Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:46:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 53 29 8 3815 1521 230 Max 54 30 9 3824 1544 237 Sum 1921 1045 301 137519 55243 8357 bravais-lattice index = 14 lattice parameter (alat) = 8.0389 a.u. unit-cell volume = 903.4033 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 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)= 8.038894 celldm(2)= 1.000000 celldm(3)= 2.007992 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 2.007992 ) 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 0.498010 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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. # 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Mg 10.00 24.30500 Mg( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 ) ( 1.0039962 ) 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 0.1660033), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1660033), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1660033), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1660033), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1660033), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1660033), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1660033), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1660033), 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: 137519 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 55243 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 406, 82) NL pseudopotentials 0.59 Mb ( 203, 192) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3822) G-vector shells 0.01 Mb ( 1764) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 406, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 67.99486, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.5 secs total energy = -660.24497696 Ry Harris-Foulkes estimate = -660.51463961 Ry estimated scf accuracy < 0.42949526 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 3.6 total cpu time spent up to now is 17.1 secs total energy = -660.23441069 Ry Harris-Foulkes estimate = -660.58324170 Ry estimated scf accuracy < 0.75337692 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 2.3 total cpu time spent up to now is 21.0 secs total energy = -660.39446078 Ry Harris-Foulkes estimate = -660.40832128 Ry estimated scf accuracy < 0.03369380 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -660.40303684 Ry Harris-Foulkes estimate = -660.40442925 Ry estimated scf accuracy < 0.00272722 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 5.1 total cpu time spent up to now is 30.2 secs total energy = -660.40370555 Ry Harris-Foulkes estimate = -660.40372936 Ry estimated scf accuracy < 0.00005413 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-08, avg # of iterations = 4.1 total cpu time spent up to now is 35.4 secs total energy = -660.40374005 Ry Harris-Foulkes estimate = -660.40374111 Ry estimated scf accuracy < 0.00000296 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.3 total cpu time spent up to now is 39.2 secs total energy = -660.40374036 Ry Harris-Foulkes estimate = -660.40374038 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 44.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -65.5968 -65.5968 -65.5952 -65.5952 -65.5876 -65.5876 -65.5860 -65.5860 -32.5496 -32.5496 -32.5445 -32.5445 -32.5227 -32.5227 -32.5168 -32.5168 -32.2666 -32.2666 -32.2644 -32.2644 -32.2607 -32.2607 -32.2461 -32.2461 -32.2391 -32.2391 -32.2326 -32.2326 -32.2305 -32.2305 -32.2249 -32.2249 -0.5535 -0.5535 0.1141 0.1141 4.1172 4.1172 4.3779 4.3779 4.4303 4.4303 4.9094 4.9094 5.0874 5.0874 5.1722 5.1722 5.7525 5.7525 6.2714 6.2714 6.6651 6.6651 6.8024 6.8024 6.9046 6.9046 8.2634 8.2634 11.1553 11.1553 11.1666 11.1666 11.6242 11.6242 11.8259 11.8259 11.9653 11.9653 11.9882 11.9882 12.0040 12.0040 13.3567 13.3567 13.7808 13.7808 14.3256 14.3256 14.5376 14.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1660 ( 6886 PWs) bands (ev): -65.5965 -65.5965 -65.5957 -65.5957 -65.5872 -65.5872 -65.5864 -65.5864 -32.5486 -32.5486 -32.5460 -32.5460 -32.5211 -32.5211 -32.5182 -32.5182 -32.2661 -32.2661 -32.2650 -32.2650 -32.2584 -32.2584 -32.2521 -32.2521 -32.2333 -32.2333 -32.2321 -32.2321 -32.2310 -32.2310 -32.2272 -32.2272 -0.4131 -0.4131 -0.0850 -0.0850 4.3905 4.3905 4.4166 4.4166 4.4185 4.4185 4.8021 4.8021 5.1060 5.1060 5.1476 5.1476 5.9004 5.9004 6.1902 6.1902 6.6999 6.6999 6.7687 6.7687 6.9999 6.9999 7.5739 7.5739 11.2627 11.2627 11.2933 11.2933 11.4935 11.4935 11.6519 11.6519 11.8718 11.8718 11.9539 11.9539 13.0214 13.0214 13.6775 13.6775 13.7634 13.7634 14.0752 14.1995 14.1997 14.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6895 PWs) bands (ev): -65.5964 -65.5964 -65.5948 -65.5948 -65.5880 -65.5880 -65.5864 -65.5864 -32.5487 -32.5487 -32.5436 -32.5436 -32.5242 -32.5242 -32.5184 -32.5184 -32.2662 -32.2662 -32.2641 -32.2641 -32.2606 -32.2606 -32.2472 -32.2472 -32.2389 -32.2389 -32.2327 -32.2327 -32.2303 -32.2303 -32.2250 -32.2250 -0.3250 -0.3250 0.3343 0.3343 4.1890 4.1890 4.3121 4.3121 4.4111 4.4111 4.9459 4.9459 5.1350 5.1350 5.1924 5.1924 5.7860 5.7860 6.1738 6.1738 6.5347 6.5347 6.8180 6.8180 6.9144 6.9144 8.6326 8.6326 9.5046 9.5046 10.0876 10.0876 10.6042 10.6042 11.2700 11.2700 11.7625 11.7625 12.1067 12.1067 12.3141 12.3141 12.5457 12.5457 14.2677 14.2677 14.3478 14.3478 14.4838 14.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1660 ( 6907 PWs) bands (ev): -65.5961 -65.5961 -65.5953 -65.5953 -65.5876 -65.5876 -65.5868 -65.5868 -32.5477 -32.5477 -32.5451 -32.5451 -32.5225 -32.5225 -32.5196 -32.5196 -32.2658 -32.2658 -32.2647 -32.2647 -32.2583 -32.2583 -32.2523 -32.2523 -32.2346 -32.2346 -32.2323 -32.2323 -32.2302 -32.2302 -32.2269 -32.2269 -0.1864 -0.1864 0.1376 0.1376 4.3156 4.3156 4.3600 4.3600 4.5186 4.5186 4.8628 4.8628 5.1248 5.1248 5.1619 5.1619 5.9044 5.9044 6.1137 6.1137 6.5943 6.5943 6.7224 6.7224 7.1083 7.1083 7.8524 7.8524 9.6320 9.6320 9.9202 9.9202 10.7336 10.7336 11.0700 11.0700 11.8743 11.8743 12.1388 12.1388 12.9862 12.9862 13.0803 13.0803 14.3720 14.3721 14.5533 14.5533 14.6693 14.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5414 0.5414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6939 PWs) bands (ev): -65.5953 -65.5953 -65.5937 -65.5937 -65.5891 -65.5891 -65.5875 -65.5875 -32.5461 -32.5461 -32.5409 -32.5409 -32.5279 -32.5279 -32.5223 -32.5223 -32.2663 -32.2663 -32.2629 -32.2629 -32.2592 -32.2592 -32.2492 -32.2492 -32.2392 -32.2392 -32.2327 -32.2327 -32.2304 -32.2304 -32.2247 -32.2247 0.3141 0.3141 0.9322 0.9322 3.9425 3.9425 4.2471 4.2471 4.4080 4.4080 5.1215 5.1215 5.3253 5.3253 5.4371 5.4371 5.8512 5.8512 6.0157 6.0157 6.4099 6.4099 6.7670 6.7670 7.0269 7.0269 7.5429 7.5429 7.9872 7.9872 9.1462 9.1462 9.3610 9.3610 10.0303 10.0303 11.1027 11.1027 11.9834 11.9834 12.0950 12.0950 12.9392 12.9392 13.1666 13.1666 14.0798 14.0798 14.8297 14.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1660 ( 6915 PWs) bands (ev): -65.5950 -65.5950 -65.5942 -65.5942 -65.5886 -65.5886 -65.5878 -65.5878 -32.5450 -32.5450 -32.5425 -32.5425 -32.5262 -32.5262 -32.5235 -32.5235 -32.2656 -32.2656 -32.2639 -32.2639 -32.2571 -32.2571 -32.2524 -32.2524 -32.2368 -32.2368 -32.2338 -32.2338 -32.2289 -32.2289 -32.2260 -32.2260 0.4446 0.4446 0.7486 0.7486 4.0120 4.0120 4.1570 4.1570 4.6547 4.6547 4.9924 4.9924 5.3376 5.3376 5.3959 5.3959 5.9008 5.9008 6.0469 6.0469 6.4769 6.4769 6.6542 6.6542 7.2148 7.2148 7.7111 7.7111 7.8388 7.8388 8.4560 8.4560 9.4563 9.4563 9.8192 9.8192 11.3830 11.3830 12.0103 12.0103 12.4564 12.4564 12.9731 12.9731 13.5672 13.5672 14.2250 14.2250 14.4685 14.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6917 PWs) bands (ev): -65.5940 -65.5940 -65.5924 -65.5924 -65.5904 -65.5904 -65.5888 -65.5888 -32.5427 -32.5427 -32.5374 -32.5374 -32.5321 -32.5321 -32.5267 -32.5267 -32.2669 -32.2669 -32.2616 -32.2616 -32.2572 -32.2572 -32.2505 -32.2505 -32.2404 -32.2404 -32.2322 -32.2322 -32.2311 -32.2311 -32.2240 -32.2240 1.1134 1.1134 1.5882 1.5882 3.4660 3.4660 4.0913 4.0913 4.5896 4.5896 5.1316 5.1316 5.4177 5.4177 5.5585 5.5585 6.0047 6.0047 6.0518 6.0518 6.3107 6.3107 6.4357 6.4357 6.5968 6.5968 6.7932 6.7932 7.4966 7.4966 8.3049 8.3049 8.8009 8.8009 9.1231 9.1231 11.3092 11.3092 12.0884 12.0884 12.1957 12.1957 12.3131 12.3131 13.1208 13.1208 13.7929 13.7934 14.0833 14.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1660 ( 6927 PWs) bands (ev): -65.5937 -65.5937 -65.5930 -65.5930 -65.5899 -65.5899 -65.5891 -65.5891 -32.5417 -32.5417 -32.5393 -32.5393 -32.5302 -32.5302 -32.5277 -32.5277 -32.2659 -32.2659 -32.2635 -32.2635 -32.2552 -32.2552 -32.2520 -32.2520 -32.2388 -32.2388 -32.2353 -32.2353 -32.2280 -32.2280 -32.2251 -32.2251 1.2167 1.2167 1.4515 1.4515 3.6008 3.6008 3.9156 3.9156 4.7329 4.7329 4.9654 4.9654 5.4629 5.4629 5.5332 5.5332 5.9744 5.9744 6.1293 6.1293 6.3720 6.3720 6.4840 6.4840 6.5563 6.5563 6.6912 6.6912 7.8876 7.8876 8.4643 8.4643 8.6138 8.6138 8.9316 8.9316 10.7662 10.7662 11.3406 11.3406 12.2694 12.2694 12.6568 12.6568 13.6260 13.6260 13.9424 13.9424 14.2574 14.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6906 PWs) bands (ev): -65.5957 -65.5957 -65.5940 -65.5940 -65.5888 -65.5888 -65.5872 -65.5872 -32.5469 -32.5469 -32.5417 -32.5417 -32.5267 -32.5267 -32.5211 -32.5211 -32.2662 -32.2662 -32.2634 -32.2634 -32.2595 -32.2595 -32.2485 -32.2485 -32.2392 -32.2392 -32.2327 -32.2327 -32.2304 -32.2304 -32.2247 -32.2247 0.1111 0.1111 0.7473 0.7473 4.0661 4.0661 4.3049 4.3049 4.3573 4.3573 5.0773 5.0773 5.2709 5.2709 5.3474 5.3474 5.8220 5.8220 6.0803 6.0803 6.3878 6.3878 6.7499 6.7499 7.0518 7.0518 8.0779 8.0779 8.4431 8.4431 9.1354 9.1354 9.5334 9.5334 9.9913 9.9913 11.3295 11.3295 11.9548 11.9548 12.7734 12.7734 12.9294 12.9294 13.6142 13.6142 14.1391 14.1391 15.0197 15.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1660 ( 6908 PWs) bands (ev): -65.5953 -65.5953 -65.5945 -65.5945 -65.5883 -65.5883 -65.5875 -65.5875 -32.5458 -32.5458 -32.5433 -32.5433 -32.5251 -32.5251 -32.5223 -32.5223 -32.2660 -32.2660 -32.2638 -32.2638 -32.2575 -32.2575 -32.2522 -32.2522 -32.2368 -32.2368 -32.2321 -32.2321 -32.2304 -32.2304 -32.2258 -32.2258 0.2451 0.2451 0.5578 0.5578 4.1214 4.1214 4.2312 4.2312 4.6226 4.6226 4.9674 4.9674 5.2695 5.2695 5.3156 5.3156 5.8990 5.8990 6.0507 6.0507 6.4669 6.4669 6.6675 6.6675 7.2791 7.2791 8.1131 8.1131 8.2322 8.2322 8.5315 8.5315 9.4150 9.4150 9.8688 9.8688 11.8708 11.8708 12.5637 12.5637 13.1860 13.1860 13.3491 13.3491 13.4842 13.4842 14.0558 14.0558 14.2039 14.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6911 PWs) bands (ev): -65.5944 -65.5944 -65.5928 -65.5928 -65.5901 -65.5901 -65.5884 -65.5884 -32.5436 -32.5436 -32.5385 -32.5385 -32.5309 -32.5309 -32.5255 -32.5255 -32.2673 -32.2673 -32.2623 -32.2623 -32.2565 -32.2565 -32.2494 -32.2494 -32.2411 -32.2411 -32.2325 -32.2325 -32.2312 -32.2312 -32.2237 -32.2237 0.8632 0.8632 1.4177 1.4177 3.7005 3.7005 4.1790 4.1790 4.5603 4.5603 5.1688 5.1688 5.5103 5.5103 5.5951 5.5951 5.8049 5.8049 6.1012 6.1012 6.3040 6.3040 6.3617 6.3617 6.7334 6.7334 6.8989 6.8989 7.5331 7.5331 8.2851 8.2851 8.8683 8.8683 9.4448 9.4448 10.6539 10.6539 11.9910 11.9910 12.2637 12.2637 13.0693 13.0693 13.9898 13.9898 14.4112 14.4112 14.4793 14.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1660 ( 6900 PWs) bands (ev): -65.5941 -65.5941 -65.5933 -65.5933 -65.5895 -65.5895 -65.5888 -65.5888 -32.5426 -32.5426 -32.5402 -32.5402 -32.5291 -32.5291 -32.5265 -32.5265 -32.2669 -32.2669 -32.2628 -32.2628 -32.2554 -32.2554 -32.2511 -32.2511 -32.2400 -32.2400 -32.2333 -32.2333 -32.2300 -32.2300 -32.2243 -32.2243 0.9814 0.9814 1.2549 1.2549 3.8058 3.8058 4.0412 4.0412 4.7551 4.7551 5.0357 5.0357 5.5059 5.5059 5.5924 5.5924 5.8701 5.8701 6.0788 6.0788 6.3066 6.3066 6.4962 6.4962 6.6461 6.6461 6.8152 6.8152 7.8471 7.8471 8.3124 8.3124 8.6927 8.6927 8.9420 8.9420 10.8761 10.8761 11.7773 11.7773 12.9114 12.9114 13.1776 13.1776 13.7445 13.7445 13.8682 13.8682 14.2288 14.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6920 PWs) bands (ev): -65.5935 -65.5935 -65.5918 -65.5918 -65.5910 -65.5910 -65.5894 -65.5894 -32.5411 -32.5411 -32.5358 -32.5358 -32.5340 -32.5340 -32.5286 -32.5286 -32.2679 -32.2679 -32.2618 -32.2618 -32.2547 -32.2547 -32.2496 -32.2496 -32.2426 -32.2426 -32.2328 -32.2328 -32.2312 -32.2312 -32.2232 -32.2232 1.3876 1.3876 1.8078 1.8078 3.4547 3.4547 4.1872 4.1872 4.6708 4.6708 5.1327 5.1327 5.1859 5.1859 5.4686 5.4686 5.9782 5.9782 6.0309 6.0309 6.0880 6.0880 6.3738 6.3738 6.4697 6.4697 6.6920 6.6920 7.7101 7.7101 7.9555 7.9555 8.3482 8.3482 8.9243 8.9243 10.8858 10.8858 11.7065 11.7065 12.4219 12.4219 13.0036 13.0036 13.6784 13.6784 14.0180 14.0180 14.1609 14.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1660 ( 6914 PWs) bands (ev): -65.5932 -65.5932 -65.5925 -65.5925 -65.5903 -65.5903 -65.5896 -65.5896 -32.5403 -32.5403 -32.5381 -32.5381 -32.5317 -32.5317 -32.5294 -32.5294 -32.2674 -32.2674 -32.2627 -32.2627 -32.2538 -32.2538 -32.2502 -32.2502 -32.2419 -32.2419 -32.2344 -32.2344 -32.2296 -32.2296 -32.2236 -32.2236 1.4789 1.4789 1.6877 1.6877 3.6073 3.6073 3.9750 3.9750 4.7895 4.7895 4.9457 4.9457 5.3522 5.3522 5.4440 5.4440 5.8927 5.8927 6.0091 6.0091 6.2112 6.2112 6.3369 6.3369 6.5025 6.5025 6.6507 6.6507 7.7348 7.7348 8.1768 8.1768 8.4352 8.4352 8.8871 8.8871 10.7434 10.7434 10.8918 10.8918 12.7794 12.7794 12.9420 12.9420 13.7607 13.7607 13.8426 13.8427 14.3085 14.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6912 PWs) bands (ev): -65.5931 -65.5931 -65.5914 -65.5914 -65.5914 -65.5914 -65.5898 -65.5898 -32.5401 -32.5401 -32.5354 -32.5354 -32.5345 -32.5345 -32.5297 -32.5297 -32.2686 -32.2686 -32.2623 -32.2623 -32.2518 -32.2518 -32.2482 -32.2482 -32.2452 -32.2452 -32.2343 -32.2343 -32.2306 -32.2306 -32.2225 -32.2225 1.4637 1.4637 1.9126 1.9126 3.7112 3.7112 4.3424 4.3424 4.7255 4.7255 4.7967 4.7967 5.1432 5.1432 5.4901 5.4901 5.7477 5.7477 5.9143 5.9143 6.0112 6.0112 6.3470 6.3470 6.5553 6.5553 6.6887 6.6887 7.3364 7.3364 7.9324 7.9324 8.3403 8.3403 9.3895 9.3895 9.7815 9.7815 11.7319 11.7319 12.5263 12.5263 13.9371 13.9371 13.9929 13.9929 14.5630 14.5630 14.8266 14.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1660 ( 6920 PWs) bands (ev): -65.5928 -65.5928 -65.5922 -65.5922 -65.5906 -65.5906 -65.5900 -65.5900 -32.5393 -32.5393 -32.5375 -32.5375 -32.5324 -32.5324 -32.5305 -32.5305 -32.2684 -32.2684 -32.2626 -32.2626 -32.2516 -32.2516 -32.2485 -32.2485 -32.2450 -32.2450 -32.2344 -32.2344 -32.2305 -32.2305 -32.2227 -32.2227 1.5595 1.5595 1.7827 1.7827 3.8430 3.8430 4.1518 4.1518 4.8456 4.8456 4.9222 4.9222 5.1401 5.1401 5.3481 5.3481 5.6507 5.6507 5.8977 5.8977 6.1145 6.1145 6.3359 6.3359 6.4708 6.4708 6.6672 6.6672 7.3811 7.3811 7.8890 7.8890 8.6971 8.6971 9.2683 9.2683 10.1218 10.1218 10.9016 10.9016 12.7366 12.7366 13.0947 13.0947 14.0085 14.0085 14.8580 14.8580 14.8732 14.8732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7358 ev ! total energy = -660.40374039 Ry Harris-Foulkes estimate = -660.40374039 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -392.34632115 Ry hartree contribution = 218.50629698 Ry xc contribution = -130.39945378 Ry ewald contribution = -356.16398780 Ry smearing contrib. (-TS) = -0.00027465 Ry convergence has been achieved in 8 iterations Writing output data file Mg2SiPt.save init_run : 1.60s CPU 1.76s WALL ( 1 calls) electrons : 38.49s CPU 40.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.19s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.30s CPU 32.72s WALL ( 9 calls) sum_band : 5.10s CPU 5.69s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.08s CPU 1.66s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 304 calls) cegterg : 30.91s CPU 31.27s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.72s WALL ( 144 calls) addusdens : 0.70s CPU 1.25s WALL ( 9 calls) Called by *egterg: h_psi : 18.34s CPU 18.67s WALL ( 663 calls) s_psi : 2.22s CPU 2.24s WALL ( 663 calls) g_psi : 0.04s CPU 0.05s WALL ( 503 calls) cdiaghg : 7.16s CPU 7.26s WALL ( 631 calls) cegterg:over : 1.28s CPU 1.29s WALL ( 503 calls) cegterg:upda : 1.21s CPU 1.17s WALL ( 503 calls) cegterg:last : 0.41s CPU 0.37s WALL ( 144 calls) cdiaghg:chol : 0.46s CPU 0.43s WALL ( 631 calls) cdiaghg:inve : 0.33s CPU 0.30s WALL ( 631 calls) cdiaghg:para : 0.57s CPU 0.53s WALL ( 1262 calls) Called by h_psi: h_psi:vloc : 15.32s CPU 15.53s WALL ( 663 calls) h_psi:vnl : 2.97s CPU 3.06s WALL ( 663 calls) add_vuspsi : 1.49s CPU 1.56s WALL ( 663 calls) General routines calbec : 2.00s CPU 2.03s WALL ( 807 calls) fft : 0.16s CPU 0.15s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 16.87s CPU 17.05s WALL ( 154196 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 5.67s CPU 5.65s WALL ( 154541 calls) PWSCF : 43.66s CPU 46.61s WALL This run was terminated on: 20:47:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=