Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:52 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 62 35 10 2526 1096 166 Max 63 36 11 2532 1112 171 Sum 2233 1285 367 91033 39683 6079 bravais-lattice index = 14 lattice parameter (alat) = 9.9362 a.u. unit-cell volume = 911.2707 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.936179 celldm(2)= 1.000000 celldm(3)= 1.072651 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 1.072651 ) 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 0.932270 ) 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) C 4.00 12.01070 C( 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 ) ( -0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( -0.5363256 ) 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 ) ( -0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( -0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( 0.5363256 ) 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 ) ( -0.5363256 ) 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 ) ( -0.5363256 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2330674), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4661348), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2330674), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4661348), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2330674), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4661348), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2330674), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4661348), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2330674), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4661348), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 91033 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 39683 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 290, 76) NL pseudopotentials 0.40 Mb ( 145, 182) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2530) G-vector shells 0.01 Mb ( 1216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 290, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 182, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.96583, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 8.5 secs total energy = -344.73971143 Ry Harris-Foulkes estimate = -346.01893657 Ry estimated scf accuracy < 1.79764047 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.7 total cpu time spent up to now is 12.8 secs total energy = -345.18077003 Ry Harris-Foulkes estimate = -346.10333383 Ry estimated scf accuracy < 1.91843509 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.8 total cpu time spent up to now is 15.1 secs total energy = -345.23682469 Ry Harris-Foulkes estimate = -345.36742836 Ry estimated scf accuracy < 0.21723100 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.3 total cpu time spent up to now is 19.6 secs total energy = -345.56285454 Ry Harris-Foulkes estimate = -345.73029465 Ry estimated scf accuracy < 0.53196095 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 1.3 total cpu time spent up to now is 21.8 secs total energy = -345.52427131 Ry Harris-Foulkes estimate = -345.58063155 Ry estimated scf accuracy < 0.19291359 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.8 secs total energy = -345.57821023 Ry Harris-Foulkes estimate = -345.57637670 Ry estimated scf accuracy < 0.00240725 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 6.2 total cpu time spent up to now is 30.1 secs total energy = -345.57538003 Ry Harris-Foulkes estimate = -345.58094634 Ry estimated scf accuracy < 0.01321027 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.5 total cpu time spent up to now is 33.9 secs total energy = -345.57732649 Ry Harris-Foulkes estimate = -345.57732451 Ry estimated scf accuracy < 0.00016566 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 1.3 total cpu time spent up to now is 36.1 secs total energy = -345.57724966 Ry Harris-Foulkes estimate = -345.57733215 Ry estimated scf accuracy < 0.00018543 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.4 total cpu time spent up to now is 38.6 secs total energy = -345.57726945 Ry Harris-Foulkes estimate = -345.57727182 Ry estimated scf accuracy < 0.00001719 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 4.1 total cpu time spent up to now is 42.2 secs total energy = -345.57728049 Ry Harris-Foulkes estimate = -345.57728063 Ry estimated scf accuracy < 0.00000161 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 44.7 secs total energy = -345.57728030 Ry Harris-Foulkes estimate = -345.57728062 Ry estimated scf accuracy < 0.00000152 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 3.1 total cpu time spent up to now is 47.6 secs total energy = -345.57728003 Ry Harris-Foulkes estimate = -345.57728059 Ry estimated scf accuracy < 0.00000147 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 1.4 total cpu time spent up to now is 49.8 secs total energy = -345.57727999 Ry Harris-Foulkes estimate = -345.57728013 Ry estimated scf accuracy < 0.00000031 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 3.3 total cpu time spent up to now is 53.3 secs total energy = -345.57728017 Ry Harris-Foulkes estimate = -345.57728021 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.2 total cpu time spent up to now is 55.5 secs total energy = -345.57728017 Ry Harris-Foulkes estimate = -345.57728018 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 59.5 secs total energy = -345.57728019 Ry Harris-Foulkes estimate = -345.57728019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4931 PWs) bands (ev): -18.2602 -18.2602 -18.0854 -18.0854 -15.1132 -15.1132 -14.8061 -14.8061 -11.9178 -11.9178 -11.9153 -11.9153 -11.7008 -11.7008 -11.6999 -11.6999 -5.1657 -5.1657 -4.7723 -4.7723 -3.4775 -3.4775 -3.4218 -3.4218 -3.0192 -3.0192 -2.6873 -2.6873 -0.8656 -0.8656 -0.6975 -0.6975 0.2306 0.2306 1.5235 1.5235 1.5893 1.5893 1.6444 1.6444 1.7825 1.7825 2.5323 2.5323 4.7536 4.7536 4.7544 4.7544 5.8062 5.8062 5.8458 5.8458 5.9074 5.9074 5.9081 5.9081 6.0151 6.0151 6.0330 6.0330 6.5268 6.5268 6.7812 6.7812 11.9043 11.9043 12.0506 12.0506 12.3290 12.3290 12.3793 12.3793 13.6571 13.6571 13.7784 13.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2331 ( 4961 PWs) bands (ev): -18.2339 -18.2339 -18.1102 -18.1102 -15.0727 -15.0727 -14.8560 -14.8560 -11.8865 -11.8865 -11.8842 -11.8842 -11.7331 -11.7331 -11.7319 -11.7319 -5.1129 -5.1129 -4.8365 -4.8365 -3.4180 -3.4180 -3.3359 -3.3359 -3.0943 -3.0943 -2.8425 -2.8425 -0.7320 -0.7320 -0.6659 -0.6659 0.4986 0.4986 1.5307 1.5307 1.6076 1.6076 1.6195 1.6195 1.7445 1.7445 2.0679 2.0679 4.9225 4.9225 4.9397 4.9397 5.6217 5.6217 5.7197 5.7197 5.8792 5.8792 5.9874 5.9874 6.0556 6.0556 6.0987 6.0987 6.5630 6.5630 6.7429 6.7429 11.8392 11.8392 12.2167 12.2167 12.3840 12.3840 12.4238 12.4238 13.4853 13.4853 13.8832 13.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4661 ( 4956 PWs) bands (ev): -18.1713 -18.1713 -18.1713 -18.1713 -14.9691 -14.9691 -14.9691 -14.9691 -11.8102 -11.8102 -11.8102 -11.8102 -11.8085 -11.8085 -11.8085 -11.8085 -4.9806 -4.9806 -4.9806 -4.9806 -3.2639 -3.2639 -3.2639 -3.2639 -3.1189 -3.1189 -3.1189 -3.1189 -0.6087 -0.6087 -0.6087 -0.6087 1.1750 1.1750 1.1750 1.1750 1.5717 1.5717 1.5717 1.5717 1.6665 1.6665 1.6665 1.6665 5.2937 5.2937 5.2937 5.2937 5.3530 5.3530 5.3530 5.3530 5.9583 5.9583 5.9583 5.9583 6.1028 6.1028 6.1028 6.1028 6.6520 6.6520 6.6520 6.6520 11.8938 11.8938 11.8938 11.8938 12.8764 12.8764 12.8764 12.8764 12.9248 12.9248 12.9248 12.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 4953 PWs) bands (ev): -18.2155 -18.2155 -18.0715 -18.0715 -15.1931 -15.1931 -14.8553 -14.8553 -11.9355 -11.9355 -11.9172 -11.9172 -11.7191 -11.7191 -11.7115 -11.7115 -5.0392 -5.0392 -4.7248 -4.7248 -3.3051 -3.3051 -3.2554 -3.2554 -2.9340 -2.9340 -2.7009 -2.7009 -0.5317 -0.5317 -0.4525 -0.4525 0.1247 0.1247 1.2875 1.2875 1.4048 1.4048 1.4750 1.4750 1.6091 1.6091 2.5460 2.5460 4.6890 4.6890 4.7540 4.7540 5.4016 5.4016 5.4808 5.4808 5.7243 5.7243 5.7315 5.7315 5.8979 5.8979 5.9551 5.9551 6.4937 6.4937 6.7167 6.7167 11.8283 11.8283 12.2339 12.2339 12.5252 12.5252 12.8578 12.8578 13.7735 13.7735 13.7944 13.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2331 ( 4945 PWs) bands (ev): -18.1935 -18.1935 -18.0917 -18.0917 -15.1478 -15.1478 -14.9094 -14.9094 -11.9032 -11.9032 -11.8898 -11.8898 -11.7499 -11.7499 -11.7448 -11.7448 -4.9997 -4.9997 -4.7795 -4.7795 -3.3105 -3.3105 -3.1215 -3.1215 -3.0370 -3.0370 -2.7490 -2.7490 -0.4627 -0.4627 -0.4355 -0.4355 0.4121 0.4121 1.3115 1.3115 1.3974 1.3974 1.4829 1.4829 1.5800 1.5800 2.0795 2.0795 4.8615 4.8615 4.8810 4.8810 5.3340 5.3340 5.5079 5.5079 5.5998 5.5998 5.7645 5.7645 5.8469 5.8469 5.9558 5.9558 6.5216 6.5216 6.6793 6.6793 11.7550 11.7550 12.4047 12.4047 12.6154 12.6154 12.9328 12.9328 13.6287 13.6287 14.1056 14.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4661 ( 4952 PWs) bands (ev): -18.1417 -18.1417 -18.1417 -18.1417 -15.0330 -15.0330 -15.0330 -15.0330 -11.8253 -11.8253 -11.8253 -11.8253 -11.8208 -11.8208 -11.8208 -11.8208 -4.8972 -4.8972 -4.8972 -4.8972 -3.2094 -3.2094 -3.2094 -3.2094 -2.9107 -2.9107 -2.9107 -2.9107 -0.3938 -0.3938 -0.3938 -0.3938 1.1231 1.1231 1.1231 1.1231 1.3871 1.3871 1.3871 1.3871 1.5249 1.5249 1.5249 1.5249 5.1138 5.1138 5.1138 5.1138 5.2722 5.2722 5.2722 5.2722 5.6737 5.6737 5.6737 5.6737 5.8707 5.8707 5.8707 5.8707 6.5955 6.5955 6.5955 6.5955 11.9725 11.9725 11.9725 11.9725 13.1369 13.1369 13.1369 13.1369 13.3370 13.3370 13.3370 13.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 4986 PWs) bands (ev): -18.1280 -18.1280 -18.0595 -18.0595 -15.3246 -15.3246 -14.9350 -14.9350 -11.9655 -11.9655 -11.9176 -11.9176 -11.7500 -11.7500 -11.7295 -11.7295 -4.8090 -4.8090 -4.6722 -4.6722 -3.0388 -3.0388 -2.8898 -2.8898 -2.7445 -2.7445 -2.7210 -2.7210 -0.0662 -0.0662 0.0303 0.0303 0.0809 0.0809 0.8116 0.8116 0.9467 0.9467 1.2773 1.2773 1.3741 1.3741 2.5696 2.5696 4.5951 4.5951 4.6191 4.6191 4.7021 4.7021 4.7907 4.7907 5.3960 5.3960 5.4910 5.4910 5.8625 5.8625 6.0198 6.0198 6.4084 6.4084 6.5793 6.5793 11.4853 11.4853 12.8237 12.8237 12.9257 12.9257 13.5338 13.5338 13.8658 13.8658 14.2003 14.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 4969 PWs) bands (ev): -18.1170 -18.1170 -18.0685 -18.0685 -15.2713 -15.2713 -14.9961 -14.9961 -11.9318 -11.9318 -11.8967 -11.8967 -11.7788 -11.7788 -11.7645 -11.7645 -4.7958 -4.7958 -4.6996 -4.6996 -3.0667 -3.0667 -2.9036 -2.9036 -2.7775 -2.7775 -2.6222 -2.6222 0.0048 0.0048 0.0641 0.0641 0.2875 0.2875 0.8679 0.8679 0.9723 0.9723 1.2796 1.2796 1.3483 1.3483 2.1019 2.1019 4.5461 4.5461 4.6335 4.6335 4.7888 4.7888 4.9796 4.9796 5.3498 5.3498 5.5310 5.5310 5.6916 5.6916 5.9234 5.9234 6.4238 6.4238 6.5427 6.5427 11.6794 11.6794 12.9714 12.9714 13.0517 13.0517 13.5985 13.5985 13.7900 13.7900 14.1511 14.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4661 ( 4936 PWs) bands (ev): -18.0917 -18.0917 -18.0917 -18.0917 -15.1376 -15.1376 -15.1376 -15.1376 -11.8499 -11.8499 -11.8499 -11.8499 -11.8403 -11.8403 -11.8403 -11.8403 -4.7548 -4.7548 -4.7548 -4.7548 -3.0287 -3.0287 -3.0287 -3.0287 -2.6452 -2.6452 -2.6452 -2.6452 0.0435 0.0435 0.0435 0.0435 0.9202 0.9202 0.9202 0.9202 1.1538 1.1538 1.1538 1.1538 1.3033 1.3033 1.3033 1.3033 4.5371 4.5371 4.5371 4.5371 5.1530 5.1530 5.1530 5.1530 5.3274 5.3274 5.3274 5.3274 5.6875 5.6875 5.6875 5.6875 6.4719 6.4719 6.4719 6.4719 12.3159 12.3159 12.3159 12.3159 13.4984 13.4984 13.4984 13.4984 13.8374 13.8374 13.8374 13.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 4957 PWs) bands (ev): -18.1486 -18.1486 -18.0584 -18.0584 -15.2993 -15.2993 -14.9190 -14.9190 -11.9686 -11.9686 -11.9370 -11.9370 -11.7254 -11.7254 -11.7161 -11.7161 -4.8660 -4.8660 -4.6698 -4.6698 -3.1218 -3.1218 -2.9423 -2.9423 -2.7875 -2.7875 -2.7034 -2.7034 -0.1095 -0.1095 -0.0446 -0.0446 -0.0161 -0.0161 0.8844 0.8844 0.9460 0.9460 1.4002 1.4002 1.4676 1.4676 2.5651 2.5651 4.6425 4.6425 4.7435 4.7435 4.8633 4.8633 4.9082 4.9082 5.4433 5.4433 5.5497 5.5497 5.8986 5.8986 5.9837 5.9837 6.3057 6.3057 6.5530 6.5530 11.4337 11.4337 12.7383 12.7383 13.1952 13.1952 13.3913 13.3913 13.7072 13.7072 13.9239 13.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2331 ( 4963 PWs) bands (ev): -18.1344 -18.1344 -18.0706 -18.0706 -15.2474 -15.2474 -14.9788 -14.9788 -11.9425 -11.9425 -11.9188 -11.9188 -11.7501 -11.7501 -11.7440 -11.7440 -4.8448 -4.8448 -4.7050 -4.7050 -3.1278 -3.1278 -2.9298 -2.9298 -2.8333 -2.8333 -2.6503 -2.6503 -0.1040 -0.1040 -0.0434 -0.0434 0.3040 0.3040 0.9272 0.9272 0.9759 0.9759 1.3970 1.3970 1.4477 1.4477 2.0971 2.0971 4.6967 4.6967 4.7113 4.7113 4.9141 4.9141 5.0797 5.0797 5.4121 5.4121 5.5298 5.5298 5.7652 5.7652 5.9099 5.9099 6.3349 6.3349 6.5095 6.5095 11.6423 11.6423 12.8057 12.8057 13.0737 13.0737 13.4689 13.4689 13.8400 13.8400 14.1180 14.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4661 ( 4970 PWs) bands (ev): -18.1015 -18.1015 -18.1015 -18.1015 -15.1183 -15.1183 -15.1157 -15.1157 -11.9037 -11.9037 -11.8950 -11.8950 -11.7828 -11.7828 -11.7820 -11.7820 -4.8015 -4.8015 -4.7621 -4.7621 -3.0660 -3.0660 -3.0635 -3.0635 -2.7341 -2.7341 -2.6655 -2.6655 -0.0821 -0.0821 -0.0310 -0.0310 0.9346 0.9346 0.9411 0.9411 1.1620 1.1620 1.1765 1.1765 1.4033 1.4033 1.4201 1.4201 4.6842 4.6842 4.7074 4.7074 5.1567 5.1567 5.1963 5.1963 5.3981 5.3981 5.4174 5.4174 5.7069 5.7069 5.7334 5.7334 6.4018 6.4018 6.4274 6.4274 12.2437 12.2437 12.2442 12.2442 13.3615 13.3615 13.3858 13.3858 13.8195 13.8195 13.8431 13.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 4965 PWs) bands (ev): -18.0920 -18.0920 -18.0634 -18.0634 -15.3663 -15.3663 -14.9575 -14.9575 -11.9951 -11.9951 -11.9647 -11.9647 -11.7196 -11.7196 -11.7066 -11.7066 -4.7423 -4.7423 -4.6524 -4.6524 -2.9902 -2.9902 -2.7891 -2.7891 -2.6704 -2.6704 -2.6308 -2.6308 -0.1266 -0.1266 0.1677 0.1677 0.2739 0.2739 0.5902 0.5902 0.6401 0.6401 1.3573 1.3573 1.3764 1.3764 2.5778 2.5778 4.5441 4.5441 4.5921 4.5921 4.6298 4.6298 4.7456 4.7456 5.2974 5.2974 5.3788 5.3788 5.9002 5.9002 5.9946 5.9946 6.1479 6.1479 6.4183 6.4183 11.1982 11.1982 13.2760 13.2760 13.4681 13.4681 13.4942 13.4942 13.9673 13.9673 14.4426 14.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2331 ( 4958 PWs) bands (ev): -18.0869 -18.0869 -18.0666 -18.0666 -15.3099 -15.3099 -15.0211 -15.0211 -11.9758 -11.9758 -11.9527 -11.9527 -11.7389 -11.7389 -11.7293 -11.7293 -4.7387 -4.7387 -4.6646 -4.6646 -2.9949 -2.9949 -2.8222 -2.8222 -2.7122 -2.7122 -2.5475 -2.5475 0.1173 0.1173 0.2141 0.2141 0.3036 0.3036 0.6514 0.6514 0.6953 0.6953 1.3488 1.3488 1.3619 1.3619 2.1114 2.1114 4.4370 4.4370 4.4547 4.4547 4.8626 4.8626 4.9516 4.9516 5.2644 5.2644 5.3769 5.3769 5.7492 5.7492 5.8803 5.8803 6.1795 6.1795 6.3683 6.3683 11.5823 11.5823 13.2223 13.2223 13.3489 13.3489 13.6646 13.6646 13.9297 13.9297 14.4726 14.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.4661 ( 4944 PWs) bands (ev): -18.0758 -18.0758 -18.0758 -18.0758 -15.1710 -15.1710 -15.1669 -15.1669 -11.9516 -11.9516 -11.9386 -11.9386 -11.7588 -11.7588 -11.7583 -11.7583 -4.7335 -4.7335 -4.6784 -4.6784 -2.9766 -2.9766 -2.8964 -2.8964 -2.6913 -2.6913 -2.5094 -2.5094 0.1450 0.1450 0.2392 0.2392 0.7222 0.7222 0.7301 0.7301 1.1134 1.1134 1.1258 1.1258 1.3410 1.3410 1.3463 1.3463 4.3761 4.3761 4.3833 4.3833 5.0920 5.0920 5.1538 5.1538 5.2725 5.2725 5.2912 5.2912 5.6462 5.6462 5.6563 5.6563 6.2492 6.2492 6.2767 6.2767 12.5570 12.5570 12.5590 12.5590 13.3804 13.3804 13.4115 13.4115 13.9680 13.9680 14.0017 14.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4014 ev ! total energy = -345.57728018 Ry Harris-Foulkes estimate = -345.57728019 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.15414764 Ry hartree contribution = 89.58722811 Ry xc contribution = -95.49027905 Ry ewald contribution = -237.52008159 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file BaCO3.save init_run : 1.20s CPU 1.57s WALL ( 1 calls) electrons : 56.58s CPU 58.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 48.00s CPU 49.49s WALL ( 18 calls) sum_band : 7.23s CPU 7.33s WALL ( 18 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.09s CPU 0.09s WALL ( 19 calls) newd : 1.15s CPU 1.19s WALL ( 19 calls) mix_rho : 0.07s CPU 0.07s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 555 calls) cegterg : 46.48s CPU 47.07s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.89s WALL ( 270 calls) addusdens : 0.79s CPU 0.81s WALL ( 18 calls) Called by *egterg: h_psi : 28.45s CPU 28.68s WALL ( 1138 calls) s_psi : 1.72s CPU 1.72s WALL ( 1138 calls) g_psi : 0.04s CPU 0.06s WALL ( 853 calls) cdiaghg : 12.40s CPU 12.56s WALL ( 1123 calls) cegterg:over : 1.70s CPU 1.73s WALL ( 853 calls) cegterg:upda : 1.25s CPU 1.32s WALL ( 853 calls) cegterg:last : 0.43s CPU 0.46s WALL ( 273 calls) cdiaghg:chol : 0.66s CPU 0.75s WALL ( 1123 calls) cdiaghg:inve : 0.48s CPU 0.51s WALL ( 1123 calls) cdiaghg:para : 1.04s CPU 0.93s WALL ( 2246 calls) Called by h_psi: h_psi:vloc : 24.49s CPU 24.65s WALL ( 1138 calls) h_psi:vnl : 3.89s CPU 3.94s WALL ( 1138 calls) add_vuspsi : 2.09s CPU 1.99s WALL ( 1138 calls) General routines calbec : 2.50s CPU 2.62s WALL ( 1408 calls) fft : 0.20s CPU 0.19s WALL ( 573 calls) ffts : 0.03s CPU 0.03s WALL ( 148 calls) fftw : 26.82s CPU 27.19s WALL ( 266260 calls) interpolate : 0.09s CPU 0.08s WALL ( 148 calls) Parallel routines fft_scatter : 8.62s CPU 9.11s WALL ( 266981 calls) PWSCF : 1m 0.50s CPU 1m 4.99s WALL This run was terminated on: 16:31:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=