Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:17:41 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 25 15 4 695 325 54 Max 26 16 5 698 344 59 Sum 913 559 163 25037 11967 2015 bravais-lattice index = 14 lattice parameter (alat) = 5.8247 a.u. unit-cell volume = 195.1435 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 5.824702 celldm(2)= 1.000000 celldm(3)= 1.140256 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 1.140256 ) 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 0.876996 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1252852), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2505704), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3758556), wk = 0.0035273 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1283001 0.1252852), wk = 0.0211640 k( 7) = ( 0.0000000 0.1283001 0.2505704), wk = 0.0211640 k( 8) = ( 0.0000000 0.1283001 0.3758556), wk = 0.0211640 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2566001 0.1252852), wk = 0.0211640 k( 11) = ( 0.0000000 0.2566001 0.2505704), wk = 0.0211640 k( 12) = ( 0.0000000 0.2566001 0.3758556), wk = 0.0211640 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3849002 0.1252852), wk = 0.0211640 k( 15) = ( 0.0000000 0.3849002 0.2505704), wk = 0.0211640 k( 16) = ( 0.0000000 0.3849002 0.3758556), wk = 0.0211640 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.5132002 0.1252852), wk = 0.0211640 k( 19) = ( 0.0000000 0.5132002 0.2505704), wk = 0.0211640 k( 20) = ( 0.0000000 0.5132002 0.3758556), wk = 0.0211640 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1924501 0.1252852), wk = 0.0211640 k( 23) = ( 0.1111111 0.1924501 0.2505704), wk = 0.0211640 k( 24) = ( 0.1111111 0.1924501 0.3758556), wk = 0.0211640 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.3207501 0.1252852), wk = 0.0423280 k( 27) = ( 0.1111111 0.3207501 0.2505704), wk = 0.0423280 k( 28) = ( 0.1111111 0.3207501 0.3758556), wk = 0.0423280 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.4490502 0.1252852), wk = 0.0423280 k( 31) = ( 0.1111111 0.4490502 0.2505704), wk = 0.0423280 k( 32) = ( 0.1111111 0.4490502 0.3758556), wk = 0.0423280 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.5773503 0.1252852), wk = 0.0211640 k( 35) = ( 0.1111111 0.5773503 0.2505704), wk = 0.0211640 k( 36) = ( 0.1111111 0.5773503 0.3758556), wk = 0.0211640 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.3849002 0.1252852), wk = 0.0211640 k( 39) = ( 0.2222222 0.3849002 0.2505704), wk = 0.0211640 k( 40) = ( 0.2222222 0.3849002 0.3758556), wk = 0.0211640 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.5132002 0.1252852), wk = 0.0423280 k( 43) = ( 0.2222222 0.5132002 0.2505704), wk = 0.0423280 k( 44) = ( 0.2222222 0.5132002 0.3758556), wk = 0.0423280 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.5773503 0.1252852), wk = 0.0070547 k( 47) = ( 0.3333333 0.5773503 0.2505704), wk = 0.0070547 k( 48) = ( 0.3333333 0.5773503 0.3758556), wk = 0.0070547 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0211640 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0211640 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0211640 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0211640 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0211640 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0211640 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0211640 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0211640 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0211640 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0211640 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0211640 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0211640 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0211640 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0211640 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0211640 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0423280 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0423280 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0423280 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0423280 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0423280 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0423280 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0211640 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0211640 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0211640 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0211640 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0211640 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0211640 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0423280 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0423280 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0423280 k( 45) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0070547 k( 47) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0070547 k( 48) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0070547 Dense grid: 25037 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 11967 G-vectors FFT dimensions: ( 30, 30, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.03 Mb ( 44, 42) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 698) G-vector shells 0.00 Mb ( 321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 42, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 15.99851, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 2.3 secs total energy = -139.27518797 Ry Harris-Foulkes estimate = -139.49033111 Ry estimated scf accuracy < 0.31814561 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.5 total cpu time spent up to now is 3.4 secs total energy = -139.35767874 Ry Harris-Foulkes estimate = -139.39114692 Ry estimated scf accuracy < 0.06231129 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 2.2 total cpu time spent up to now is 4.3 secs total energy = -139.37186929 Ry Harris-Foulkes estimate = -139.37204331 Ry estimated scf accuracy < 0.00090886 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 3.5 total cpu time spent up to now is 5.5 secs total energy = -139.37204483 Ry Harris-Foulkes estimate = -139.37204766 Ry estimated scf accuracy < 0.00002484 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs total energy = -139.37204891 Ry Harris-Foulkes estimate = -139.37204885 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 3.2 total cpu time spent up to now is 7.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1499 PWs) bands (ev): -66.1363 -66.1363 -33.0685 -33.0685 -32.7854 -32.7854 -32.7756 -32.7756 -3.3896 -3.3896 6.1365 6.1365 9.4144 9.4144 9.4175 9.4175 10.7391 10.7391 15.3752 15.3752 15.3827 15.3827 17.1454 17.1454 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 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 0.1253 ( 1492 PWs) bands (ev): -66.1362 -66.1362 -33.0688 -33.0688 -32.7854 -32.7854 -32.7765 -32.7765 -3.2135 -3.2135 4.9353 4.9353 9.4814 9.4814 9.4845 9.4845 12.3560 12.3560 15.4338 15.4338 15.4405 15.4405 17.1241 17.1241 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 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 0.2506 ( 1504 PWs) bands (ev): -66.1361 -66.1361 -33.0697 -33.0697 -32.7852 -32.7852 -32.7787 -32.7787 -2.7344 -2.7344 3.1011 3.1011 9.6397 9.6397 9.6429 9.6429 15.4153 15.4153 15.5740 15.5740 15.5785 15.5785 17.0753 17.0753 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 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 0.3759 ( 1492 PWs) bands (ev): -66.1360 -66.1360 -33.0704 -33.0704 -32.7849 -32.7849 -32.7804 -32.7804 -2.1941 -2.1941 1.8111 1.8111 9.7753 9.7753 9.7786 9.7786 15.6964 15.6964 15.6989 15.6989 17.0354 17.0354 18.4680 18.4680 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 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 0.1283-0.0000 ( 1483 PWs) bands (ev): -66.1359 -66.1359 -33.0702 -33.0702 -32.7884 -32.7884 -32.7759 -32.7759 -3.1744 -3.1744 6.3454 6.3454 8.3797 8.3797 8.9405 8.9405 10.9328 10.9328 15.1886 15.1886 16.2888 16.2888 17.6320 17.6320 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1253 ( 1484 PWs) bands (ev): -66.1358 -66.1358 -33.0705 -33.0705 -32.7883 -32.7883 -32.7768 -32.7768 -3.0004 -3.0004 5.1522 5.1522 8.4618 8.4618 9.0040 9.0040 12.5220 12.5220 15.2913 15.2913 16.3513 16.3513 17.0503 17.0504 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 0.9648 0.9648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2506 ( 1484 PWs) bands (ev): -66.1357 -66.1357 -33.0713 -33.0713 -32.7881 -32.7881 -32.7790 -32.7790 -2.5277 -2.5277 3.3308 3.3308 8.6556 8.6556 9.1537 9.1537 15.1600 15.1600 15.8931 15.8931 16.2326 16.2326 16.5011 16.5011 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3759 ( 1483 PWs) bands (ev): -66.1356 -66.1356 -33.0720 -33.0720 -32.7879 -32.7879 -32.7806 -32.7806 -1.9979 -1.9979 2.0543 2.0543 8.8269 8.8269 9.2817 9.2817 15.5546 15.5546 15.7105 15.7105 16.6324 16.6324 18.6686 18.6686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1490 PWs) bands (ev): -66.1349 -66.1349 -33.0748 -33.0748 -32.7962 -32.7962 -32.7763 -32.7763 -2.5340 -2.5340 6.2350 6.2350 6.9630 6.9630 8.0552 8.0552 11.5109 11.5109 14.5605 14.5605 16.4643 16.4643 18.4374 18.4383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1253 ( 1488 PWs) bands (ev): -66.1348 -66.1348 -33.0751 -33.0751 -32.7961 -32.7961 -32.7772 -32.7772 -2.3658 -2.3658 5.7844 5.7844 6.3501 6.3501 8.1134 8.1134 12.9887 12.9887 14.6852 14.6852 15.5398 15.5398 18.5074 18.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2506 ( 1495 PWs) bands (ev): -66.1347 -66.1347 -33.0758 -33.0758 -32.7960 -32.7960 -32.7793 -32.7793 -1.9119 -1.9119 4.0096 4.0096 6.5915 6.5915 8.2502 8.2502 13.7927 13.7927 14.9556 14.9556 16.4090 16.4090 18.6739 18.6739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3759 ( 1496 PWs) bands (ev): -66.1346 -66.1346 -33.0764 -33.0764 -32.7958 -32.7958 -32.7809 -32.7809 -1.4117 -1.4117 2.7724 2.7724 6.8212 6.8212 8.3668 8.3668 13.0326 13.0326 15.3320 15.3320 18.8303 18.8303 19.0495 19.0495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1490 PWs) bands (ev): -66.1337 -66.1337 -33.0803 -33.0803 -32.8051 -32.8051 -32.7766 -32.7766 -1.4841 -1.4841 3.9436 3.9436 7.3179 7.3179 7.9432 7.9432 12.3378 12.3378 14.0705 14.0705 14.2871 14.2871 17.7499 17.7499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1253 ( 1486 PWs) bands (ev): -66.1337 -66.1337 -33.0805 -33.0805 -32.8050 -32.8050 -32.7775 -32.7775 -1.3253 -1.3253 4.0604 4.0604 6.8275 6.8275 7.3723 7.3723 12.7775 12.7775 13.7984 13.7984 14.7594 14.7594 18.9161 18.9161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2506 ( 1494 PWs) bands (ev): -66.1336 -66.1336 -33.0811 -33.0811 -32.8048 -32.8048 -32.7794 -32.7794 -0.9007 -0.9007 4.3520 4.3520 5.1160 5.1160 7.4999 7.4999 11.4254 11.4254 14.4496 14.4496 17.2295 17.2295 19.4275 19.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3759 ( 1492 PWs) bands (ev): -66.1335 -66.1335 -33.0816 -33.0816 -32.8047 -32.8047 -32.7809 -32.7809 -0.4437 -0.4437 3.9187 3.9187 4.6568 4.6568 7.6084 7.6084 10.4699 10.4699 14.9367 14.9367 18.5369 18.5731 18.5733 20.4426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1500 PWs) bands (ev): -66.1330 -66.1330 -33.0841 -33.0841 -32.8108 -32.8108 -32.7767 -32.7767 -0.0743 -0.0743 1.8680 1.8680 6.9216 6.9216 9.0422 9.0422 12.4980 12.4980 12.8849 12.8849 14.2528 14.2528 16.4896 16.4896 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 0.6232 0.6232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1253 ( 1497 PWs) bands (ev): -66.1330 -66.1330 -33.0843 -33.0843 -32.8107 -32.8107 -32.7776 -32.7776 0.0719 0.0719 2.0022 2.0022 6.9739 6.9739 8.0189 8.0189 11.0979 11.0979 13.5693 13.5693 15.5543 15.5543 17.7428 17.7428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2506 ( 1498 PWs) bands (ev): -66.1329 -66.1329 -33.0848 -33.0848 -32.8106 -32.8106 -32.7794 -32.7794 0.4593 0.4593 2.3478 2.3478 6.4019 6.4019 7.0968 7.0968 9.4225 9.4225 14.1627 14.1627 18.2122 18.2123 18.9962 18.9965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3759 ( 1497 PWs) bands (ev): -66.1328 -66.1328 -33.0852 -33.0852 -32.8104 -32.8104 -32.7809 -32.7809 0.8674 0.8674 2.6920 2.6920 5.2934 5.2934 7.2013 7.2013 8.3580 8.3580 14.7044 14.7044 18.0743 18.0743 18.1405 18.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1477 PWs) bands (ev): -66.1352 -66.1352 -33.0733 -33.0733 -32.7937 -32.7937 -32.7763 -32.7763 -2.7466 -2.7466 6.7593 6.7593 7.0943 7.0943 7.9133 7.9133 11.3619 11.3619 15.5642 15.5642 16.4252 16.4252 17.0586 17.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1253 ( 1485 PWs) bands (ev): -66.1351 -66.1351 -33.0737 -33.0737 -32.7937 -32.7937 -32.7772 -32.7772 -2.5765 -2.5765 5.5806 5.5806 7.1869 7.1869 7.9926 7.9926 12.9112 12.9112 15.6993 15.6993 15.7436 15.7436 17.0426 17.0426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2506 ( 1488 PWs) bands (ev): -66.1350 -66.1350 -33.0744 -33.0744 -32.7935 -32.7935 -32.7793 -32.7793 -2.1165 -2.1165 3.7855 3.7855 7.4157 7.4157 8.1553 8.1553 14.5886 14.5886 15.4488 15.4488 16.4219 16.4219 17.2031 17.2031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3759 ( 1491 PWs) bands (ev): -66.1349 -66.1349 -33.0750 -33.0750 -32.7933 -32.7933 -32.7809 -32.7809 -1.6067 -1.6067 2.5351 2.5351 7.6259 7.6259 8.2928 8.2928 13.8308 13.8308 16.0635 16.0635 17.3696 17.3696 18.3059 18.3059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1489 PWs) bands (ev): -66.1341 -66.1341 -33.0784 -33.0784 -32.8020 -32.8020 -32.7768 -32.7768 -1.9014 -1.9014 5.1166 5.1166 6.8201 6.8201 7.5662 7.5662 12.1714 12.1714 15.1550 15.1550 15.2091 15.2091 17.4122 17.4122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1253 ( 1484 PWs) bands (ev): -66.1341 -66.1341 -33.0786 -33.0786 -32.8019 -32.8019 -32.7777 -32.7777 -1.7389 -1.7389 5.2224 5.2224 6.4096 6.4096 6.9204 6.9204 13.5587 13.5587 14.0454 14.0454 15.5645 15.5645 18.0705 18.0705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2506 ( 1495 PWs) bands (ev): -66.1340 -66.1340 -33.0793 -33.0793 -32.8017 -32.8017 -32.7797 -32.7797 -1.3029 -1.3029 4.6678 4.6678 5.5075 5.5075 7.0810 7.0810 12.4655 12.4655 15.5634 15.5634 16.7749 16.7749 18.0267 18.0267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3759 ( 1495 PWs) bands (ev): -66.1339 -66.1339 -33.0798 -33.0798 -32.8015 -32.8015 -32.7813 -32.7813 -0.8295 -0.8295 3.4717 3.4717 5.7619 5.7619 7.2319 7.2319 11.5531 11.5531 16.0498 16.0498 16.7435 16.7435 19.0326 19.0326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1496 PWs) bands (ev): -66.1332 -66.1332 -33.0830 -33.0830 -32.8091 -32.8091 -32.7772 -32.7772 -0.6644 -0.6644 2.9802 2.9802 6.1844 6.1844 8.6728 8.6728 13.1886 13.1886 13.2074 13.2074 14.7092 14.7092 17.1150 17.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1253 ( 1497 PWs) bands (ev): -66.1331 -66.1331 -33.0832 -33.0832 -32.8090 -32.8090 -32.7781 -32.7781 -0.5128 -0.5128 3.1046 3.1046 6.2563 6.2563 7.6014 7.6014 11.9304 11.9304 14.4493 14.4493 15.3812 15.3812 17.9598 17.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2506 ( 1495 PWs) bands (ev): -66.1330 -66.1330 -33.0838 -33.0838 -32.8088 -32.8088 -32.7800 -32.7800 -0.1099 -0.1099 3.4233 3.4233 5.9134 5.9134 6.4551 6.4551 10.3288 10.3288 15.2102 15.2102 16.7716 16.7716 18.1335 18.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3759 ( 1492 PWs) bands (ev): -66.1329 -66.1329 -33.0842 -33.0842 -32.8086 -32.8086 -32.7815 -32.7815 0.3170 0.3170 3.7382 3.7382 4.7817 4.7817 6.6045 6.6045 9.3100 9.3100 15.5484 15.5484 16.0178 16.0178 20.7211 20.7211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1510 PWs) bands (ev): -66.1328 -66.1328 -33.0849 -33.0849 -32.8120 -32.8120 -32.7774 -32.7774 0.6473 0.6473 1.3459 1.3459 5.9726 5.9726 9.4646 9.4646 12.0786 12.0786 13.8882 13.8882 14.5136 14.5136 16.4402 16.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1253 ( 1494 PWs) bands (ev): -66.1328 -66.1328 -33.0851 -33.0851 -32.8118 -32.8118 -32.7782 -32.7782 0.7855 0.7855 1.4858 1.4858 6.0473 6.0473 8.4761 8.4761 10.7561 10.7561 14.5308 14.5308 15.9104 15.9104 17.2309 17.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2506 ( 1494 PWs) bands (ev): -66.1327 -66.1327 -33.0856 -33.0856 -32.8116 -32.8116 -32.7801 -32.7801 1.1532 1.1532 1.8445 1.8445 6.2279 6.2279 6.8995 6.8995 9.0360 9.0360 15.0366 15.0366 16.6148 16.6148 18.6836 18.6836 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 0.7233 0.7233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3759 ( 1500 PWs) bands (ev): -66.1326 -66.1326 -33.0860 -33.0860 -32.8114 -32.8114 -32.7816 -32.7816 1.5433 1.5433 2.1975 2.1975 5.8202 5.8202 6.3922 6.3922 7.9411 7.9411 15.2788 15.2788 15.8642 15.8642 20.8759 20.8759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1491 PWs) bands (ev): -66.1332 -66.1332 -33.0825 -33.0825 -32.8082 -32.8082 -32.7776 -32.7776 -0.8673 -0.8673 3.9914 3.9914 5.1074 5.1074 8.5334 8.5334 13.2025 13.2025 13.5819 13.5819 16.3159 16.3159 16.9705 16.9705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1253 ( 1497 PWs) bands (ev): -66.1332 -66.1332 -33.0828 -33.0828 -32.8081 -32.8081 -32.7786 -32.7786 -0.7139 -0.7139 4.1086 4.1086 5.1963 5.1963 7.4449 7.4449 12.4523 12.4523 14.6601 14.6601 16.7031 16.7031 17.3752 17.3752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2506 ( 1495 PWs) bands (ev): -66.1331 -66.1331 -33.0833 -33.0833 -32.8078 -32.8078 -32.7806 -32.7806 -0.3058 -0.3058 4.4098 4.4098 5.3781 5.3781 5.7979 5.7979 10.9014 10.9014 15.5357 15.5357 17.1072 17.1072 18.5070 18.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3759 ( 1491 PWs) bands (ev): -66.1330 -66.1330 -33.0837 -33.0837 -32.8076 -32.8076 -32.7821 -32.7821 0.1281 0.1281 4.5848 4.5848 4.7065 4.7065 5.6373 5.6373 9.9202 9.9202 14.6391 14.6391 17.8274 17.8274 18.9891 18.9891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1497 PWs) bands (ev): -66.1327 -66.1327 -33.0852 -33.0852 -32.8123 -32.8123 -32.7783 -32.7783 0.5101 0.5101 2.3495 2.3495 4.3549 4.3549 9.6922 9.6922 12.0613 12.0613 14.3815 14.3815 15.5489 15.5489 17.4461 17.4461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1253 ( 1497 PWs) bands (ev): -66.1326 -66.1326 -33.0854 -33.0854 -32.8121 -32.8121 -32.7792 -32.7792 0.6517 0.6517 2.4781 2.4781 4.4559 4.4559 8.6561 8.6561 10.9354 10.9354 15.7754 15.7754 16.2067 16.2067 16.8284 16.8284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2506 ( 1499 PWs) bands (ev): -66.1325 -66.1325 -33.0859 -33.0859 -32.8118 -32.8118 -32.7812 -32.7812 1.0251 1.0251 2.8103 2.8103 4.7051 4.7051 7.0425 7.0425 9.3240 9.3240 14.6016 14.6016 17.6149 17.6149 18.7764 18.7764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3759 ( 1502 PWs) bands (ev): -66.1325 -66.1325 -33.0863 -33.0863 -32.8116 -32.8116 -32.7828 -32.7828 1.4146 1.4146 3.1423 3.1423 4.9380 4.9380 5.9478 5.9478 8.2817 8.2817 13.6063 13.6063 18.0884 18.0884 20.9174 20.9174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1497 PWs) bands (ev): -66.1325 -66.1325 -33.0860 -33.0860 -32.8134 -32.8134 -32.7789 -32.7789 1.7722 1.7722 1.7745 1.7745 3.1841 3.1841 10.8756 10.8756 10.8756 10.8756 15.2547 15.2547 15.2611 15.2611 18.1529 18.1533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1253 ( 1494 PWs) bands (ev): -66.1324 -66.1324 -33.0862 -33.0862 -32.8132 -32.8132 -32.7798 -32.7798 1.9041 1.9041 1.9060 1.9060 3.2987 3.2987 9.8327 9.8327 9.8349 9.8349 15.7483 15.7483 16.6401 16.6401 16.6443 16.6443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2506 ( 1488 PWs) bands (ev): -66.1323 -66.1323 -33.0866 -33.0866 -32.8129 -32.8129 -32.7817 -32.7817 2.2511 2.2511 2.2520 2.2520 3.5783 3.5783 8.2456 8.2456 8.2502 8.2502 13.8639 13.8639 19.1078 19.1078 19.1091 19.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3759 ( 1509 PWs) bands (ev): -66.1323 -66.1323 -33.0872 -33.0872 -32.8127 -32.8127 -32.7834 -32.7834 2.6097 2.6097 2.6101 2.6101 3.8304 3.8304 7.1906 7.1906 7.1971 7.1971 12.7817 12.7817 20.8081 20.8081 20.8107 20.8108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0490 ev ! total energy = -139.37204897 Ry Harris-Foulkes estimate = -139.37204897 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.36235998 Ry hartree contribution = 48.49813159 Ry xc contribution = -23.54936478 Ry ewald contribution = -73.95841014 Ry smearing contrib. (-TS) = -0.00004567 Ry convergence has been achieved in 6 iterations Writing output data file MgB2.save init_run : 0.39s CPU 0.42s WALL ( 1 calls) electrons : 6.12s CPU 6.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.40s CPU 5.66s WALL ( 6 calls) sum_band : 0.66s CPU 0.69s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.02s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 624 calls) cegterg : 5.30s CPU 5.48s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.06s WALL ( 288 calls) addusdens : 0.02s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 3.02s CPU 3.04s WALL ( 1157 calls) s_psi : 0.04s CPU 0.06s WALL ( 1157 calls) g_psi : 0.01s CPU 0.01s WALL ( 821 calls) cdiaghg : 2.10s CPU 2.26s WALL ( 1109 calls) cegterg:over : 0.11s CPU 0.14s WALL ( 821 calls) cegterg:upda : 0.09s CPU 0.11s WALL ( 821 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 288 calls) cdiaghg:chol : 0.11s CPU 0.13s WALL ( 1109 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1109 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 2218 calls) Called by h_psi: h_psi:vloc : 2.81s CPU 2.85s WALL ( 1157 calls) h_psi:vnl : 0.21s CPU 0.19s WALL ( 1157 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 1157 calls) General routines calbec : 0.15s CPU 0.15s WALL ( 1445 calls) fft : 0.03s CPU 0.03s WALL ( 201 calls) ffts : 0.00s CPU 0.00s WALL ( 52 calls) fftw : 3.05s CPU 3.13s WALL ( 88844 calls) interpolate : 0.00s CPU 0.01s WALL ( 52 calls) Parallel routines fft_scatter : 1.74s CPU 1.73s WALL ( 89097 calls) PWSCF : 7.81s CPU 9.18s WALL This run was terminated on: 13:17:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=