Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:19 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 31 23 7 1734 1167 179 Max 33 24 8 1739 1198 185 Sum 1123 859 253 62515 42609 6555 bravais-lattice index = 14 lattice parameter (alat) = 8.2619 a.u. unit-cell volume = 1013.5341 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 8.261882 celldm(2)= 1.000000 celldm(3)= 2.075252 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 2.075252 ) 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 0.481869 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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 ) ( 1.0376258 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1606231), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1606231), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1606231), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1606231), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1606231), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1606231), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1606231), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1606231), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 62515 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 42609 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 322, 62) NL pseudopotentials 0.41 Mb ( 161, 166) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1737) G-vector shells 0.01 Mb ( 858) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 322, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 166, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.96501, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs total energy = -412.21860595 Ry Harris-Foulkes estimate = -412.33432614 Ry estimated scf accuracy < 0.17047865 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.3 total cpu time spent up to now is 11.8 secs total energy = -412.19389458 Ry Harris-Foulkes estimate = -412.43811324 Ry estimated scf accuracy < 0.64052654 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs total energy = -412.29729624 Ry Harris-Foulkes estimate = -412.30872481 Ry estimated scf accuracy < 0.02687745 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-05, avg # of iterations = 2.9 total cpu time spent up to now is 16.8 secs total energy = -412.30392726 Ry Harris-Foulkes estimate = -412.30509011 Ry estimated scf accuracy < 0.00404269 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -412.30458821 Ry Harris-Foulkes estimate = -412.30464162 Ry estimated scf accuracy < 0.00016136 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 4.8 total cpu time spent up to now is 22.3 secs total energy = -412.30463106 Ry Harris-Foulkes estimate = -412.30463167 Ry estimated scf accuracy < 0.00000408 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.5 total cpu time spent up to now is 25.1 secs total energy = -412.30463225 Ry Harris-Foulkes estimate = -412.30463232 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 2.8 total cpu time spent up to now is 27.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -18.5963 -18.5963 -18.5793 -18.5793 -5.3741 -5.3741 -5.1691 -5.1691 -3.7449 -3.7449 -3.1935 -3.1935 -3.0851 -3.0851 -3.0448 -3.0448 -1.7589 -1.7589 -0.6226 -0.6226 5.3800 5.3800 5.4579 5.4579 5.5738 5.5738 5.6631 5.6631 5.6693 5.6693 6.0731 6.0731 6.2745 6.2745 6.3326 6.3326 6.3638 6.3638 6.4928 6.4928 6.5601 6.5601 8.0613 8.0613 8.7288 8.7288 8.7332 8.7332 9.3537 9.3537 9.4244 9.4244 9.6378 9.6378 9.9141 9.9141 10.2005 10.2005 11.2005 11.2006 11.2289 11.2290 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 0.1502 0.1502 0.0010 0.0010 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 0.1606 ( 5347 PWs) bands (ev): -18.5921 -18.5921 -18.5836 -18.5836 -5.3188 -5.3188 -5.2159 -5.2159 -3.6582 -3.6582 -3.4029 -3.4029 -3.0751 -3.0751 -3.0549 -3.0549 -1.4175 -1.4175 -0.8705 -0.8705 5.4283 5.4283 5.5122 5.5122 5.5252 5.5252 5.6168 5.6168 5.8686 5.8686 6.0497 6.0497 6.3048 6.3048 6.3300 6.3300 6.3931 6.3931 6.4573 6.4573 6.6797 6.6797 7.3593 7.3593 8.8471 8.8471 8.8623 8.8623 9.1420 9.1420 9.1895 9.1895 10.0049 10.0049 10.1647 10.1647 10.5183 10.5183 11.4813 11.4813 11.5264 11.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5329 PWs) bands (ev): -18.5882 -18.5882 -18.5718 -18.5718 -5.3666 -5.3666 -5.2063 -5.2063 -3.7229 -3.7229 -3.2795 -3.2795 -3.1597 -3.1597 -3.1165 -3.1165 -1.5225 -1.5225 -0.7066 -0.7066 5.3816 5.3816 5.4249 5.4249 5.5129 5.5129 5.6890 5.6890 5.7985 5.7985 6.1101 6.1101 6.3051 6.3051 6.3341 6.3341 6.3718 6.3718 6.5263 6.5263 6.6418 6.6418 7.7629 7.7629 7.9147 7.9147 8.0529 8.0529 8.6201 8.6201 8.7652 8.7652 9.9756 9.9756 10.4426 10.4426 11.0440 11.0440 11.3621 11.3621 11.9712 11.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1606 ( 5331 PWs) bands (ev): -18.5841 -18.5841 -18.5759 -18.5759 -5.3227 -5.3227 -5.2423 -5.2423 -3.6436 -3.6436 -3.4274 -3.4274 -3.1566 -3.1566 -3.1308 -3.1308 -1.2798 -1.2798 -0.8815 -0.8815 5.3450 5.3450 5.3853 5.3853 5.5509 5.5509 5.6433 5.6433 5.9450 5.9450 6.0705 6.0705 6.3169 6.3169 6.3307 6.3307 6.4166 6.4166 6.4876 6.4876 6.8409 6.8409 7.3894 7.3894 7.9237 7.9237 8.0862 8.0862 8.6581 8.6581 8.7314 8.7314 10.3083 10.3083 10.7475 10.7475 10.9875 10.9875 11.2616 11.2616 11.7900 11.7984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5352 PWs) bands (ev): -18.5698 -18.5698 -18.5546 -18.5546 -5.3666 -5.3666 -5.2956 -5.2956 -3.6595 -3.6595 -3.5050 -3.5050 -3.2491 -3.2491 -3.1741 -3.1741 -1.1430 -1.1430 -0.8334 -0.8334 4.8659 4.8659 5.3004 5.3004 5.6924 5.6924 5.8330 5.8330 5.8790 5.8790 6.1424 6.1424 6.2712 6.2712 6.3456 6.3456 6.4023 6.4023 6.5114 6.5114 6.8207 6.8207 7.1013 7.1013 7.2474 7.2474 7.7536 7.7536 7.8756 7.8756 8.3303 8.3303 9.8714 9.8714 10.1224 10.1224 10.9948 10.9948 12.2898 12.2898 12.4746 12.4746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1606 ( 5314 PWs) bands (ev): -18.5660 -18.5660 -18.5584 -18.5584 -5.3455 -5.3455 -5.3101 -5.3101 -3.6118 -3.6118 -3.5276 -3.5276 -3.2585 -3.2585 -3.2285 -3.2285 -1.0450 -1.0450 -0.8919 -0.8919 4.9324 4.9324 5.1386 5.1386 5.7346 5.7346 5.8161 5.8161 5.9558 5.9558 6.0792 6.0792 6.3006 6.3006 6.3343 6.3343 6.4431 6.4431 6.4975 6.4975 6.8382 6.8382 6.9486 6.9486 7.5095 7.5095 7.7305 7.7305 7.9773 7.9773 8.2056 8.2056 9.9382 9.9382 10.0144 10.0144 11.1149 11.1149 11.5746 11.5746 12.4871 12.4872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5356 PWs) bands (ev): -18.5549 -18.5549 -18.5408 -18.5408 -5.3898 -5.3898 -5.3655 -5.3655 -3.6779 -3.6779 -3.5701 -3.5701 -3.2997 -3.2997 -3.1742 -3.1742 -1.1953 -1.1953 -0.6114 -0.6114 4.2783 4.2783 5.2028 5.2028 5.7342 5.7342 5.9309 5.9309 6.0223 6.0223 6.1679 6.1679 6.2277 6.2277 6.3686 6.3686 6.4055 6.4055 6.4695 6.4695 6.5679 6.5679 6.6184 6.6184 7.2568 7.2568 7.6139 7.6139 8.0011 8.0011 8.1943 8.1943 9.3414 9.3414 9.5228 9.5228 11.7344 11.7344 12.3965 12.3965 12.5818 12.5818 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 0.3038 0.3038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1606 ( 5337 PWs) bands (ev): -18.5514 -18.5514 -18.5443 -18.5443 -5.3809 -5.3809 -5.3687 -5.3687 -3.6466 -3.6466 -3.5893 -3.5893 -3.2920 -3.2920 -3.2272 -3.2272 -1.0421 -1.0421 -0.7516 -0.7516 4.4870 4.4870 4.9450 4.9450 5.8596 5.8596 5.9530 5.9530 6.0046 6.0046 6.0750 6.0750 6.2659 6.2659 6.3354 6.3354 6.4314 6.4314 6.4876 6.4876 6.5217 6.5217 6.5694 6.5694 7.4229 7.4229 7.7618 7.7618 7.8047 7.8047 8.0827 8.0827 9.5033 9.5033 9.6604 9.6604 11.3494 11.3494 11.4281 11.4281 13.3554 13.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5325 PWs) bands (ev): -18.5749 -18.5749 -18.5594 -18.5594 -5.3636 -5.3636 -5.2691 -5.2691 -3.6738 -3.6738 -3.4450 -3.4450 -3.2219 -3.2219 -3.1869 -3.1869 -1.1987 -1.1987 -0.8364 -0.8364 5.0521 5.0521 5.3512 5.3512 5.6603 5.6603 5.7719 5.7719 5.9060 5.9060 6.1272 6.1272 6.2766 6.2766 6.3379 6.3379 6.4048 6.4048 6.4927 6.4927 7.0313 7.0313 7.1044 7.1044 7.2019 7.2019 7.7887 7.7887 8.1304 8.1304 8.1553 8.1553 10.2860 10.2860 10.4062 10.4062 11.2831 11.2831 11.4099 11.4099 12.1870 12.1870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1606 ( 5315 PWs) bands (ev): -18.5710 -18.5710 -18.5633 -18.5633 -5.3367 -5.3367 -5.2891 -5.2891 -3.6143 -3.6143 -3.4885 -3.4885 -3.2370 -3.2370 -3.2319 -3.2319 -1.0842 -1.0842 -0.9047 -0.9047 5.0958 5.0958 5.2304 5.2304 5.6637 5.6637 5.7161 5.7161 5.9995 5.9995 6.0825 6.0825 6.3006 6.3006 6.3201 6.3201 6.4493 6.4493 6.4990 6.4990 7.1204 7.1204 7.1717 7.1717 7.1990 7.1990 7.5641 7.5641 8.2217 8.2217 8.2723 8.2723 10.2047 10.2047 10.7459 10.7459 10.8224 10.8224 11.5031 11.5031 11.5390 11.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5346 PWs) bands (ev): -18.5582 -18.5582 -18.5439 -18.5439 -5.3763 -5.3763 -5.3476 -5.3476 -3.6348 -3.6348 -3.5639 -3.5639 -3.3265 -3.3265 -3.2127 -3.2127 -1.0472 -1.0472 -0.7808 -0.7808 4.5887 4.5887 5.1036 5.1036 5.8568 5.8568 5.8746 5.8746 5.9873 5.9873 6.0907 6.0907 6.2505 6.2505 6.3552 6.3552 6.4254 6.4254 6.4777 6.4777 6.6188 6.6188 6.6855 6.6855 7.4649 7.4649 7.5337 7.5337 7.6716 7.6716 7.8715 7.8715 9.8075 9.8075 10.3871 10.3871 11.4709 11.4709 11.6126 11.6126 12.2505 12.2505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1606 ( 5344 PWs) bands (ev): -18.5546 -18.5546 -18.5475 -18.5475 -5.3685 -5.3685 -5.3499 -5.3499 -3.6126 -3.6126 -3.5575 -3.5575 -3.3267 -3.3267 -3.2678 -3.2678 -0.9735 -0.9735 -0.8321 -0.8321 4.7233 4.7233 4.9850 4.9850 5.7961 5.7961 5.8557 5.8557 6.0302 6.0302 6.0855 6.0855 6.2577 6.2577 6.3371 6.3371 6.4619 6.4619 6.4919 6.4919 6.6127 6.6127 6.6705 6.6705 7.3507 7.3507 7.4191 7.4191 7.8930 7.8930 7.9939 7.9939 9.8191 9.8191 10.0912 10.0912 11.3925 11.3925 11.7458 11.7458 12.6427 12.6427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5325 PWs) bands (ev): -18.5508 -18.5508 -18.5369 -18.5369 -5.3940 -5.3940 -5.3759 -5.3759 -3.6847 -3.6847 -3.5486 -3.5486 -3.3439 -3.3439 -3.2240 -3.2240 -1.1199 -1.1199 -0.6209 -0.6209 4.3497 4.3497 4.9774 4.9774 5.7936 5.7936 6.0098 6.0098 6.0490 6.0490 6.1445 6.1445 6.2487 6.2487 6.3637 6.3637 6.3648 6.3648 6.4342 6.4342 6.5294 6.5294 6.5872 6.5872 7.1777 7.1777 7.2654 7.2654 7.7145 7.7145 8.2994 8.2994 9.4042 9.4042 10.2307 10.2307 11.3876 11.3876 12.0927 12.0927 12.9187 12.9187 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1606 ( 5354 PWs) bands (ev): -18.5473 -18.5473 -18.5404 -18.5404 -5.3910 -5.3910 -5.3739 -5.3739 -3.6541 -3.6541 -3.5668 -3.5668 -3.3355 -3.3355 -3.2714 -3.2714 -0.9929 -0.9929 -0.7376 -0.7376 4.5217 4.5217 4.8379 4.8379 5.8362 5.8362 5.9338 5.9338 6.0779 6.0779 6.1288 6.1288 6.2573 6.2573 6.3528 6.3528 6.4190 6.4190 6.4563 6.4563 6.5008 6.5008 6.5506 6.5506 7.1542 7.1542 7.2221 7.2221 7.8621 7.8621 8.1482 8.1482 9.6106 9.6106 9.9653 9.9653 11.7032 11.7032 11.8849 11.8849 12.8112 12.8112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5349 PWs) bands (ev): -18.5489 -18.5489 -18.5352 -18.5352 -5.3872 -5.3872 -5.3800 -5.3800 -3.6764 -3.6764 -3.5064 -3.5064 -3.4129 -3.4129 -3.2744 -3.2744 -0.9451 -0.9451 -0.7566 -0.7566 4.6348 4.6348 4.7843 4.7843 5.8395 5.8395 5.9298 5.9298 5.9648 5.9648 6.1758 6.1758 6.2371 6.2371 6.3295 6.3295 6.3834 6.3834 6.4314 6.4314 6.4928 6.4928 6.6370 6.6370 6.8129 6.8129 7.1870 7.1870 7.9152 7.9152 8.0747 8.0747 9.9475 9.9475 10.5941 10.5941 11.3900 11.3900 11.4755 11.4755 12.8934 12.8934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1606 ( 5368 PWs) bands (ev): -18.5455 -18.5455 -18.5387 -18.5387 -5.3922 -5.3922 -5.3707 -5.3707 -3.6472 -3.6472 -3.5180 -3.5180 -3.4023 -3.4023 -3.3220 -3.3220 -0.9056 -0.9056 -0.7804 -0.7804 4.6721 4.6721 4.7438 4.7438 5.8534 5.8534 5.9392 5.9392 6.0669 6.0669 6.1731 6.1731 6.2366 6.2366 6.3643 6.3643 6.3984 6.3984 6.4419 6.4419 6.4956 6.4956 6.5954 6.5954 6.8070 6.8070 6.9751 6.9751 7.9808 7.9808 8.0725 8.0725 9.9082 9.9082 10.1412 10.1412 11.8699 11.8699 12.2576 12.2576 12.9900 12.9900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3301 ev ! total energy = -412.30463230 Ry Harris-Foulkes estimate = -412.30463230 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.85139581 Ry hartree contribution = 105.94175391 Ry xc contribution = -153.03342162 Ry ewald contribution = -242.36151051 Ry smearing contrib. (-TS) = -0.00005827 Ry convergence has been achieved in 8 iterations Writing output data file BaCuAs.save init_run : 0.98s CPU 1.06s WALL ( 1 calls) electrons : 23.58s CPU 23.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.52s CPU 19.82s WALL ( 9 calls) sum_band : 3.31s CPU 3.36s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.73s CPU 0.75s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 304 calls) cegterg : 18.51s CPU 18.77s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.67s WALL ( 144 calls) addusdens : 0.44s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 11.68s CPU 11.85s WALL ( 681 calls) s_psi : 0.82s CPU 0.87s WALL ( 681 calls) g_psi : 0.04s CPU 0.03s WALL ( 521 calls) cdiaghg : 4.70s CPU 4.73s WALL ( 649 calls) cegterg:over : 0.73s CPU 0.67s WALL ( 521 calls) cegterg:upda : 0.50s CPU 0.56s WALL ( 521 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 144 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 649 calls) cdiaghg:inve : 0.15s CPU 0.18s WALL ( 649 calls) cdiaghg:para : 0.28s CPU 0.29s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 9.83s CPU 9.99s WALL ( 681 calls) h_psi:vnl : 1.81s CPU 1.82s WALL ( 681 calls) add_vuspsi : 0.99s CPU 0.97s WALL ( 681 calls) General routines calbec : 1.07s CPU 1.12s WALL ( 825 calls) fft : 0.07s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 10.80s CPU 10.99s WALL ( 117816 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.76s CPU 3.78s WALL ( 118161 calls) PWSCF : 27.79s CPU 29.35s WALL This run was terminated on: 20:32:48 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=