Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 1:34 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 75 28 8 3423 794 124 Max 76 29 9 3430 809 129 Sum 2725 1039 301 123319 28799 4511 bravais-lattice index = 14 lattice parameter (alat) = 9.5563 a.u. unit-cell volume = 810.0509 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 9.556344 celldm(2)= 1.000000 celldm(3)= 1.071782 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 1.071782 ) 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 0.933026 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 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 ) ( -0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( -0.5358908 ) 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 ) ( -0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( -0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( 0.5358908 ) 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 ) ( -0.5358908 ) 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 ) ( -0.5358908 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1866052), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3732103), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1866052), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3732103), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1866052), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3732103), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1866052), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3732103), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1866052), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3732103), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1866052), wk = 0.1333333 k( 18) = ( 0.1666667 0.4811252 0.3732103), wk = 0.1333333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1866052), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3732103), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.1333333 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.1333333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 Dense grid: 123319 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 28799 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 224, 48) NL pseudopotentials 0.24 Mb ( 112, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3425) G-vector shells 0.01 Mb ( 1551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 224, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 138, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 39.96557, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 34.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 3.5 total cpu time spent up to now is 8.3 secs total energy = -256.11217080 Ry Harris-Foulkes estimate = -256.17657323 Ry estimated scf accuracy < 0.12785795 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 10.9 secs total energy = -256.09269212 Ry Harris-Foulkes estimate = -256.18062766 Ry estimated scf accuracy < 0.18982160 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 3.3 total cpu time spent up to now is 13.3 secs total energy = -256.13706024 Ry Harris-Foulkes estimate = -256.15029077 Ry estimated scf accuracy < 0.03891426 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 2.4 total cpu time spent up to now is 15.4 secs total energy = -256.14414750 Ry Harris-Foulkes estimate = -256.14415576 Ry estimated scf accuracy < 0.00021011 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.25E-07, avg # of iterations = 7.7 total cpu time spent up to now is 19.1 secs total energy = -256.14443418 Ry Harris-Foulkes estimate = -256.14450972 Ry estimated scf accuracy < 0.00025615 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -256.14445887 Ry Harris-Foulkes estimate = -256.14446142 Ry estimated scf accuracy < 0.00000819 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 4.2 total cpu time spent up to now is 24.4 secs total energy = -256.14446380 Ry Harris-Foulkes estimate = -256.14446424 Ry estimated scf accuracy < 0.00000201 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 1.5 total cpu time spent up to now is 26.2 secs total energy = -256.14446376 Ry Harris-Foulkes estimate = -256.14446392 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.1 total cpu time spent up to now is 28.5 secs total energy = -256.14446388 Ry Harris-Foulkes estimate = -256.14446389 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 4.0 total cpu time spent up to now is 31.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3573 PWs) bands (ev): -17.1901 -17.1901 -17.0107 -17.0107 -4.0951 -4.0951 -3.6020 -3.6020 -2.3114 -2.3114 -2.0747 -2.0747 -1.5569 -1.5569 -1.4967 -1.4967 4.8442 4.8442 6.4926 6.4926 6.6789 6.6789 6.7275 6.7275 7.6416 7.6416 7.8482 7.8482 8.3373 8.3373 8.7491 8.7491 9.1267 9.1267 9.5873 9.5873 9.5932 9.5932 10.2073 10.2073 10.8347 10.8347 11.3057 11.3057 13.7071 13.7816 13.7816 14.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1866 ( 3609 PWs) bands (ev): -17.1731 -17.1731 -17.0279 -17.0279 -4.0523 -4.0523 -3.6531 -3.6531 -2.2522 -2.2522 -2.0274 -2.0274 -1.6085 -1.6085 -1.5999 -1.5999 5.2428 5.2428 6.6505 6.6505 6.8619 6.8619 6.8956 6.8956 7.6157 7.6157 7.9016 7.9016 8.3530 8.3530 8.6952 8.6952 8.8363 8.8363 9.0333 9.0333 9.4367 9.4367 9.6199 9.6199 11.3027 11.3027 11.6711 11.6711 12.8224 12.8224 13.3743 13.3743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3732 ( 3597 PWs) bands (ev): -17.1282 -17.1282 -17.0728 -17.0728 -3.9359 -3.9359 -3.7832 -3.7832 -2.0828 -2.0828 -1.9014 -1.9014 -1.8376 -1.8376 -1.7414 -1.7414 6.3553 6.3553 7.0685 7.0685 7.1819 7.1819 7.3229 7.3229 7.4718 7.4718 7.8729 7.8729 8.1690 8.1690 8.2247 8.2247 8.5063 8.5063 8.5512 8.5512 8.6991 8.6991 8.7718 8.7718 11.8709 11.8709 12.0896 12.0896 12.3921 12.3921 12.5933 12.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3591 PWs) bands (ev): -17.1771 -17.1771 -17.0205 -17.0205 -4.0657 -4.0657 -3.6545 -3.6545 -2.2686 -2.2686 -2.0563 -2.0563 -1.6483 -1.6483 -1.5489 -1.5489 5.0077 5.0077 6.5085 6.5085 6.7753 6.7753 6.8947 6.8947 7.5796 7.5796 7.8449 7.8449 8.4835 8.4835 8.5691 8.5691 8.8460 8.8460 9.5786 9.5786 10.0336 10.0336 10.1764 10.1764 10.6369 10.6369 11.5288 11.5288 12.7349 12.7349 13.2117 13.2118 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 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1866 ( 3604 PWs) bands (ev): -17.1621 -17.1621 -17.0354 -17.0354 -4.0336 -4.0336 -3.7003 -3.7003 -2.2385 -2.2385 -1.9902 -1.9902 -1.7554 -1.7554 -1.5609 -1.5609 5.3871 5.3871 6.6672 6.6672 6.8834 6.8834 7.0704 7.0704 7.5303 7.5303 7.9096 7.9096 8.4536 8.4536 8.5044 8.5044 8.7518 8.7518 9.0639 9.0639 9.6463 9.6463 9.7408 9.7408 11.1057 11.1057 11.8018 11.8018 12.3755 12.3755 12.8571 12.8571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3732 ( 3588 PWs) bands (ev): -17.1228 -17.1228 -17.0744 -17.0744 -3.9420 -3.9420 -3.8143 -3.8143 -2.1318 -2.1318 -1.9556 -1.9556 -1.8294 -1.8294 -1.6642 -1.6642 6.4442 6.4442 7.0526 7.0526 7.1491 7.1491 7.3759 7.3759 7.4307 7.4307 7.8760 7.8760 8.1897 8.1897 8.3085 8.3085 8.4907 8.4907 8.6284 8.6284 8.6976 8.6976 8.9169 8.9169 11.8085 11.8085 12.1403 12.1403 12.3030 12.3030 12.5058 12.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3593 PWs) bands (ev): -17.1451 -17.1451 -17.0460 -17.0460 -3.9952 -3.9952 -3.7730 -3.7730 -2.1720 -2.1720 -2.0332 -2.0332 -1.8147 -1.8147 -1.6377 -1.6377 5.2233 5.2233 6.5297 6.5297 6.9128 6.9128 7.3043 7.3043 7.5198 7.5198 8.0320 8.0320 8.2580 8.2580 8.3197 8.3197 8.8218 8.8218 9.5774 9.5774 10.0167 10.0167 10.2000 10.2000 11.1322 11.1322 11.8694 11.8694 12.4118 12.4118 12.7763 12.7763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1866 ( 3599 PWs) bands (ev): -17.1353 -17.1353 -17.0552 -17.0552 -3.9856 -3.9856 -3.8039 -3.8039 -2.2062 -2.2062 -1.9503 -1.9503 -1.8884 -1.8884 -1.6034 -1.6034 5.5952 5.5952 6.6926 6.6926 7.0294 7.0294 7.3159 7.3159 7.5149 7.5149 8.0497 8.0497 8.1680 8.1680 8.3867 8.3867 8.7812 8.7812 9.1015 9.1015 9.6505 9.6505 10.2470 10.2470 10.8538 10.8538 11.9553 11.9553 12.3384 12.3385 12.7446 12.7447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3732 ( 3585 PWs) bands (ev): -17.1101 -17.1101 -17.0794 -17.0794 -3.9476 -3.9476 -3.8770 -3.8770 -2.1823 -2.1823 -2.0725 -2.0725 -1.7501 -1.7501 -1.6278 -1.6278 6.6261 6.6261 7.0811 7.0811 7.1956 7.1956 7.3336 7.3336 7.5821 7.5821 7.9041 7.9041 8.2385 8.2385 8.3380 8.3380 8.5227 8.5227 8.6692 8.6692 8.7891 8.7891 8.9692 8.9692 11.6545 11.6545 12.2838 12.2838 12.4706 12.4706 12.7422 12.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3614 PWs) bands (ev): -17.1202 -17.1202 -17.0676 -17.0676 -3.9294 -3.9294 -3.8639 -3.8639 -2.0936 -2.0936 -2.0689 -2.0689 -1.8632 -1.8632 -1.6870 -1.6870 5.2852 5.2852 6.5462 6.5462 6.9794 6.9794 7.1777 7.1777 7.8923 7.8923 8.1088 8.1088 8.1440 8.1440 8.1811 8.1811 9.0073 9.0073 9.6474 9.6474 9.6913 9.6913 10.1586 10.1586 11.4320 11.4320 12.2392 12.2392 12.2436 12.2436 12.9644 12.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1866 ( 3586 PWs) bands (ev): -17.1148 -17.1148 -17.0722 -17.0722 -3.9391 -3.9391 -3.8777 -3.8777 -2.1913 -2.1913 -1.9853 -1.9853 -1.8875 -1.8875 -1.6311 -1.6311 5.6605 5.6605 6.7099 6.7099 7.1012 7.1012 7.2424 7.2424 7.8169 7.8169 8.0534 8.0534 8.1442 8.1442 8.2132 8.2132 8.9024 8.9024 9.1055 9.1055 9.6082 9.6082 10.2495 10.2495 11.0341 11.0341 11.7613 11.7613 12.4990 12.4990 13.1958 13.1962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3732 ( 3608 PWs) bands (ev): -17.1009 -17.1009 -17.0847 -17.0847 -3.9418 -3.9418 -3.9140 -3.9140 -2.2006 -2.2006 -2.1125 -2.1125 -1.7285 -1.7285 -1.6245 -1.6245 6.6938 6.6938 7.1247 7.1247 7.2915 7.2915 7.3706 7.3706 7.6194 7.6194 7.9716 7.9716 8.2734 8.2734 8.3853 8.3853 8.4681 8.4681 8.6376 8.6376 8.8123 8.8123 8.9169 8.9169 11.6358 11.6358 12.3365 12.3365 12.6663 12.6663 13.0834 13.0834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3604 PWs) bands (ev): -17.1545 -17.1545 -17.0383 -17.0383 -4.0173 -4.0173 -3.7388 -3.7388 -2.2056 -2.2056 -2.0280 -2.0280 -1.7825 -1.7825 -1.6096 -1.6096 5.1857 5.1857 6.5390 6.5390 6.8505 6.8505 7.2923 7.2923 7.4143 7.4143 7.9762 7.9762 8.2922 8.2922 8.4219 8.4219 8.7380 8.7380 9.5823 9.5823 10.1101 10.1101 10.4257 10.4257 10.7796 10.7796 11.9990 11.9990 12.3128 12.3128 12.7701 12.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1866 ( 3594 PWs) bands (ev): -17.1431 -17.1431 -17.0491 -17.0491 -4.0007 -4.0007 -3.7746 -3.7746 -2.2204 -2.2204 -1.9447 -1.9447 -1.8677 -1.8677 -1.5912 -1.5912 5.5587 5.5587 6.6975 6.6975 6.9716 6.9716 7.3415 7.3415 7.3959 7.3959 8.0166 8.0166 8.1758 8.1758 8.5186 8.5186 8.7172 8.7172 9.1175 9.1175 9.6712 9.6712 10.1918 10.1918 10.8478 10.8478 12.0423 12.0423 12.2092 12.2092 12.4657 12.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3732 ( 3574 PWs) bands (ev): -17.1137 -17.1137 -17.0777 -17.0777 -3.9470 -3.9470 -3.8600 -3.8600 -2.1876 -2.1876 -2.0220 -2.0220 -1.7878 -1.7878 -1.6232 -1.6232 6.5970 6.5970 7.0595 7.0595 7.1668 7.1668 7.3362 7.3362 7.5326 7.5326 7.9131 7.9131 8.2210 8.2210 8.3789 8.3789 8.5220 8.5220 8.6792 8.6792 8.7472 8.7472 8.9796 8.9796 11.5421 11.5421 11.9978 11.9978 12.5483 12.5483 12.5984 12.5984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3585 PWs) bands (ev): -17.1216 -17.1216 -17.0662 -17.0662 -3.9518 -3.9518 -3.8419 -3.8419 -2.1584 -2.1584 -1.9993 -1.9993 -1.8799 -1.8799 -1.6700 -1.6700 5.2986 5.2986 6.5800 6.5800 6.9499 6.9499 7.1523 7.1523 7.8397 7.8397 8.0251 8.0251 8.0573 8.0573 8.1540 8.1540 8.9831 8.9831 9.6229 9.6229 10.0601 10.0601 10.3239 10.3239 11.7273 11.7273 11.9529 11.9529 12.2027 12.2027 12.9839 12.9847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1866 ( 3590 PWs) bands (ev): -17.1159 -17.1159 -17.0711 -17.0711 -3.9518 -3.9518 -3.8634 -3.8634 -2.2190 -2.2190 -1.9509 -1.9509 -1.8917 -1.8917 -1.6346 -1.6346 5.6774 5.6774 6.7383 6.7383 7.0761 7.0761 7.2117 7.2117 7.7880 7.7880 7.9974 7.9974 8.1332 8.1332 8.2246 8.2246 8.8966 8.8966 9.1912 9.1912 9.6564 9.6564 10.4152 10.4152 10.8850 10.8850 12.0210 12.0210 12.2468 12.2468 12.6164 12.6164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3732 ( 3586 PWs) bands (ev): -17.1014 -17.1014 -17.0842 -17.0842 -3.9428 -3.9428 -3.9077 -3.9077 -2.2487 -2.2487 -2.0369 -2.0369 -1.7947 -1.7947 -1.5972 -1.5972 6.7322 6.7322 7.1222 7.1222 7.2717 7.2717 7.3546 7.3546 7.6685 7.6685 8.0224 8.0224 8.2630 8.2630 8.4131 8.4131 8.5041 8.5041 8.6924 8.6924 8.7862 8.7862 8.9353 8.9353 11.1937 11.1937 11.7899 11.7899 12.7648 12.7648 12.9298 12.9298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3588 PWs) bands (ev): -17.0935 -17.0935 -17.0926 -17.0926 -3.9316 -3.9316 -3.8754 -3.8754 -2.1809 -2.1809 -1.9356 -1.9356 -1.9313 -1.9313 -1.6782 -1.6782 5.3357 5.3357 6.6258 6.6258 6.9583 6.9583 7.0628 7.0628 7.8695 7.8695 7.9112 7.9112 7.9687 7.9687 8.1917 8.1917 9.0427 9.0427 9.6290 9.6290 10.0855 10.0855 11.1537 11.1537 11.2413 11.2413 12.2196 12.2196 12.8664 12.8664 12.9181 12.9703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1866 ( 3573 PWs) bands (ev): -17.0930 -17.0930 -17.0922 -17.0922 -3.9282 -3.9282 -3.8984 -3.8984 -2.2456 -2.2456 -1.9158 -1.9158 -1.9072 -1.9072 -1.6515 -1.6515 5.7201 5.7201 6.7818 6.7818 7.0892 7.0892 7.1552 7.1552 7.9051 7.9051 7.9864 7.9864 8.0378 8.0378 8.1701 8.1701 8.9507 8.9507 9.2690 9.2690 9.6814 9.6814 10.7312 10.7312 11.1796 11.1796 11.1924 11.1924 12.6509 12.6509 12.6766 12.6766 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 0.0363 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3732 ( 3603 PWs) bands (ev): -17.0923 -17.0923 -17.0914 -17.0914 -3.9346 -3.9346 -3.9241 -3.9241 -2.2927 -2.2927 -1.9557 -1.9557 -1.8848 -1.8848 -1.5771 -1.5771 6.7933 6.7933 7.1729 7.1729 7.3030 7.3030 7.3591 7.3591 7.7905 7.7905 8.1610 8.1610 8.2709 8.2709 8.3255 8.3255 8.6030 8.6030 8.7190 8.7190 8.7902 8.7902 8.8996 8.8996 10.9554 10.9554 11.1847 11.1847 12.8879 12.8879 13.0285 13.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6866 ev ! total energy = -256.14446389 Ry Harris-Foulkes estimate = -256.14446389 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.91091142 Ry hartree contribution = 35.43331584 Ry xc contribution = -88.17553076 Ry ewald contribution = -189.49132216 Ry smearing contrib. (-TS) = -0.00001539 Ry convergence has been achieved in 10 iterations Writing output data file BaPt.save init_run : 1.00s CPU 1.11s WALL ( 1 calls) electrons : 26.93s CPU 28.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 21.47s CPU 21.92s WALL ( 11 calls) sum_band : 4.24s CPU 4.64s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.20s CPU 1.61s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 483 calls) cegterg : 20.47s CPU 20.83s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.08s CPU 0.97s WALL ( 231 calls) addusdens : 0.90s CPU 1.24s WALL ( 11 calls) Called by *egterg: h_psi : 12.92s CPU 13.17s WALL ( 1131 calls) s_psi : 0.83s CPU 0.87s WALL ( 1131 calls) g_psi : 0.03s CPU 0.03s WALL ( 879 calls) cdiaghg : 5.59s CPU 5.51s WALL ( 1089 calls) cegterg:over : 0.58s CPU 0.58s WALL ( 879 calls) cegterg:upda : 0.41s CPU 0.48s WALL ( 879 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 252 calls) cdiaghg:chol : 0.27s CPU 0.32s WALL ( 1089 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 1089 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 2178 calls) Called by h_psi: h_psi:vloc : 10.98s CPU 11.24s WALL ( 1131 calls) h_psi:vnl : 1.90s CPU 1.90s WALL ( 1131 calls) add_vuspsi : 1.10s CPU 0.98s WALL ( 1131 calls) General routines calbec : 1.02s CPU 1.16s WALL ( 1362 calls) fft : 0.19s CPU 0.21s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 11.77s CPU 12.11s WALL ( 151568 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 4.51s CPU 4.60s WALL ( 151991 calls) PWSCF : 30.66s CPU 33.31s WALL This run was terminated on: 14: 2: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=