Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:23 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 59 23 6 4441 1093 164 Max 60 24 8 4448 1128 173 Sum 2149 847 253 159975 39977 6085 bravais-lattice index = 14 lattice parameter (alat) = 8.5705 a.u. unit-cell volume = 1085.1321 (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 = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.570474 celldm(2)= 1.000000 celldm(3)= 1.990387 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 1.990387 ) 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 0.502415 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 ) ( 0.9951933 ) 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 0.1674717), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1674717), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1674717), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1674717), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1674717), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1674717), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1674717), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1674717), 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: 159975 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 39977 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 296, 62) NL pseudopotentials 0.37 Mb ( 148, 166) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4444) G-vector shells 0.02 Mb ( 2019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 296, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 166, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.96525, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.8 secs total energy = -336.81568347 Ry Harris-Foulkes estimate = -337.21925307 Ry estimated scf accuracy < 0.51512426 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 3.7 total cpu time spent up to now is 11.9 secs total energy = -336.95866788 Ry Harris-Foulkes estimate = -337.33987679 Ry estimated scf accuracy < 0.77018131 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.2 secs total energy = -337.09100654 Ry Harris-Foulkes estimate = -337.09324060 Ry estimated scf accuracy < 0.00503517 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 5.6 total cpu time spent up to now is 18.3 secs total energy = -337.09921665 Ry Harris-Foulkes estimate = -337.10065132 Ry estimated scf accuracy < 0.00528300 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 1.1 total cpu time spent up to now is 20.2 secs total energy = -337.09872492 Ry Harris-Foulkes estimate = -337.09942801 Ry estimated scf accuracy < 0.00166553 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 3.8 total cpu time spent up to now is 22.9 secs total energy = -337.09909062 Ry Harris-Foulkes estimate = -337.09909189 Ry estimated scf accuracy < 0.00000899 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 5.4 total cpu time spent up to now is 26.9 secs total energy = -337.09909874 Ry Harris-Foulkes estimate = -337.09911091 Ry estimated scf accuracy < 0.00002729 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.7 secs total energy = -337.09910228 Ry Harris-Foulkes estimate = -337.09910240 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 3.8 total cpu time spent up to now is 32.5 secs total energy = -337.09910238 Ry Harris-Foulkes estimate = -337.09910239 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 4.3 total cpu time spent up to now is 35.9 secs total energy = -337.09910238 Ry Harris-Foulkes estimate = -337.09910240 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5009 PWs) bands (ev): -17.6720 -17.6720 -17.6538 -17.6538 -4.4735 -4.4735 -4.2734 -4.2734 -2.8777 -2.8777 -2.2782 -2.2782 -2.2255 -2.2255 -2.1787 -2.1787 -1.2589 -1.2589 -0.2092 -0.2092 3.8385 3.8385 4.0186 4.0186 4.6669 4.6669 4.7317 4.7317 4.9000 4.9000 4.9500 4.9500 5.8944 5.8944 6.0028 6.0028 6.1602 6.1602 6.4480 6.4480 6.6142 6.6142 8.9005 8.9005 9.4889 9.4889 9.7748 9.7748 9.8496 9.8496 9.8830 9.8830 10.5819 10.5819 10.6935 10.6935 11.3913 11.3913 12.3952 12.3952 12.4359 12.4359 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 0.0000 0.1675 ( 4991 PWs) bands (ev): -17.6675 -17.6675 -17.6584 -17.6584 -4.4192 -4.4192 -4.3188 -4.3188 -2.7892 -2.7892 -2.5201 -2.5201 -2.2139 -2.2139 -2.1905 -2.1905 -0.9136 -0.9136 -0.4193 -0.4193 3.8830 3.8830 3.9730 3.9730 4.7094 4.7094 4.7816 4.7816 4.8255 4.8255 4.8951 4.8951 5.9559 5.9559 6.0396 6.0396 6.0883 6.0883 6.1733 6.1733 7.2642 7.2642 8.2231 8.2231 9.7705 9.7705 9.8640 9.8640 9.9559 9.9559 10.0208 10.0208 10.3407 10.3407 10.4221 10.4221 11.8481 11.8481 12.6733 12.6733 12.7059 12.7059 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 ( 4983 PWs) bands (ev): -17.6666 -17.6666 -17.6492 -17.6492 -4.4607 -4.4607 -4.3040 -4.3040 -2.8410 -2.8410 -2.3925 -2.3925 -2.2674 -2.2674 -2.2316 -2.2316 -1.0101 -1.0101 -0.2966 -0.2966 3.9476 3.9476 4.0151 4.0151 4.6904 4.6904 4.7465 4.7465 4.9328 4.9328 4.9523 4.9523 5.8999 5.8999 5.9711 5.9711 6.0611 6.0611 6.3818 6.3818 7.1603 7.1603 8.1889 8.1889 8.5696 8.5696 8.8140 8.8140 9.6531 9.6531 9.8350 9.8350 10.8847 10.8847 11.5440 11.5440 11.5602 11.5602 12.2729 12.2729 13.1960 13.1965 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 0.1675 ( 4971 PWs) bands (ev): -17.6623 -17.6623 -17.6536 -17.6536 -4.4176 -4.4176 -4.3390 -4.3390 -2.7612 -2.7612 -2.5409 -2.5409 -2.2743 -2.2743 -2.2475 -2.2475 -0.7829 -0.7829 -0.4387 -0.4387 3.9612 3.9612 3.9948 3.9948 4.7134 4.7134 4.7461 4.7461 4.9054 4.9054 4.9195 4.9195 5.9009 5.9009 5.9430 5.9430 6.1232 6.1232 6.2738 6.2738 7.5639 7.5639 8.1370 8.1370 8.4373 8.4373 8.6974 8.6974 9.7150 9.7150 9.8064 9.8064 11.0517 11.0517 11.3777 11.3777 11.6919 11.6919 12.3095 12.3095 12.8190 12.8191 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 ( 4983 PWs) bands (ev): -17.6545 -17.6545 -17.6387 -17.6387 -4.4448 -4.4448 -4.3742 -4.3742 -2.7410 -2.7410 -2.5988 -2.5988 -2.3382 -2.3382 -2.2751 -2.2751 -0.6265 -0.6265 -0.4215 -0.4215 4.0397 4.0397 4.2030 4.2030 4.6573 4.6573 4.7403 4.7403 4.9640 4.9640 5.1629 5.1629 5.7928 5.7928 5.9230 5.9230 6.1362 6.1362 6.3344 6.3344 6.8666 6.8666 7.3034 7.3034 8.0842 8.0842 8.7103 8.7103 8.7669 8.7669 9.2331 9.2331 10.9276 10.9276 11.3283 11.3283 11.8944 11.8944 12.8197 12.8197 13.4228 13.4228 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 0.1675 ( 4982 PWs) bands (ev): -17.6505 -17.6505 -17.6427 -17.6427 -4.4238 -4.4238 -4.3885 -4.3885 -2.6950 -2.6950 -2.6168 -2.6168 -2.3527 -2.3527 -2.3278 -2.3278 -0.5560 -0.5560 -0.4549 -0.4549 4.0777 4.0777 4.1597 4.1597 4.6819 4.6819 4.7231 4.7231 4.9983 4.9983 5.0946 5.0946 5.8243 5.8243 5.8854 5.8854 6.2011 6.2011 6.3022 6.3022 6.9320 6.9320 7.1384 7.1384 8.3592 8.3592 8.6984 8.6984 8.8449 8.8449 9.0987 9.0987 11.0247 11.0247 11.2053 11.2053 11.8226 11.8226 12.3825 12.3825 13.1653 13.1653 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 ( 4986 PWs) bands (ev): -17.6447 -17.6447 -17.6303 -17.6303 -4.4451 -4.4451 -4.4310 -4.4310 -2.7328 -2.7328 -2.6306 -2.6306 -2.3910 -2.3910 -2.2791 -2.2791 -0.6842 -0.6842 -0.1894 -0.1894 4.1873 4.1873 4.4089 4.4089 4.6561 4.6561 4.6719 4.6719 4.8480 4.8480 5.3705 5.3705 5.7400 5.7400 5.9532 5.9532 6.1034 6.1034 6.2118 6.2118 6.3737 6.3737 6.5236 6.5236 7.9425 7.9425 8.6800 8.6800 8.7916 8.7916 9.0848 9.0848 10.4368 10.4368 10.7806 10.7806 12.4947 12.4947 13.3014 13.3014 13.3944 13.3945 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 0.1675 ( 5000 PWs) bands (ev): -17.6411 -17.6411 -17.6339 -17.6339 -4.4386 -4.4386 -4.4316 -4.4316 -2.7013 -2.7013 -2.6447 -2.6447 -2.3920 -2.3920 -2.3302 -2.3302 -0.5518 -0.5518 -0.3060 -0.3060 4.2745 4.2745 4.3828 4.3828 4.6571 4.6571 4.6670 4.6670 4.9505 4.9505 5.2185 5.2185 5.7949 5.7949 5.8940 5.8940 6.1667 6.1667 6.2511 6.2511 6.3215 6.3215 6.4059 6.4059 8.1397 8.1397 8.5593 8.5593 8.8562 8.8562 9.0558 9.0558 10.5981 10.5981 10.8512 10.8512 12.1626 12.1626 12.2830 12.2830 14.1254 14.1255 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 ( 4979 PWs) bands (ev): -17.6578 -17.6578 -17.6416 -17.6416 -4.4473 -4.4473 -4.3536 -4.3536 -2.7691 -2.7691 -2.5455 -2.5455 -2.3137 -2.3137 -2.2850 -2.2850 -0.6874 -0.6874 -0.4211 -0.4211 4.0080 4.0080 4.1332 4.1332 4.7087 4.7087 4.7128 4.7128 4.9857 4.9857 5.0809 5.0809 5.8444 5.8444 5.9123 5.9123 6.1368 6.1368 6.3242 6.3242 7.2801 7.2801 7.5017 7.5017 7.8307 7.8307 8.7683 8.7683 8.8836 8.8836 9.2855 9.2855 11.4534 11.4534 11.6225 11.6225 11.7771 11.7771 12.2267 12.2267 13.2530 13.2530 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 0.1675 ( 4975 PWs) bands (ev): -17.6538 -17.6538 -17.6457 -17.6457 -4.4205 -4.4205 -4.3735 -4.3735 -2.7108 -2.7108 -2.5872 -2.5872 -2.3339 -2.3339 -2.3275 -2.3275 -0.5967 -0.5967 -0.4657 -0.4657 4.0353 4.0353 4.1035 4.1035 4.7006 4.7006 4.7106 4.7106 4.9935 4.9935 5.0472 5.0472 5.8487 5.8487 5.8790 5.8790 6.1930 6.1930 6.2974 6.2974 7.3285 7.3285 7.4942 7.4942 8.0192 8.0192 8.4811 8.4811 9.0436 9.0436 9.3685 9.3685 11.2632 11.2632 11.7094 11.7094 11.8731 11.8731 12.2229 12.2229 12.3128 12.3128 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 ( 4996 PWs) bands (ev): -17.6469 -17.6469 -17.6322 -17.6322 -4.4433 -4.4433 -4.4138 -4.4138 -2.6979 -2.6979 -2.6385 -2.6385 -2.4006 -2.4006 -2.3127 -2.3127 -0.5697 -0.5697 -0.3241 -0.3241 4.0990 4.0990 4.3296 4.3296 4.6516 4.6516 4.7482 4.7482 5.0218 5.0218 5.2230 5.2230 5.7747 5.7747 5.9337 5.9337 6.1654 6.1654 6.2782 6.2782 6.5428 6.5428 6.6212 6.6212 8.0960 8.0960 8.4329 8.4329 8.6252 8.6252 8.8636 8.8636 10.9058 10.9058 11.6151 11.6151 12.3037 12.3037 12.6673 12.6673 13.0388 13.0388 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 0.1675 ( 4997 PWs) bands (ev): -17.6432 -17.6432 -17.6359 -17.6359 -4.4334 -4.4334 -4.4181 -4.4181 -2.6743 -2.6743 -2.6282 -2.6282 -2.4114 -2.4114 -2.3637 -2.3637 -0.5022 -0.5022 -0.3723 -0.3723 4.1606 4.1606 4.2890 4.2890 4.6478 4.6478 4.7317 4.7317 5.0727 5.0727 5.1871 5.1871 5.7704 5.7704 5.9011 5.9011 6.2145 6.2145 6.2849 6.2849 6.5455 6.5455 6.6041 6.6041 8.0143 8.0143 8.3132 8.3132 8.8625 8.8625 8.9766 8.9766 10.8605 10.8605 11.2128 11.2128 12.3640 12.3640 12.5434 12.5434 13.2929 13.2929 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 ( 4988 PWs) bands (ev): -17.6420 -17.6420 -17.6280 -17.6280 -4.4463 -4.4463 -4.4393 -4.4393 -2.7348 -2.7348 -2.6024 -2.6024 -2.4248 -2.4248 -2.3258 -2.3258 -0.6167 -0.6167 -0.1856 -0.1856 4.2454 4.2454 4.4384 4.4384 4.5166 4.5166 4.8463 4.8463 4.8843 4.8843 5.2994 5.2994 5.7722 5.7722 5.9176 5.9176 6.0785 6.0785 6.2072 6.2072 6.3948 6.3948 6.4261 6.4261 7.7831 7.7831 8.0234 8.0234 8.7892 8.7892 9.2067 9.2067 10.5126 10.5126 11.4487 11.4487 12.5492 12.5492 12.7543 12.7543 13.6506 13.6506 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 0.1675 ( 4979 PWs) bands (ev): -17.6385 -17.6385 -17.6315 -17.6315 -4.4434 -4.4434 -4.4370 -4.4370 -2.6995 -2.6995 -2.6175 -2.6175 -2.4287 -2.4287 -2.3706 -2.3706 -0.5049 -0.5049 -0.2840 -0.2840 4.3006 4.3006 4.3986 4.3986 4.5204 4.5204 4.8774 4.8774 4.9483 4.9483 5.1923 5.1923 5.7848 5.7848 5.9025 5.9025 6.1248 6.1248 6.2750 6.2750 6.3245 6.3245 6.4055 6.4055 7.7519 7.7519 7.9925 7.9925 8.9485 8.9485 9.1570 9.1570 10.6558 10.6558 11.0693 11.0693 12.6020 12.6020 12.6550 12.6550 13.7339 13.7339 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 ( 5009 PWs) bands (ev): -17.6408 -17.6408 -17.6269 -17.6269 -4.4456 -4.4456 -4.4389 -4.4389 -2.7188 -2.7188 -2.5750 -2.5750 -2.4678 -2.4678 -2.3760 -2.3760 -0.4709 -0.4709 -0.2854 -0.2854 4.2600 4.2600 4.3339 4.3339 4.5361 4.5361 4.9163 4.9163 5.1206 5.1206 5.1391 5.1391 5.7743 5.7743 5.9015 5.9015 6.1972 6.1972 6.2404 6.2404 6.3439 6.3439 6.5712 6.5712 7.1018 7.1018 7.9473 7.9473 8.9555 8.9555 9.0374 9.0374 11.0299 11.0299 11.7751 11.7751 12.4115 12.4115 12.4865 12.4865 13.4771 13.4771 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 0.1675 ( 4995 PWs) bands (ev): -17.6373 -17.6373 -17.6304 -17.6304 -4.4443 -4.4443 -4.4359 -4.4359 -2.6825 -2.6825 -2.5727 -2.5727 -2.4833 -2.4833 -2.4201 -2.4201 -0.4302 -0.4302 -0.3107 -0.3107 4.2664 4.2664 4.3031 4.3031 4.5357 4.5357 4.9179 4.9179 5.1265 5.1265 5.1506 5.1506 5.7821 5.7821 5.8975 5.8975 6.1837 6.1837 6.2822 6.2822 6.3686 6.3686 6.5940 6.5940 7.2189 7.2189 7.6988 7.6988 9.0288 9.0288 9.1195 9.1195 10.9110 10.9110 11.1658 11.1658 12.7797 12.7797 13.2000 13.2000 13.7891 13.7891 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 10.1808 ev ! total energy = -337.09910239 Ry Harris-Foulkes estimate = -337.09910239 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.87338219 Ry hartree contribution = 43.58059881 Ry xc contribution = -127.35167631 Ry ewald contribution = -237.45464269 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Writing output data file BaAsAu.save init_run : 1.14s CPU 1.28s WALL ( 1 calls) electrons : 32.65s CPU 34.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.62s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 26.07s CPU 26.47s WALL ( 12 calls) sum_band : 4.90s CPU 5.70s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.59s CPU 2.52s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 400 calls) cegterg : 24.83s CPU 25.12s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.90s WALL ( 192 calls) addusdens : 1.14s CPU 1.90s WALL ( 12 calls) Called by *egterg: h_psi : 14.20s CPU 14.46s WALL ( 893 calls) s_psi : 1.14s CPU 1.21s WALL ( 893 calls) g_psi : 0.04s CPU 0.04s WALL ( 685 calls) cdiaghg : 7.10s CPU 7.12s WALL ( 861 calls) cegterg:over : 1.04s CPU 1.03s WALL ( 685 calls) cegterg:upda : 0.80s CPU 0.82s WALL ( 685 calls) cegterg:last : 0.30s CPU 0.28s WALL ( 201 calls) cdiaghg:chol : 0.48s CPU 0.42s WALL ( 861 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 861 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1722 calls) Called by h_psi: h_psi:vloc : 11.68s CPU 11.88s WALL ( 893 calls) h_psi:vnl : 2.49s CPU 2.53s WALL ( 893 calls) add_vuspsi : 1.35s CPU 1.34s WALL ( 893 calls) General routines calbec : 1.51s CPU 1.56s WALL ( 1085 calls) fft : 0.28s CPU 0.31s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 12.07s CPU 12.28s WALL ( 167704 calls) interpolate : 0.08s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 5.50s CPU 5.47s WALL ( 168166 calls) PWSCF : 37.04s CPU 41.06s WALL This run was terminated on: 20:33: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=