( 0.0000000 0.2000000 0.1818182), wk = 0.0436364 k( 10) = ( 0.0000000 0.2000000 0.2727273), wk = 0.0436364 k( 11) = ( 0.0000000 0.2000000 0.3636364), wk = 0.0436364 k( 12) = ( 0.0000000 0.2000000 0.4545455), wk = 0.0436364 k( 13) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0218182 k( 14) = ( 0.0000000 0.4000000 0.0909091), wk = 0.0436364 k( 15) = ( 0.0000000 0.4000000 0.1818182), wk = 0.0436364 k( 16) = ( 0.0000000 0.4000000 0.2727273), wk = 0.0436364 k( 17) = ( 0.0000000 0.4000000 0.3636364), wk = 0.0436364 k( 18) = ( 0.0000000 0.4000000 0.4545455), wk = 0.0436364 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0218182 k( 20) = ( 0.2000000 0.2000000 0.0909091), wk = 0.0436364 k( 21) = ( 0.2000000 0.2000000 0.1818182), wk = 0.0436364 k( 22) = ( 0.2000000 0.2000000 0.2727273), wk = 0.0436364 k( 23) = ( 0.2000000 0.2000000 0.3636364), wk = 0.0436364 k( 24) = ( 0.2000000 0.2000000 0.4545455), wk = 0.0436364 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0218182 k( 26) = ( 0.2000000 0.4000000 0.0909091), wk = 0.0436364 k( 27) = ( 0.2000000 0.4000000 0.1818182), wk = 0.0436364 k( 28) = ( 0.2000000 0.4000000 0.2727273), wk = 0.0436364 k( 29) = ( 0.2000000 0.4000000 0.3636364), wk = 0.0436364 k( 30) = ( 0.2000000 0.4000000 0.4545455), wk = 0.0436364 Dense grid: 20167 G-vectors FFT dimensions: ( 50, 50, 20) Smooth grid: 14105 G-vectors FFT dimensions: ( 45, 45, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 28) NL pseudopotentials 0.03 Mb ( 29, 70) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.00 Mb ( 280) G-vector shells 0.00 Mb ( 144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 58, 112) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.06 Mb ( 70, 2, 28) Arrays for rho mixing 0.31 Mb ( 2500, 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 2.5 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 7.4 secs total energy = -124.51012427 Ry Harris-Foulkes estimate = -124.77946304 Ry estimated scf accuracy < 0.40980707 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.6 secs total energy = -124.61792474 Ry Harris-Foulkes estimate = -124.65849765 Ry estimated scf accuracy < 0.06766839 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.8 total cpu time spent up to now is 13.5 secs total energy = -124.63239570 Ry Harris-Foulkes estimate = -124.63251407 Ry estimated scf accuracy < 0.00039779 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 7.4 total cpu time spent up to now is 18.7 secs total energy = -124.63261472 Ry Harris-Foulkes estimate = -124.63262848 Ry estimated scf accuracy < 0.00003462 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.1 secs total energy = -124.63261755 Ry Harris-Foulkes estimate = -124.63261785 Ry estimated scf accuracy < 0.00000180 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.2 secs total energy = -124.63261819 Ry Harris-Foulkes estimate = -124.63261829 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 2.7 total cpu time spent up to now is 27.2 secs total energy = -124.63261823 Ry Harris-Foulkes estimate = -124.63261823 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1785 PWs) bands (ev): -19.7497 -19.7497 -19.3120 -19.3120 -5.2108 -5.2108 -4.0675 -4.0675 -3.7733 -3.7733 -2.4242 -2.4242 7.9850 7.9850 8.2421 8.2421 8.3942 8.3942 11.8837 11.8837 11.9190 11.9190 13.1022 13.1022 13.1094 13.1094 14.8663 14.8663 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 = 0.0000 0.0000 0.2322 ( 1773 PWs) bands (ev): -19.5077 -19.5077 -19.0694 -19.0694 -5.0024 -5.0024 -3.8431 -3.8431 -3.5743 -3.5743 -2.2014 -2.2014 5.4404 5.4404 5.8737 5.8737 8.9537 8.9537 12.0816 12.0816 12.1416 12.1416 13.2919 13.2919 13.3127 13.3127 15.7202 15.7202 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 = 0.0000 0.0000 0.4644 ( 1761 PWs) bands (ev): -18.7839 -18.7839 -18.3434 -18.3434 -4.4146 -4.4146 -3.1874 -3.1874 -3.0421 -3.0421 -1.5530 -1.5530 1.4866 1.4866 1.8429 1.8429 9.6902 9.6902 12.7123 12.7123 12.7952 12.7952 13.8491 13.8491 13.9151 13.9151 16.7573 16.7573 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 = 0.0000 0.0000 0.6966 ( 1754 PWs) bands (ev): -17.5913 -17.5913 -17.1450 -17.1450 -3.7993 -3.7993 -3.3004 -3.3004 -2.1656 -2.1656 -1.8477 -1.8477 -1.3365 -1.3365 -0.5518 -0.5518 10.8488 10.8488 13.4924 13.4924 13.6068 13.6068 13.7450 13.7450 13.8579 13.8579 15.3639 15.3639 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 = 0.0000 0.0000 0.9288 ( 1790 PWs) bands (ev): -15.9913 -15.9913 -15.5305 -15.5305 -6.4632 -6.4632 -6.1202 -6.1202 -2.0096 -2.0096 -0.9476 -0.9476 -0.6871 -0.6871 0.6205 0.6205 10.8656 10.8656 11.0825 11.0825 12.4460 12.4460 12.9081 12.9081 13.1325 13.1325 15.8297 15.8297 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 1.1609 ( 1784 PWs) bands (ev): -14.3351 -14.3351 -13.8373 -13.8373 -9.0899 -9.0899 -8.7580 -8.7580 -1.2212 -1.2212 0.0285 0.0285 0.0665 0.0665 1.5327 1.5327 9.1451 9.1451 9.2404 9.2404 11.3841 11.3841 11.4960 11.4960 14.4949 14.4949 17.1657 17.1664 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 1781 PWs) bands (ev): -19.7148 -19.7148 -19.3506 -19.3506 -5.1509 -5.1509 -4.2966 -4.2966 -3.5203 -3.5203 -2.4914 -2.4914 7.9970 7.9970 8.2196 8.2196 8.8443 8.8443 10.8748 10.8748 11.4130 11.4130 13.1271 13.1271 13.6735 13.6735 15.4783 15.4783 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 0.2309 0.2322 ( 1763 PWs) bands (ev): -19.4728 -19.4728 -19.1081 -19.1081 -4.9423 -4.9423 -4.0826 -4.0826 -3.3103 -3.3103 -2.2696 -2.2696 5.4844 5.4844 5.8414 5.8414 9.3902 9.3902 11.1029 11.1029 11.6271 11.6271 13.4687 13.4687 13.8716 13.8716 16.7845 16.7845 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 0.0397 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4644 ( 1760 PWs) bands (ev): -18.7488 -18.7488 -18.3824 -18.3824 -4.3545 -4.3545 -3.4805 -3.4805 -2.7208 -2.7208 -1.6268 -1.6268 1.5190 1.5190 1.8143 1.8143 10.1384 10.1384 11.7694 11.7694 12.2789 12.2789 14.0836 14.0836 14.4374 14.4374 17.3594 17.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.6966 ( 1755 PWs) bands (ev): -17.5558 -17.5558 -17.1845 -17.1845 -3.7584 -3.7584 -3.3429 -3.3429 -2.1485 -2.1485 -1.8642 -1.8642 -1.2708 -1.2708 -0.5992 -0.5992 11.2673 11.2673 12.8168 12.8168 13.2579 13.2579 13.5957 13.5957 13.8194 13.8194 15.6311 15.6311 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 = 0.0000 0.2309 0.9288 ( 1765 PWs) bands (ev): -15.9547 -15.9547 -15.5714 -15.5714 -6.4354 -6.4354 -6.1501 -6.1501 -1.9548 -1.9548 -1.1656 -1.1656 -0.4388 -0.4388 0.5558 0.5558 10.8449 10.8449 11.0817 11.0817 12.3611 12.3611 13.2119 13.2119 13.4257 13.4257 14.7979 14.7979 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 0.2309 1.1609 ( 1753 PWs) bands (ev): -14.2958 -14.2958 -13.8817 -13.8817 -9.0630 -9.0630 -8.7869 -8.7869 -1.1599 -1.1599 -0.2986 -0.2986 0.4227 0.4227 1.4650 1.4650 9.0914 9.0914 9.2863 9.2863 11.1920 11.1920 11.6447 11.6447 15.0944 15.0944 16.2696 16.2696 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 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 1762 PWs) bands (ev): -19.6326 -19.6326 -19.4390 -19.4390 -5.0351 -5.0351 -4.5164 -4.5164 -3.2620 -3.2620 -2.6165 -2.6165 8.0537 8.0537 8.1660 8.1660 9.8138 9.8138 10.0453 10.0453 10.8990 10.8990 12.2325 12.2325 14.5477 14.5477 15.9066 15.9066 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 0.4619 0.2322 ( 1757 PWs) bands (ev): -19.3905 -19.3905 -19.1967 -19.1967 -4.8253 -4.8253 -4.3074 -4.3074 -3.0450 -3.0450 -2.3983 -2.3983 5.5792 5.5792 5.7639 5.7639 10.1691 10.1691 10.4980 10.4980 11.1201 11.1201 12.7096 12.7096 14.7552 14.7552 16.4856 16.4856 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 0.4619 0.4644 ( 1758 PWs) bands (ev): -18.6661 -18.6661 -18.4714 -18.4714 -4.2340 -4.2340 -3.7234 -3.7234 -2.4256 -2.4256 -1.7740 -1.7740 1.5929 1.5929 1.7468 1.7468 10.8654 10.8654 11.2559 11.2559 11.7842 11.7842 13.4012 13.4012 15.3340 15.3340 16.6794 16.6794 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 0.4619 0.6966 ( 1763 PWs) bands (ev): -17.4720 -17.4720 -17.2748 -17.2748 -3.6739 -3.6739 -3.4302 -3.4302 -2.1140 -2.1140 -1.8763 -1.8763 -1.1928 -1.1928 -0.6667 -0.6667 11.9816 11.9816 12.2666 12.2666 12.8613 12.8613 13.4372 13.4372 13.6642 13.6642 15.8242 15.8242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.9288 ( 1764 PWs) bands (ev): -15.8683 -15.8683 -15.6647 -15.6647 -6.3703 -6.3703 -6.2188 -6.2188 -1.8516 -1.8516 -1.3653 -1.3653 -0.1798 -0.1798 0.4279 0.4279 10.7564 10.7564 11.1377 11.1377 12.3261 12.3261 13.5539 13.5539 13.6114 13.6114 14.4379 14.4379 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 0.4619 1.1609 ( 1772 PWs) bands (ev): -14.2030 -14.2030 -13.9830 -13.9830 -8.9999 -8.9999 -8.8532 -8.8532 -1.0354 -1.0354 -0.5399 -0.5399 0.7223 0.7223 1.3196 1.3196 8.9697 8.9697 9.4277 9.4277 10.8855 10.8855 11.9584 11.9584 15.3311 15.3311 15.9884 15.9884 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 = 0.2000 0.3464-0.0000 ( 1769 PWs) bands (ev): -19.6531 -19.6531 -19.4173 -19.4173 -5.0696 -5.0696 -4.4560 -4.4560 -3.3329 -3.3329 -2.5771 -2.5771 8.0367 8.0367 8.1819 8.1819 9.5889 9.5889 10.0244 10.0244 11.1278 11.1278 13.1176 13.1176 13.3870 13.3870 16.1160 16.1160 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 = 0.2000 0.3464 0.2322 ( 1768 PWs) bands (ev): -19.4110 -19.4110 -19.1749 -19.1749 -4.8600 -4.8600 -4.2466 -4.2466 -3.1167 -3.1167 -2.3582 -2.3582 5.5559 5.5559 5.7840 5.7840 10.1247 10.1247 10.2614 10.2614 11.4201 11.4201 13.3298 13.3298 13.9171 13.9171 16.5306 16.5306 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 = 0.2000 0.3464 0.4644 ( 1762 PWs) bands (ev): -18.6868 -18.6868 -18.4495 -18.4495 -4.2690 -4.2690 -3.6617 -3.6617 -2.5005 -2.5005 -1.7306 -1.7306 1.5742 1.5742 1.7643 1.7643 10.8737 10.8737 10.9515 10.9515 12.1024 12.1024 13.9359 13.9359 14.5716 14.5716 16.6471 16.6471 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 = 0.2000 0.3464 0.6966 ( 1757 PWs) bands (ev): -17.4930 -17.4930 -17.2526 -17.2526 -3.6977 -3.6977 -3.4052 -3.4052 -2.1384 -2.1384 -1.8363 -1.8363 -1.2453 -1.2453 -0.6368 -0.6368 11.9745 11.9745 12.0062 12.0062 13.1137 13.1137 13.4935 13.4935 13.9316 13.9316 15.2267 15.2267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.9288 ( 1763 PWs) bands (ev): -15.8899 -15.8899 -15.6418 -15.6418 -6.3865 -6.3865 -6.2018 -6.2018 -1.8824 -1.8824 -1.3109 -1.3109 -0.2490 -0.2490 0.4670 0.4670 10.7089 10.7089 11.2511 11.2511 12.2242 12.2242 13.5417 13.5417 13.5875 13.5875 14.4063 14.4063 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 = 0.2000 0.3464 1.1609 ( 1772 PWs) bands (ev): -14.2262 -14.2262 -13.9582 -13.9582 -9.0157 -9.0157 -8.8368 -8.8368 -1.0696 -1.0696 -0.4825 -0.4825 0.6502 0.6502 1.3614 1.3614 8.9316 8.9316 9.5132 9.5132 10.8217 10.8217 11.9696 11.9696 15.3120 15.3120 16.0637 16.0637 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 = 0.2000 0.5774-0.0000 ( 1758 PWs) bands (ev): -19.5818 -19.5818 -19.4917 -19.4917 -5.0231 -5.0231 -4.5191 -4.5191 -3.2575 -3.2575 -2.6199 -2.6199 8.0845 8.0845 8.1392 8.1392 9.5762 9.5762 10.4321 10.4321 10.8328 10.8328 12.5872 12.5872 13.8193 13.8193 14.9126 14.9126 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 = 0.2000 0.5774 0.2322 ( 1756 PWs) bands (ev): -19.3396 -19.3396 -19.2494 -19.2494 -4.8118 -4.8118 -4.3135 -4.3135 -3.0357 -3.0357 -2.4047 -2.4047 5.6312 5.6312 5.7169 5.7169 9.8093 9.8093 10.9836 10.9836 11.2153 11.2153 12.9644 12.9644 14.0802 14.0802 15.2154 15.2154 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 = 0.2000 0.5774 0.4644 ( 1750 PWs) bands (ev): -18.6150 -18.6150 -18.5244 -18.5244 -4.2145 -4.2145 -3.7431 -3.7431 -2.3936 -2.3936 -1.7965 -1.7965 1.6343 1.6343 1.7076 1.7076 10.4909 10.4909 11.7569 11.7569 11.9292 11.9292 13.6237 13.6237 14.7294 14.7294 15.5771 15.5771 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 = 0.2000 0.5774 0.6966 ( 1764 PWs) bands (ev): -17.4203 -17.4203 -17.3285 -17.3285 -3.6531 -3.6531 -3.4498 -3.4498 -2.1460 -2.1460 -1.7675 -1.7675 -1.2941 -1.2941 -0.6329 -0.6329 11.6026 11.6026 12.7170 12.7170 12.9489 12.9489 13.3713 13.3713 13.9906 13.9906 15.1447 15.1447 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 0.1994 0.1994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.9288 ( 1773 PWs) bands (ev): -15.8150 -15.8150 -15.7202 -15.7202 -6.3303 -6.3303 -6.2598 -6.2598 -1.8434 -1.8434 -1.3654 -1.3654 -0.1632 -0.1632 0.4148 0.4148 10.6112 10.6112 11.4422 11.4422 12.0949 12.0949 13.1947 13.1947 13.8761 13.8761 14.6406 14.6406 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 = 0.2000 0.5774 1.1609 ( 1782 PWs) bands (ev): -14.1455 -14.1455 -14.0431 -14.0431 -8.9612 -8.9612 -8.8929 -8.8929 -1.0065 -1.0065 -0.5736 -0.5736 0.7745 0.7745 1.2844 1.2844 8.8311 8.8311 9.7676 9.7676 10.5034 10.5034 12.1876 12.1876 14.9330 14.9330 16.3275 16.3275 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 the Fermi energy is 11.5837 ev ! total energy = -124.63261823 Ry Harris-Foulkes estimate = -124.63261823 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -27.72209893 Ry hartree contribution = 23.76708016 Ry xc contribution = -41.82701533 Ry ewald contribution = -78.85052038 Ry smearing contrib. (-TS) = -0.00006374 Ry convergence has been achieved in 8 iterations Writing output data file Ba.save init_run : 0.89s CPU 0.99s WALL ( 1 calls) electrons : 27.00s CPU 27.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.80s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.91s CPU 24.31s WALL ( 8 calls) sum_band : 2.81s CPU 2.85s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.22s CPU 0.22s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 510 calls) cegterg : 23.74s CPU 23.99s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.50s WALL ( 240 calls) addusdens : 0.03s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 13.16s CPU 13.60s WALL ( 1164 calls) s_psi : 0.15s CPU 0.18s WALL ( 1164 calls) g_psi : 0.01s CPU 0.01s WALL ( 894 calls) cdiaghg : 9.68s CPU 9.40s WALL ( 1134 calls) cegterg:over : 0.60s CPU 0.62s WALL ( 894 calls) cegterg:upda : 0.30s CPU 0.34s WALL ( 894 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 258 calls) cdiaghg:chol : 0.36s CPU 0.32s WALL ( 1134 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1134 calls) cdiaghg:para : 0.67s CPU 0.73s WALL ( 2268 calls) Called by h_psi: h_psi:vloc : 12.66s CPU 13.09s WALL ( 1164 calls) h_psi:vnl : 0.49s CPU 0.51s WALL ( 1164 calls) add_vuspsi : 0.26s CPU 0.25s WALL ( 1164 calls) General routines calbec : 0.28s CPU 0.33s WALL ( 1404 calls) fft : 0.07s CPU 0.09s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 14.49s CPU 14.94s WALL ( 95440 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 11.24s CPU 11.57s WALL ( 95771 calls) PWSCF : 30.52s CPU 32.21s WALL This run was terminated on: 23:35:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=