Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23: 1 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 56 31 8 3958 1637 240 Max 57 32 9 3967 1660 251 Sum 2029 1135 313 142593 59281 8861 bravais-lattice index = 14 lattice parameter (alat) = 8.3176 a.u. unit-cell volume = 966.8882 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 59.0000 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)= 8.317629 celldm(2)= 1.000000 celldm(3)= 1.940202 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 1.940202 ) 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 0.515410 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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. # 2 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. # 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 Ga 13.00 69.72300 Ga( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 ) ( 0.9701011 ) 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 0.1718034), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1718034), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1718034), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1718034), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1718034), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1718034), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1718034), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1718034), 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: 142593 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 59281 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 442, 108) NL pseudopotentials 0.78 Mb ( 221, 232) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3962) G-vector shells 0.01 Mb ( 1847) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 442, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.76 Mb ( 232, 2, 108) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 89.99230, renormalised to 90.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 3.6 total cpu time spent up to now is 18.3 secs total energy = -935.85009581 Ry Harris-Foulkes estimate = -936.24932255 Ry estimated scf accuracy < 0.58122083 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 3.8 total cpu time spent up to now is 26.2 secs total energy = -935.96864253 Ry Harris-Foulkes estimate = -936.27473631 Ry estimated scf accuracy < 0.58028663 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.0 secs total energy = -936.09001012 Ry Harris-Foulkes estimate = -936.09219644 Ry estimated scf accuracy < 0.00498080 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-06, avg # of iterations = 5.8 total cpu time spent up to now is 42.6 secs total energy = -936.09574399 Ry Harris-Foulkes estimate = -936.09686268 Ry estimated scf accuracy < 0.00221818 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.5 total cpu time spent up to now is 48.6 secs total energy = -936.09601669 Ry Harris-Foulkes estimate = -936.09609112 Ry estimated scf accuracy < 0.00023406 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 55.2 secs total energy = -936.09605462 Ry Harris-Foulkes estimate = -936.09606540 Ry estimated scf accuracy < 0.00002712 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.2 total cpu time spent up to now is 60.8 secs total energy = -936.09605602 Ry Harris-Foulkes estimate = -936.09605775 Ry estimated scf accuracy < 0.00000405 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 4.0 total cpu time spent up to now is 68.6 secs total energy = -936.09605734 Ry Harris-Foulkes estimate = -936.09605740 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.9 total cpu time spent up to now is 75.7 secs total energy = -936.09605738 Ry Harris-Foulkes estimate = -936.09605738 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 3.8 total cpu time spent up to now is 83.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7389 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7710 -30.7710 -30.4840 -30.4840 -30.4838 -30.4838 -30.4821 -30.4821 -30.4821 -30.4821 -3.2012 -3.2012 -3.2005 -3.2005 -3.1825 -3.1825 -3.1818 -3.1818 -2.7564 -2.7564 -2.7542 -2.7542 -2.7350 -2.7350 -2.7309 -2.7309 -2.7243 -2.7243 -2.7243 -2.7243 1.8855 1.8855 2.8263 2.8263 5.3501 5.3501 5.3692 5.3692 5.6217 5.6217 5.6794 5.6794 5.8846 5.8846 5.9596 5.9596 6.0445 6.0445 6.1247 6.1247 6.2883 6.2883 6.5921 6.5921 6.6059 6.6059 7.0430 7.0430 7.6986 7.6986 7.8177 7.8177 7.8768 7.8768 7.9730 7.9730 8.4597 8.4597 8.6272 8.6272 8.8600 8.8600 9.1076 9.1076 9.3089 9.3089 12.5584 12.5584 13.3253 13.3253 13.9996 13.9996 14.1291 14.1291 14.3909 14.3909 15.0174 15.0174 15.1242 15.1242 15.1737 15.1737 15.8738 15.8738 16.1969 16.1969 16.4499 16.4499 16.6082 16.6082 17.0607 17.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1718 ( 7372 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7710 -30.7710 -30.4839 -30.4839 -30.4838 -30.4838 -30.4821 -30.4821 -30.4821 -30.4821 -3.2010 -3.2010 -3.2006 -3.2006 -3.1823 -3.1823 -3.1820 -3.1820 -2.7559 -2.7559 -2.7548 -2.7548 -2.7339 -2.7339 -2.7320 -2.7320 -2.7243 -2.7243 -2.7243 -2.7243 2.0718 2.0718 2.5271 2.5271 5.4263 5.4263 5.5077 5.5077 5.5517 5.5517 5.6673 5.6673 5.9393 5.9393 5.9594 5.9594 5.9998 5.9998 6.0588 6.0588 6.3575 6.3575 6.4650 6.4650 6.7472 6.7472 6.9997 6.9997 7.7643 7.7643 7.8982 7.8982 7.9726 7.9726 7.9901 7.9901 8.5877 8.5877 8.6350 8.6350 8.7109 8.7109 8.9534 8.9534 9.6534 9.6534 10.9237 10.9237 13.6190 13.6190 13.9901 13.9901 14.4790 14.4790 14.8666 14.8666 15.2045 15.2045 15.2233 15.2233 15.6401 15.6401 15.9390 15.9390 16.2884 16.2884 16.4584 16.4584 16.5882 16.5882 16.9228 16.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7393 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7710 -30.7710 -30.4840 -30.4840 -30.4839 -30.4839 -30.4822 -30.4822 -30.4821 -30.4821 -3.2009 -3.2009 -3.2001 -3.2001 -3.1839 -3.1839 -3.1833 -3.1833 -2.7565 -2.7565 -2.7542 -2.7542 -2.7356 -2.7356 -2.7315 -2.7315 -2.7242 -2.7242 -2.7242 -2.7242 2.1155 2.1155 3.0256 3.0256 5.2930 5.2930 5.4053 5.4053 5.6304 5.6304 5.7118 5.7118 5.8236 5.8236 5.9415 5.9415 6.0618 6.0618 6.1381 6.1381 6.4665 6.4665 6.6925 6.6925 6.7972 6.7972 7.0887 7.0887 7.6780 7.6780 7.7187 7.7187 7.7936 7.7936 7.9414 7.9414 8.4176 8.4176 8.5815 8.5815 8.7791 8.7791 9.0555 9.0555 9.2457 9.2457 11.9574 11.9574 12.8037 12.8037 13.1541 13.1541 13.3601 13.3601 13.4625 13.4625 14.1487 14.1487 14.8532 14.8532 15.1157 15.1157 15.2820 15.2820 16.0750 16.0750 16.4116 16.4116 17.3964 17.3964 17.4203 17.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1650 0.1718 ( 7387 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7710 -30.7710 -30.4839 -30.4839 -30.4839 -30.4839 -30.4821 -30.4821 -30.4821 -30.4821 -3.2007 -3.2007 -3.2003 -3.2003 -3.1837 -3.1837 -3.1834 -3.1834 -2.7559 -2.7559 -2.7548 -2.7548 -2.7346 -2.7346 -2.7325 -2.7325 -2.7242 -2.7242 -2.7242 -2.7242 2.2975 2.2975 2.7391 2.7391 5.3751 5.3751 5.5084 5.5084 5.5775 5.5775 5.7070 5.7070 5.8725 5.8725 5.9647 5.9647 5.9758 5.9758 6.0725 6.0725 6.4534 6.4534 6.5536 6.5536 6.9557 6.9557 7.1183 7.1183 7.7506 7.7506 7.7928 7.7928 7.9078 7.9078 7.9691 7.9691 8.5156 8.5156 8.5860 8.5860 8.6318 8.6318 8.8965 8.8965 9.6303 9.6303 10.9630 10.9630 12.3483 12.3483 12.8640 12.8640 13.5300 13.5300 13.9289 13.9289 14.2422 14.2422 14.5171 14.5171 15.8467 15.8467 16.1036 16.1036 16.5384 16.5384 17.0566 17.0566 17.1051 17.1051 17.7946 17.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7400 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4840 -30.4840 -30.4840 -30.4840 -30.4822 -30.4822 -30.4821 -30.4821 -3.2005 -3.2005 -3.1996 -3.1996 -3.1871 -3.1871 -3.1867 -3.1867 -2.7573 -2.7573 -2.7550 -2.7550 -2.7369 -2.7369 -2.7326 -2.7326 -2.7236 -2.7236 -2.7233 -2.7233 2.7705 2.7705 3.5647 3.5647 5.0456 5.0456 5.5413 5.5413 5.5921 5.5921 5.7579 5.7579 5.9063 5.9063 5.9892 5.9892 6.1288 6.1288 6.1785 6.1785 6.6468 6.6468 6.8462 6.8462 7.1135 7.1135 7.2909 7.2909 7.4746 7.4746 7.5830 7.5830 7.8930 7.8930 7.9844 7.9844 8.2946 8.2946 8.4559 8.4559 8.5924 8.5924 8.9796 8.9796 9.0727 9.0727 9.8242 9.8242 11.1226 11.1226 11.7781 11.7781 12.1773 12.1773 13.5995 13.5995 13.7900 13.7900 14.3274 14.3274 14.5145 14.5145 14.7320 14.7320 16.0063 16.0063 16.5080 16.5080 18.1067 18.1067 18.4619 18.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7171 0.7171 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 0.3299 0.1718 ( 7403 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4840 -30.4840 -30.4840 -30.4840 -30.4822 -30.4822 -30.4822 -30.4822 -3.2003 -3.2003 -3.1998 -3.1998 -3.1870 -3.1870 -3.1868 -3.1868 -2.7567 -2.7567 -2.7555 -2.7555 -2.7358 -2.7358 -2.7337 -2.7337 -2.7236 -2.7236 -2.7234 -2.7234 2.9357 2.9357 3.3245 3.3245 5.1583 5.1583 5.4033 5.4033 5.6966 5.6966 5.8343 5.8343 5.9023 5.9023 6.0050 6.0050 6.0209 6.0209 6.1005 6.1005 6.6289 6.6289 6.7275 6.7275 7.1361 7.1361 7.2630 7.2630 7.6358 7.6358 7.7151 7.7151 7.8796 7.8796 8.0177 8.0177 8.3629 8.3629 8.4382 8.4382 8.5140 8.5140 8.8051 8.8051 9.5581 9.5581 10.0928 10.0928 10.7275 10.7275 11.2820 11.2820 12.2056 12.2056 13.0597 13.0597 13.5925 13.5925 14.2000 14.2000 14.7082 14.7082 15.7003 15.7003 16.7913 16.7913 17.2584 17.2584 17.3540 17.3540 18.4450 18.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2415 0.2415 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 0.4949-0.0000 ( 7430 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7712 -30.7712 -30.7712 -30.7712 -30.4842 -30.4842 -30.4841 -30.4841 -30.4822 -30.4822 -30.4822 -30.4822 -3.2008 -3.2008 -3.1998 -3.1998 -3.1894 -3.1894 -3.1893 -3.1893 -2.7586 -2.7586 -2.7562 -2.7562 -2.7377 -2.7377 -2.7334 -2.7334 -2.7227 -2.7227 -2.7223 -2.7223 3.6585 3.6585 4.1671 4.1671 4.6909 4.6909 5.4536 5.4536 5.6820 5.6820 5.7360 5.7360 6.0342 6.0342 6.0897 6.0897 6.1990 6.1990 6.2729 6.2729 6.6063 6.6063 6.9423 6.9423 7.1592 7.1592 7.2693 7.2693 7.4258 7.4258 7.6873 7.6873 7.8781 7.8781 8.0223 8.0223 8.2071 8.2071 8.3592 8.3592 8.6632 8.6632 8.8390 8.8390 8.9984 8.9984 9.0123 9.0123 9.5799 9.5799 10.7564 10.7564 10.9239 10.9239 12.9092 12.9092 14.1680 14.1680 14.2327 14.2327 14.4854 14.4854 15.1750 15.1750 16.1381 16.1381 16.3574 16.3574 17.2133 17.2133 17.5106 17.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949 0.1718 ( 7394 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4841 -30.4841 -30.4841 -30.4841 -30.4822 -30.4822 -30.4821 -30.4821 -3.2005 -3.2005 -3.1999 -3.1999 -3.1894 -3.1894 -3.1893 -3.1893 -2.7579 -2.7579 -2.7568 -2.7568 -2.7366 -2.7366 -2.7345 -2.7345 -2.7226 -2.7226 -2.7224 -2.7224 3.7700 3.7700 4.0164 4.0164 4.8709 4.8709 5.2346 5.2346 5.8122 5.8122 5.8479 5.8479 6.0149 6.0149 6.0651 6.0651 6.1653 6.1653 6.2177 6.2177 6.5780 6.5780 6.7491 6.7491 7.0639 7.0639 7.1433 7.1433 7.5006 7.5006 7.6850 7.6850 7.9730 7.9730 8.1515 8.1515 8.1936 8.1936 8.4252 8.4252 8.5119 8.5119 8.6578 8.6578 9.0028 9.0028 9.2560 9.2560 10.0020 10.0020 10.8865 10.8865 11.3795 11.3795 12.3375 12.3375 13.3007 13.3007 13.7962 13.7962 14.3802 14.3802 15.0228 15.0228 16.5286 16.5286 17.1559 17.1559 17.9568 17.9568 18.5701 18.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.2474-0.0000 ( 7388 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4840 -30.4840 -30.4840 -30.4840 -30.4822 -30.4822 -30.4821 -30.4821 -3.2005 -3.2005 -3.1997 -3.1997 -3.1862 -3.1862 -3.1858 -3.1858 -2.7569 -2.7569 -2.7546 -2.7546 -2.7365 -2.7365 -2.7322 -2.7322 -2.7240 -2.7240 -2.7238 -2.7238 2.5597 2.5597 3.3972 3.3972 5.1833 5.1833 5.4178 5.4178 5.6555 5.6555 5.7709 5.7709 5.8422 5.8422 5.9698 5.9698 6.0807 6.0807 6.1712 6.1712 6.6076 6.6076 6.8035 6.8035 7.1314 7.1314 7.1466 7.1466 7.4974 7.4974 7.7487 7.7487 7.7952 7.7952 7.9050 7.9050 8.3137 8.3137 8.5100 8.5100 8.6648 8.6648 8.9779 8.9779 9.1305 9.1305 10.7395 10.7395 11.0921 11.0921 12.1607 12.1607 12.5425 12.5425 13.0993 13.0993 13.7303 13.7303 14.3241 14.3241 15.1345 15.1345 15.4042 15.4042 16.4561 16.4561 16.5497 16.5497 17.1724 17.1724 18.5615 18.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8962 0.8962 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 = 0.1429 0.2474 0.1718 ( 7386 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4840 -30.4840 -30.4840 -30.4840 -30.4822 -30.4822 -30.4821 -30.4821 -3.2003 -3.2003 -3.1999 -3.1999 -3.1861 -3.1861 -3.1859 -3.1859 -2.7564 -2.7564 -2.7552 -2.7552 -2.7354 -2.7354 -2.7333 -2.7333 -2.7240 -2.7240 -2.7238 -2.7238 2.7314 2.7314 3.1403 3.1403 5.2711 5.2711 5.4569 5.4569 5.6143 5.6143 5.8021 5.8021 5.8679 5.8679 5.9845 5.9845 5.9931 5.9931 6.0900 6.0900 6.5834 6.5834 6.6717 6.6717 7.1627 7.1627 7.2763 7.2763 7.6012 7.6012 7.7951 7.7951 7.8442 7.8442 7.9704 7.9704 8.3848 8.3848 8.5168 8.5168 8.5331 8.5331 8.8087 8.8087 9.5939 9.5939 10.8021 10.8021 11.1766 11.1766 11.6691 11.6691 11.8586 11.8586 12.1724 12.1724 14.8890 14.8890 15.0483 15.0483 15.6089 15.6089 15.8622 15.8622 16.2341 16.2341 16.8111 16.8111 16.8594 16.8594 17.6585 17.6585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7852 0.7851 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 = 0.1429 0.4124-0.0000 ( 7407 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4841 -30.4841 -30.4841 -30.4841 -30.4822 -30.4822 -30.4821 -30.4821 -3.2004 -3.2004 -3.1994 -3.1994 -3.1892 -3.1892 -3.1890 -3.1890 -2.7580 -2.7580 -2.7557 -2.7557 -2.7376 -2.7376 -2.7332 -2.7332 -2.7235 -2.7235 -2.7231 -2.7231 3.3525 3.3525 3.9912 3.9912 4.9597 4.9597 5.5478 5.5478 5.6374 5.6374 5.7239 5.7239 5.9719 5.9719 6.0701 6.0701 6.1333 6.1333 6.2170 6.2170 6.6426 6.6426 6.8412 6.8412 7.1949 7.1949 7.2851 7.2851 7.4703 7.4703 7.6777 7.6777 7.8620 7.8620 8.0203 8.0203 8.3807 8.3807 8.4646 8.4646 8.6188 8.6188 8.8527 8.8527 8.9674 8.9674 9.1468 9.1468 10.1003 10.1003 10.3687 10.3687 11.6844 11.6844 11.9792 11.9792 13.7678 13.7678 14.1571 14.1571 15.2879 15.2879 15.7763 15.7763 16.2295 16.2295 17.7501 17.7501 17.9651 17.9651 18.2953 18.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1718 ( 7384 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7711 -30.7711 -30.7711 -30.7711 -30.4841 -30.4841 -30.4841 -30.4841 -30.4822 -30.4822 -30.4821 -30.4821 -3.2001 -3.2001 -3.1996 -3.1996 -3.1892 -3.1892 -3.1891 -3.1891 -2.7574 -2.7574 -2.7562 -2.7562 -2.7365 -2.7365 -2.7343 -2.7343 -2.7235 -2.7235 -2.7230 -2.7230 3.4927 3.4927 3.8080 3.8080 5.0894 5.0894 5.3859 5.3859 5.7073 5.7073 5.8348 5.8348 5.9554 5.9554 6.0417 6.0417 6.0734 6.0734 6.1180 6.1180 6.6996 6.6996 6.8027 6.8027 7.1050 7.1050 7.2248 7.2248 7.4571 7.4571 7.7315 7.7315 7.9223 7.9223 8.1338 8.1338 8.3075 8.3075 8.4037 8.4037 8.4957 8.4957 8.6681 8.6681 9.3254 9.3254 9.6500 9.6500 10.1438 10.1438 10.4759 10.4759 11.2381 11.2381 11.6908 11.6908 13.6216 13.6216 14.5901 14.5901 15.3372 15.3372 15.6380 15.6380 16.1347 16.1347 16.8642 16.8642 17.8115 17.8115 18.5093 18.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7412 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7712 -30.7712 -30.7711 -30.7711 -30.4841 -30.4841 -30.4841 -30.4841 -30.4822 -30.4822 -30.4821 -30.4821 -3.2005 -3.2005 -3.1994 -3.1994 -3.1905 -3.1905 -3.1904 -3.1904 -2.7586 -2.7586 -2.7563 -2.7563 -2.7381 -2.7381 -2.7336 -2.7336 -2.7231 -2.7231 -2.7227 -2.7227 3.9825 3.9825 4.3405 4.3405 4.7218 4.7218 5.5276 5.5276 5.6487 5.6487 5.7573 5.7573 5.9807 5.9807 6.1536 6.1536 6.2055 6.2055 6.2330 6.2330 6.5590 6.5590 6.8391 6.8391 7.1832 7.1832 7.3304 7.3304 7.3586 7.3586 7.6807 7.6807 7.8404 7.8404 8.0109 8.0109 8.1639 8.1639 8.3429 8.3429 8.5816 8.5816 8.8579 8.8579 9.1169 9.1169 9.1758 9.1758 9.4025 9.4025 10.0966 10.0966 10.6797 10.6797 11.4883 11.4883 13.7252 13.7252 14.4505 14.4505 15.3935 15.3935 15.8269 15.8269 16.5298 16.5298 17.1769 17.1769 17.4443 17.4443 18.1350 18.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1718 ( 7418 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7712 -30.7712 -30.7712 -30.7712 -30.4842 -30.4842 -30.4841 -30.4841 -30.4822 -30.4822 -30.4822 -30.4822 -3.2002 -3.2002 -3.1997 -3.1997 -3.1905 -3.1905 -3.1904 -3.1904 -2.7580 -2.7580 -2.7568 -2.7568 -2.7370 -2.7370 -2.7348 -2.7348 -2.7232 -2.7232 -2.7226 -2.7226 4.0567 4.0567 4.2277 4.2277 4.9249 4.9249 5.3132 5.3132 5.7872 5.7872 5.8450 5.8450 5.9817 5.9817 6.0950 6.0950 6.1941 6.1941 6.2063 6.2063 6.5106 6.5106 6.6380 6.6380 7.1354 7.1354 7.2027 7.2027 7.3666 7.3666 7.6762 7.6762 7.9595 7.9595 8.0763 8.0763 8.2555 8.2555 8.3932 8.3932 8.4525 8.4525 8.6396 8.6396 8.9701 8.9701 9.1226 9.1226 9.9185 9.9185 10.6503 10.6503 10.8646 10.8646 11.3589 11.3589 13.5745 13.5745 13.7000 13.7000 15.1186 15.1186 15.6000 15.6000 16.1165 16.1165 16.6685 16.6685 18.6755 18.6755 18.9862 18.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7420 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7712 -30.7712 -30.7711 -30.7711 -30.4842 -30.4842 -30.4841 -30.4841 -30.4822 -30.4822 -30.4822 -30.4822 -3.2000 -3.2000 -3.1989 -3.1989 -3.1915 -3.1915 -3.1912 -3.1912 -2.7583 -2.7583 -2.7561 -2.7561 -2.7384 -2.7384 -2.7338 -2.7338 -2.7236 -2.7236 -2.7234 -2.7234 4.0133 4.0133 4.3881 4.3881 5.0583 5.0583 5.5128 5.5128 5.6820 5.6820 5.8227 5.8227 5.9630 5.9630 6.0320 6.0320 6.2107 6.2107 6.2399 6.2399 6.3568 6.3568 6.9728 6.9728 7.1660 7.1660 7.2156 7.2156 7.4443 7.4443 7.6661 7.6661 7.7296 7.7296 8.1686 8.1686 8.2122 8.2122 8.3697 8.3697 8.5438 8.5438 8.7145 8.7145 8.8242 8.8242 9.1930 9.1930 9.8791 9.8791 9.9120 9.9120 10.2295 10.2295 11.3300 11.3300 12.4599 12.4599 14.5223 14.5223 16.4613 16.4613 16.9136 16.9136 17.3063 17.3063 17.6474 17.6474 18.0494 18.0494 18.1237 18.1237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1718 ( 7422 PWs) bands (ev): -63.8303 -63.8303 -63.8303 -63.8303 -30.7712 -30.7712 -30.7712 -30.7712 -30.4842 -30.4842 -30.4842 -30.4842 -30.4822 -30.4822 -30.4822 -30.4822 -3.1997 -3.1997 -3.1992 -3.1992 -3.1914 -3.1914 -3.1913 -3.1913 -2.7578 -2.7578 -2.7565 -2.7565 -2.7373 -2.7373 -2.7349 -2.7349 -2.7240 -2.7240 -2.7231 -2.7231 4.0993 4.0993 4.2859 4.2859 5.2007 5.2007 5.4717 5.4717 5.7104 5.7104 5.8597 5.8597 5.9544 5.9544 6.0361 6.0361 6.1342 6.1342 6.1870 6.1870 6.3909 6.3909 6.7735 6.7735 7.0530 7.0530 7.2567 7.2567 7.4139 7.4139 7.6402 7.6402 7.9179 7.9179 8.1208 8.1208 8.2113 8.2113 8.3470 8.3470 8.4831 8.4831 8.6326 8.6326 9.0079 9.0079 9.2283 9.2283 9.5336 9.5336 9.8511 9.8511 10.8929 10.8929 11.7353 11.7353 12.9577 12.9577 13.7616 13.7616 15.0113 15.0113 15.5433 15.5433 17.5366 17.5366 18.2251 18.2251 18.3712 18.3712 18.5289 18.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1900 ev ! total energy = -936.09605738 Ry Harris-Foulkes estimate = -936.09605738 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -363.82925204 Ry hartree contribution = 259.16136184 Ry xc contribution = -249.47781670 Ry ewald contribution = -581.95009939 Ry smearing contrib. (-TS) = -0.00025109 Ry convergence has been achieved in 10 iterations Writing output data file MgGaAu2.save init_run : 2.35s CPU 2.51s WALL ( 1 calls) electrons : 76.56s CPU 78.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.93s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 65.60s CPU 66.28s WALL ( 11 calls) sum_band : 9.44s CPU 10.16s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.42s CPU 2.24s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 368 calls) cegterg : 63.11s CPU 63.70s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.29s WALL ( 176 calls) addusdens : 0.90s CPU 1.53s WALL ( 11 calls) Called by *egterg: h_psi : 37.73s CPU 38.22s WALL ( 847 calls) s_psi : 3.58s CPU 3.59s WALL ( 847 calls) g_psi : 0.11s CPU 0.09s WALL ( 655 calls) cdiaghg : 15.08s CPU 15.34s WALL ( 815 calls) cegterg:over : 2.83s CPU 2.77s WALL ( 655 calls) cegterg:upda : 2.42s CPU 2.39s WALL ( 655 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 186 calls) cdiaghg:chol : 0.90s CPU 0.94s WALL ( 815 calls) cdiaghg:inve : 0.60s CPU 0.68s WALL ( 815 calls) cdiaghg:para : 1.28s CPU 1.24s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 31.26s CPU 31.63s WALL ( 847 calls) h_psi:vnl : 6.38s CPU 6.47s WALL ( 847 calls) add_vuspsi : 3.46s CPU 3.43s WALL ( 847 calls) General routines calbec : 3.97s CPU 4.11s WALL ( 1023 calls) fft : 0.18s CPU 0.20s WALL ( 335 calls) ffts : 0.03s CPU 0.02s WALL ( 88 calls) fftw : 34.22s CPU 34.62s WALL ( 254724 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 9.26s CPU 9.44s WALL ( 255147 calls) PWSCF : 1m23.10s CPU 1m26.66s WALL This run was terminated on: 13:24:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=