Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:57:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 136 66 18 7730 2661 390 Max 137 67 19 7733 2677 395 Sum 4927 2407 673 278371 96053 14095 bravais-lattice index = 14 lattice parameter (alat) = 11.4291 a.u. unit-cell volume = 1295.6717 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 545.0000 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)= 11.429063 celldm(2)= 1.000000 celldm(3)= 1.002149 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 1.002149 ) 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 0.997855 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Pd 18.00 106.42000 Pd( 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 ) ( -0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( -0.5010747 ) 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 ) ( -0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( -0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( 0.5010747 ) 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 ) ( -0.5010747 ) 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 ) ( -0.5010747 ) 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 0.2494638), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4989276), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2494638), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4989276), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2494638), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4989276), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2494638), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4989276), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2494638), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4989276), 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: 278371 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 96053 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 692, 96) NL pseudopotentials 0.94 Mb ( 346, 178) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7733) G-vector shells 0.03 Mb ( 3413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.05 Mb ( 692, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.52 Mb ( 178, 2, 96) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 79.95251, renormalised to 80.00000 Starting wfc are 92 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.4 secs per-process dynamical memory: 85.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 12.9 secs total energy = -845.96497451 Ry Harris-Foulkes estimate = -846.86088145 Ry estimated scf accuracy < 1.20406456 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.3 total cpu time spent up to now is 21.3 secs total energy = -844.34391887 Ry Harris-Foulkes estimate = -847.74066326 Ry estimated scf accuracy < 12.70509468 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.4 total cpu time spent up to now is 29.0 secs total energy = -846.53818909 Ry Harris-Foulkes estimate = -846.61526927 Ry estimated scf accuracy < 0.34086174 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 1.9 total cpu time spent up to now is 34.5 secs total energy = -846.54374359 Ry Harris-Foulkes estimate = -846.55757654 Ry estimated scf accuracy < 0.07409731 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-05, avg # of iterations = 1.9 total cpu time spent up to now is 40.1 secs total energy = -846.54062571 Ry Harris-Foulkes estimate = -846.54737710 Ry estimated scf accuracy < 0.01964482 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46.5 secs total energy = -846.54402587 Ry Harris-Foulkes estimate = -846.54402078 Ry estimated scf accuracy < 0.00007862 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 4.1 total cpu time spent up to now is 54.4 secs total energy = -846.54402942 Ry Harris-Foulkes estimate = -846.54407044 Ry estimated scf accuracy < 0.00011277 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.4 secs total energy = -846.54404434 Ry Harris-Foulkes estimate = -846.54404455 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 68.8 secs total energy = -846.54404463 Ry Harris-Foulkes estimate = -846.54404466 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-11, avg # of iterations = 2.5 total cpu time spent up to now is 75.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12011 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0984 -45.0984 -45.0981 -45.0981 -44.3326 -44.3326 -44.3221 -44.3221 -40.6796 -40.6796 -40.6792 -40.6792 -40.5893 -40.5893 -40.5890 -40.5890 -20.0704 -20.0704 -20.0419 -20.0419 -16.4237 -16.4237 -16.3816 -16.3816 -16.2529 -16.2529 -16.2226 -16.2226 -16.2012 -16.2012 -16.1670 -16.1670 -6.7978 -6.7978 -6.6782 -6.6782 -4.8863 -4.8863 -4.7634 -4.7634 -4.6734 -4.6734 -4.6238 -4.6238 1.4909 1.4909 2.7552 2.7552 3.4134 3.4134 3.4867 3.4867 3.8139 3.8139 3.9447 3.9447 4.6669 4.6669 4.9696 4.9696 5.0295 5.0295 5.0583 5.0583 5.3929 5.3929 5.4420 5.4420 6.5216 6.5216 6.6124 6.6124 6.6425 6.6425 6.8480 6.8480 9.1430 9.1430 9.4822 9.4822 10.2834 10.2834 10.8115 10.8115 10.9018 10.9018 11.4622 11.4622 11.5224 11.5224 12.5552 12.5552 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2495 ( 11970 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0981 -45.0981 -44.3311 -44.3311 -44.3237 -44.3237 -40.6795 -40.6795 -40.6793 -40.6793 -40.5891 -40.5891 -40.5890 -40.5890 -20.0641 -20.0641 -20.0440 -20.0440 -16.4127 -16.4127 -16.3836 -16.3836 -16.2452 -16.2452 -16.2193 -16.2193 -16.2043 -16.2043 -16.1839 -16.1839 -6.7966 -6.7966 -6.7119 -6.7119 -4.8975 -4.8975 -4.7507 -4.7507 -4.7450 -4.7450 -4.6464 -4.6464 1.6886 1.6886 2.5803 2.5803 3.4528 3.4528 3.5314 3.5314 3.7366 3.7366 3.8537 3.8537 4.9293 4.9293 5.1924 5.1924 5.2016 5.2016 5.3181 5.3181 5.4827 5.4827 5.6125 5.6125 6.4672 6.4672 6.5833 6.5833 6.5850 6.5850 6.7698 6.7698 9.0054 9.0054 9.3413 9.3413 10.7671 10.7671 10.8169 10.8169 10.8998 10.8998 11.5314 11.5314 11.5853 11.5854 11.6862 11.6862 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4989 ( 12090 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0983 -45.0983 -45.0983 -45.0983 -44.3274 -44.3274 -44.3274 -44.3274 -40.6795 -40.6795 -40.6795 -40.6795 -40.5892 -40.5892 -40.5892 -40.5892 -20.0519 -20.0519 -20.0519 -20.0519 -16.3937 -16.3937 -16.3937 -16.3937 -16.2196 -16.2196 -16.2196 -16.2196 -16.2120 -16.2120 -16.2120 -16.2120 -6.7708 -6.7708 -6.7708 -6.7708 -4.8663 -4.8663 -4.8663 -4.8663 -4.6978 -4.6978 -4.6978 -4.6978 2.1398 2.1398 2.1398 2.1398 3.5765 3.5765 3.5765 3.5765 3.6711 3.6711 3.6711 3.6711 5.2084 5.2084 5.2084 5.2084 5.4286 5.4286 5.4286 5.4286 5.9337 5.9337 5.9337 5.9337 6.4665 6.4665 6.4665 6.4665 6.6224 6.6224 6.6224 6.6224 9.2135 9.2135 9.2135 9.2135 10.3430 10.3430 10.3430 10.3430 11.0793 11.0793 11.0793 11.0793 11.1526 11.1526 11.1526 11.1526 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 11974 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0981 -45.0981 -44.3326 -44.3326 -44.3221 -44.3221 -40.6795 -40.6795 -40.6793 -40.6793 -40.5891 -40.5891 -40.5890 -40.5890 -20.0678 -20.0678 -20.0440 -20.0440 -16.4238 -16.4238 -16.3814 -16.3814 -16.2529 -16.2529 -16.2224 -16.2224 -16.2012 -16.2012 -16.1669 -16.1669 -6.7914 -6.7914 -6.6932 -6.6932 -4.8759 -4.8759 -4.7729 -4.7729 -4.6904 -4.6904 -4.6430 -4.6430 1.7524 1.7524 2.9166 2.9166 3.2656 3.2656 3.5053 3.5053 3.7644 3.7644 3.9083 3.9083 4.6849 4.6849 4.9200 4.9200 5.0212 5.0212 5.0829 5.0829 5.3822 5.3822 5.4465 5.4465 6.2971 6.2971 6.5144 6.5144 6.6465 6.6465 6.9194 6.9194 9.4875 9.4875 9.7737 9.7737 10.5706 10.5706 10.6516 10.6516 10.6982 10.6982 11.4571 11.4571 11.7287 11.7287 11.9158 11.9158 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2495 ( 12000 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3311 -44.3311 -44.3237 -44.3237 -40.6795 -40.6795 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0622 -20.0622 -20.0453 -20.0453 -16.4128 -16.4128 -16.3836 -16.3836 -16.2453 -16.2453 -16.2193 -16.2193 -16.2043 -16.2043 -16.1839 -16.1839 -6.7936 -6.7936 -6.7240 -6.7240 -4.8973 -4.8973 -4.7852 -4.7852 -4.7345 -4.7345 -4.6543 -4.6543 1.9335 1.9335 2.7587 2.7587 3.3230 3.3230 3.5398 3.5398 3.6743 3.6743 3.8273 3.8273 4.9413 4.9413 5.1135 5.1135 5.2718 5.2718 5.3204 5.3204 5.4868 5.4868 5.6049 5.6049 6.2654 6.2654 6.4724 6.4724 6.6026 6.6026 6.8218 6.8218 9.1991 9.1991 9.6427 9.6427 10.5713 10.5713 10.7345 10.7345 11.0397 11.0397 11.3690 11.3690 11.4294 11.4294 11.6676 11.6676 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4989 ( 11990 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3274 -44.3274 -44.3274 -44.3274 -40.6795 -40.6795 -40.6795 -40.6795 -40.5891 -40.5891 -40.5891 -40.5891 -20.0516 -20.0516 -20.0516 -20.0516 -16.3936 -16.3936 -16.3936 -16.3936 -16.2195 -16.2195 -16.2195 -16.2195 -16.2118 -16.2118 -16.2118 -16.2118 -6.7756 -6.7756 -6.7756 -6.7756 -4.8811 -4.8811 -4.8811 -4.8811 -4.6972 -4.6972 -4.6972 -4.6972 2.3504 2.3504 2.3504 2.3504 3.4736 3.4736 3.4736 3.4736 3.6731 3.6731 3.6731 3.6731 5.2087 5.2087 5.2087 5.2087 5.4256 5.4256 5.4256 5.4256 5.9160 5.9160 5.9160 5.9160 6.3953 6.3953 6.3953 6.3953 6.6480 6.6480 6.6480 6.6480 9.0875 9.0875 9.0875 9.0875 10.5523 10.5523 10.5523 10.5523 10.9968 10.9968 10.9968 10.9968 11.3542 11.3542 11.3542 11.3542 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11994 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3326 -44.3326 -44.3221 -44.3221 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0619 -20.0619 -20.0491 -20.0491 -16.4238 -16.4238 -16.3814 -16.3814 -16.2530 -16.2530 -16.2224 -16.2224 -16.2013 -16.2013 -16.1669 -16.1669 -6.7742 -6.7742 -6.7245 -6.7245 -4.8485 -4.8485 -4.7957 -4.7957 -4.7311 -4.7311 -4.6617 -4.6617 2.3396 2.3396 2.9322 2.9322 3.2011 3.2011 3.5315 3.5315 3.6489 3.6489 3.8922 3.8922 4.7248 4.7248 4.8517 4.8517 5.0001 5.0001 5.0946 5.0946 5.3559 5.3559 5.4701 5.4701 5.9571 5.9571 6.3250 6.3250 6.6507 6.6507 7.1770 7.1770 9.5790 9.5790 9.8811 9.8811 10.2609 10.2609 10.3665 10.3665 10.4656 10.4656 10.6811 10.6811 11.1992 11.1992 11.9129 11.9129 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2495 ( 12019 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3311 -44.3311 -44.3237 -44.3237 -40.6795 -40.6795 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0579 -20.0579 -20.0488 -20.0488 -16.4129 -16.4129 -16.3835 -16.3835 -16.2454 -16.2454 -16.2193 -16.2193 -16.2044 -16.2044 -16.1839 -16.1839 -6.7838 -6.7838 -6.7485 -6.7485 -4.8919 -4.8919 -4.8312 -4.8312 -4.7305 -4.7305 -4.6675 -4.6675 2.4752 2.4752 3.0222 3.0222 3.1165 3.1165 3.4203 3.4203 3.6466 3.6466 3.8315 3.8315 4.9637 4.9637 5.0593 5.0593 5.2812 5.2812 5.3566 5.3566 5.4909 5.4909 5.5904 5.5904 5.9306 5.9306 6.2225 6.2225 6.6556 6.6556 7.0330 7.0330 9.1691 9.1691 9.6482 9.6482 10.2527 10.2527 10.5372 10.5372 10.5936 10.5936 10.7412 10.7412 11.0603 11.0603 11.5030 11.5030 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4989 ( 12006 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3274 -44.3274 -44.3274 -44.3274 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0512 -20.0512 -20.0512 -20.0512 -16.3936 -16.3936 -16.3936 -16.3936 -16.2195 -16.2195 -16.2195 -16.2195 -16.2118 -16.2118 -16.2118 -16.2118 -6.7833 -6.7833 -6.7833 -6.7833 -4.9035 -4.9035 -4.9035 -4.9035 -4.6972 -4.6972 -4.6972 -4.6972 2.8031 2.8031 2.8031 2.8031 3.2125 3.2125 3.2125 3.2125 3.7217 3.7217 3.7217 3.7217 5.2100 5.2100 5.2100 5.2100 5.4197 5.4197 5.4197 5.4197 5.8845 5.8845 5.8845 5.8845 6.1655 6.1655 6.1655 6.1655 6.7800 6.7800 6.7800 6.7800 8.8643 8.8643 8.8643 8.8643 10.2617 10.2617 10.2617 10.2617 10.6048 10.6048 10.6048 10.6048 11.5691 11.5691 11.5691 11.5691 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 12003 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3326 -44.3326 -44.3221 -44.3221 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0633 -20.0633 -20.0478 -20.0478 -16.4239 -16.4239 -16.3814 -16.3814 -16.2530 -16.2530 -16.2223 -16.2223 -16.2013 -16.2013 -16.1669 -16.1669 -6.7791 -6.7791 -6.7168 -6.7168 -4.8576 -4.8576 -4.7876 -4.7876 -4.7194 -4.7194 -4.6621 -4.6621 2.1753 2.1753 3.0392 3.0392 3.1429 3.1429 3.5635 3.5635 3.6520 3.6520 3.8944 3.8944 4.7100 4.7100 4.8598 4.8598 5.0090 5.0090 5.1166 5.1166 5.3368 5.3368 5.4765 5.4765 6.1699 6.1699 6.2122 6.2122 6.7335 6.7335 6.9205 6.9205 9.5663 9.5663 10.3216 10.3216 10.3342 10.3342 10.4409 10.4409 10.6201 10.6201 10.6776 10.6776 11.0724 11.0724 11.8857 11.8857 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2495 ( 12015 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3311 -44.3311 -44.3237 -44.3237 -40.6795 -40.6795 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0589 -20.0589 -20.0479 -20.0479 -16.4129 -16.4129 -16.3835 -16.3835 -16.2454 -16.2454 -16.2193 -16.2193 -16.2044 -16.2044 -16.1838 -16.1838 -6.7868 -6.7868 -6.7426 -6.7426 -4.8957 -4.8957 -4.8180 -4.8180 -4.7323 -4.7323 -4.6657 -4.6657 2.3256 2.3256 3.0218 3.0218 3.1252 3.1252 3.4980 3.4980 3.6208 3.6208 3.8363 3.8363 4.9495 4.9495 5.0777 5.0777 5.2988 5.2988 5.3321 5.3321 5.4930 5.4930 5.5941 5.5941 6.1134 6.1134 6.2153 6.2153 6.6446 6.6446 6.8051 6.8051 9.3668 9.3668 9.6975 9.6975 10.3460 10.3460 10.5947 10.5947 10.6943 10.6943 10.7636 10.7636 11.1865 11.1865 11.7524 11.7524 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4989 ( 12012 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3274 -44.3274 -44.3274 -44.3274 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0513 -20.0513 -20.0513 -20.0513 -16.3937 -16.3937 -16.3936 -16.3936 -16.2195 -16.2195 -16.2194 -16.2194 -16.2120 -16.2120 -16.2117 -16.2117 -6.7834 -6.7834 -6.7801 -6.7801 -4.9159 -4.9159 -4.8795 -4.8795 -4.7153 -4.7153 -4.6824 -4.6824 2.6771 2.6771 2.6830 2.6830 3.2783 3.2783 3.3256 3.3256 3.6621 3.6621 3.7567 3.7567 5.1936 5.1936 5.2260 5.2260 5.4083 5.4083 5.4356 5.4356 5.9044 5.9044 5.9147 5.9147 6.2702 6.2702 6.2850 6.2850 6.5841 6.5841 6.6351 6.6351 8.9804 8.9804 8.9912 8.9912 10.3435 10.3435 10.4021 10.4021 10.6492 10.6492 10.7150 10.7150 11.5476 11.5476 11.5541 11.5541 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 12005 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3326 -44.3326 -44.3221 -44.3221 -40.6794 -40.6794 -40.6794 -40.6794 -40.5892 -40.5892 -40.5891 -40.5891 -20.0584 -20.0584 -20.0523 -20.0523 -16.4239 -16.4239 -16.3813 -16.3813 -16.2531 -16.2531 -16.2223 -16.2223 -16.2013 -16.2013 -16.1669 -16.1669 -6.7626 -6.7626 -6.7402 -6.7402 -4.8413 -4.8413 -4.7992 -4.7992 -4.7401 -4.7401 -4.6730 -4.6730 2.5274 2.5274 2.9362 2.9362 3.2283 3.2283 3.5134 3.5134 3.6740 3.6740 3.8619 3.8619 4.7239 4.7239 4.8292 4.8292 4.9899 4.9899 5.1531 5.1531 5.2945 5.2945 5.4959 5.4959 5.9928 5.9928 6.3181 6.3181 6.4876 6.4876 6.9527 6.9527 9.6998 9.6998 10.0835 10.0835 10.1700 10.1700 10.2857 10.2857 10.4078 10.4078 10.4816 10.4816 11.1391 11.1391 12.3093 12.3093 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2495 ( 11999 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3311 -44.3311 -44.3237 -44.3237 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0553 -20.0553 -20.0511 -20.0511 -16.4130 -16.4130 -16.3835 -16.3835 -16.2455 -16.2455 -16.2192 -16.2192 -16.2044 -16.2044 -16.1838 -16.1838 -6.7764 -6.7764 -6.7602 -6.7602 -4.8946 -4.8946 -4.8358 -4.8358 -4.7322 -4.7322 -4.6737 -4.6737 2.6404 2.6404 3.0265 3.0265 3.2405 3.2405 3.3282 3.3282 3.6687 3.6687 3.8183 3.8183 4.9441 4.9441 5.0779 5.0779 5.2983 5.2983 5.3538 5.3538 5.4918 5.4918 5.5726 5.5726 5.9950 5.9950 6.2173 6.2173 6.4304 6.4304 6.8029 6.8029 9.4276 9.4276 9.7077 9.7077 10.2195 10.2195 10.2906 10.2906 10.5263 10.5263 10.5582 10.5582 10.9361 10.9361 11.9662 11.9662 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4989 ( 12014 PWs) bands (ev): -76.2635 -76.2635 -76.2635 -76.2635 -45.0982 -45.0982 -45.0982 -45.0982 -44.3274 -44.3274 -44.3274 -44.3274 -40.6794 -40.6794 -40.6794 -40.6794 -40.5891 -40.5891 -40.5891 -40.5891 -20.0511 -20.0511 -20.0510 -20.0510 -16.3937 -16.3937 -16.3935 -16.3935 -16.2196 -16.2196 -16.2194 -16.2194 -16.2120 -16.2120 -16.2116 -16.2116 -6.7882 -6.7882 -6.7828 -6.7828 -4.9347 -4.9347 -4.8777 -4.8777 -4.7273 -4.7273 -4.6759 -4.6759 2.9107 2.9107 2.9840 2.9840 3.1582 3.1582 3.2029 3.2029 3.6766 3.6766 3.7669 3.7669 5.1838 5.1838 5.2414 5.2414 5.3917 5.3917 5.4476 5.4476 5.9475 5.9475 5.9562 5.9562 6.1265 6.1265 6.1385 6.1385 6.4798 6.4798 6.5841 6.5841 8.9807 8.9807 8.9978 8.9978 10.1868 10.1868 10.2285 10.2285 10.3921 10.3921 10.4340 10.4340 11.4804 11.4804 11.5387 11.5387 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4165 ev ! total energy = -846.54404464 Ry Harris-Foulkes estimate = -846.54404464 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -520.00200083 Ry hartree contribution = 283.85526800 Ry xc contribution = -136.23970786 Ry ewald contribution = -474.15760395 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaNaH3Pd.save init_run : 2.52s CPU 2.79s WALL ( 1 calls) electrons : 66.82s CPU 69.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.63s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 54.37s CPU 54.84s WALL ( 10 calls) sum_band : 9.98s CPU 11.19s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.18s CPU 0.17s WALL ( 11 calls) newd : 2.24s CPU 3.87s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 315 calls) cegterg : 51.90s CPU 52.34s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 150 calls) addusdens : 1.65s CPU 2.78s WALL ( 10 calls) Called by *egterg: h_psi : 34.04s CPU 34.41s WALL ( 650 calls) s_psi : 2.04s CPU 2.08s WALL ( 650 calls) g_psi : 0.11s CPU 0.10s WALL ( 485 calls) cdiaghg : 9.02s CPU 9.11s WALL ( 635 calls) cegterg:over : 2.69s CPU 2.65s WALL ( 485 calls) cegterg:upda : 2.20s CPU 2.26s WALL ( 485 calls) cegterg:last : 0.82s CPU 0.83s WALL ( 150 calls) cdiaghg:chol : 0.54s CPU 0.56s WALL ( 635 calls) cdiaghg:inve : 0.39s CPU 0.41s WALL ( 635 calls) cdiaghg:para : 0.72s CPU 0.70s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 29.56s CPU 29.91s WALL ( 650 calls) h_psi:vnl : 4.33s CPU 4.35s WALL ( 650 calls) add_vuspsi : 2.12s CPU 2.19s WALL ( 650 calls) General routines calbec : 2.97s CPU 2.93s WALL ( 800 calls) fft : 0.39s CPU 0.43s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 31.70s CPU 32.13s WALL ( 182472 calls) interpolate : 0.12s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 10.36s CPU 10.57s WALL ( 182881 calls) PWSCF : 1m14.11s CPU 1m18.87s WALL This run was terminated on: 13:58:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=