Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:55:50 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 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 61 37 11 1455 689 113 Max 62 38 12 1458 702 116 Sum 2217 1353 405 52419 25067 4083 bravais-lattice index = 14 lattice parameter (alat) = 8.4924 a.u. unit-cell volume = 409.5502 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 8.492429 celldm(2)= 1.000000 celldm(3)= 0.668669 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.668669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.495507 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3343347 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3343347 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1661675), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3323350), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.4985025), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.6646700), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1661675), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.3323350), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.4985025), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.6646700), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1661675), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.3323350), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.4985025), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.6646700), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1661675), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.3323350), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.4985025), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.6646700), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1661675), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.3323350), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.4985025), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.6646700), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1661675), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.3323350), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.4985025), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.6646700), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1661675), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.3323350), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.4985025), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.6646700), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1661675), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.3323350), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.4985025), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.6646700), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1661675), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.3323350), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.4985025), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.6646700), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1661675), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.3323350), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.4985025), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.6646700), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.2222222), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0061728 Dense grid: 52419 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 25067 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 190, 32) NL pseudopotentials 0.05 Mb ( 95, 36) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1458) G-vector shells 0.01 Mb ( 701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 190, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 36, 2, 32) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 23.99812, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.1 secs per-process dynamical memory: 13.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 3.9 secs total energy = -258.15384348 Ry Harris-Foulkes estimate = -258.26879022 Ry estimated scf accuracy < 0.27616190 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 5.6 secs total energy = -258.17681940 Ry Harris-Foulkes estimate = -258.17674977 Ry estimated scf accuracy < 0.00254696 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.9 total cpu time spent up to now is 8.0 secs total energy = -258.17750702 Ry Harris-Foulkes estimate = -258.17740215 Ry estimated scf accuracy < 0.00007277 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.7 secs total energy = -258.17752567 Ry Harris-Foulkes estimate = -258.17751589 Ry estimated scf accuracy < 0.00000562 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -258.17752697 Ry Harris-Foulkes estimate = -258.17752694 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-11, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3113 PWs) bands (ev): -71.8636 -71.8636 -71.8626 -71.8626 -38.8041 -38.8041 -38.7969 -38.7969 -38.5263 -38.5263 -38.5176 -38.5176 -38.5029 -38.5029 -38.4989 -38.4989 -4.7915 -4.7915 0.2320 0.2320 0.2382 0.2382 1.2537 1.2537 6.4157 6.4157 6.7619 6.7619 10.9115 10.9115 10.9215 10.9215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1662 ( 3134 PWs) bands (ev): -71.8633 -71.8633 -71.8624 -71.8624 -38.8048 -38.8048 -38.7981 -38.7981 -38.5258 -38.5258 -38.5178 -38.5178 -38.5052 -38.5052 -38.5018 -38.5018 -4.6047 -4.6047 0.3552 0.3552 0.3611 0.3611 1.2565 1.2565 6.6205 6.6205 6.8421 6.8421 10.8430 10.8430 11.0194 11.0194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3323 ( 3146 PWs) bands (ev): -71.8625 -71.8625 -71.8618 -71.8618 -38.8066 -38.8066 -38.8012 -38.8012 -38.5244 -38.5244 -38.5193 -38.5193 -38.5102 -38.5102 -38.5086 -38.5086 -4.0526 -4.0526 0.6993 0.6993 0.7045 0.7045 1.1147 1.1147 6.9017 6.9017 7.2346 7.2346 9.3940 9.3940 10.9679 10.9693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4985 ( 3150 PWs) bands (ev): -71.8616 -71.8616 -71.8611 -71.8611 -38.8086 -38.8086 -38.8051 -38.8051 -38.5241 -38.5241 -38.5234 -38.5234 -38.5148 -38.5148 -38.5132 -38.5132 -3.1630 -3.1630 0.4766 0.4766 1.1687 1.1687 1.1724 1.1724 6.8938 6.8938 8.2578 8.2578 9.5353 9.5354 9.6854 9.6862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6647 ( 3138 PWs) bands (ev): -71.8609 -71.8609 -71.8607 -71.8607 -38.8095 -38.8095 -38.8083 -38.8083 -38.5267 -38.5267 -38.5263 -38.5263 -38.5157 -38.5157 -38.5146 -38.5146 -1.9966 -1.9966 -0.6872 -0.6872 1.5453 1.5453 1.5467 1.5467 7.5082 7.5082 8.6675 8.6675 8.6676 8.6676 8.7565 8.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3147 PWs) bands (ev): -71.8635 -71.8635 -71.8627 -71.8627 -38.8037 -38.8037 -38.7975 -38.7975 -38.5258 -38.5258 -38.5182 -38.5182 -38.5027 -38.5027 -38.4993 -38.4993 -4.6056 -4.6056 -0.6550 -0.6550 0.3582 0.3582 1.5978 1.5978 6.4910 6.4910 7.3025 7.3025 9.6790 9.6790 11.3821 11.3821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1662 ( 3132 PWs) bands (ev): -71.8632 -71.8632 -71.8625 -71.8625 -38.8044 -38.8044 -38.7985 -38.7985 -38.5253 -38.5253 -38.5183 -38.5183 -38.5051 -38.5051 -38.5020 -38.5020 -4.4201 -4.4201 -0.5182 -0.5182 0.4759 0.4759 1.5948 1.5948 6.6653 6.6653 7.4671 7.4671 9.7658 9.7658 10.3231 10.3231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3323 ( 3145 PWs) bands (ev): -71.8624 -71.8624 -71.8618 -71.8618 -38.8062 -38.8062 -38.8015 -38.8015 -38.5241 -38.5241 -38.5194 -38.5194 -38.5105 -38.5105 -38.5085 -38.5085 -3.8722 -3.8722 -0.1458 -0.1458 0.7986 0.7986 1.4640 1.4640 7.1062 7.1062 7.8314 7.8314 8.8223 8.8223 9.6836 9.6836 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 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 0.1667 0.4985 ( 3143 PWs) bands (ev): -71.8615 -71.8615 -71.8611 -71.8611 -38.8084 -38.8084 -38.8053 -38.8053 -38.5245 -38.5245 -38.5227 -38.5227 -38.5153 -38.5153 -38.5128 -38.5128 -2.9913 -2.9913 0.1804 0.1804 1.0816 1.0816 1.2104 1.2104 7.1623 7.1623 8.2696 8.2696 8.5841 8.5841 9.0387 9.0387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.6647 ( 3131 PWs) bands (ev): -71.8609 -71.8609 -71.8607 -71.8607 -38.8095 -38.8095 -38.8083 -38.8083 -38.5273 -38.5273 -38.5258 -38.5258 -38.5161 -38.5161 -38.5141 -38.5141 -1.8443 -1.8443 -0.5943 -0.5943 1.2748 1.2748 1.4533 1.4533 7.2367 7.2367 7.5843 7.5843 8.7000 8.7000 9.5341 9.5341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3133 PWs) bands (ev): -71.8634 -71.8634 -71.8629 -71.8629 -38.8024 -38.8024 -38.7987 -38.7987 -38.5242 -38.5242 -38.5197 -38.5197 -38.5020 -38.5020 -38.5000 -38.5000 -4.0547 -4.0547 -1.9821 -1.9821 0.7035 0.7035 1.5847 1.5847 6.4918 6.4918 8.1706 8.1706 9.2544 9.2544 12.3543 12.3544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1662 ( 3128 PWs) bands (ev): -71.8631 -71.8631 -71.8626 -71.8626 -38.8032 -38.8032 -38.7998 -38.7998 -38.5238 -38.5238 -38.5197 -38.5197 -38.5046 -38.5046 -38.5026 -38.5026 -3.8732 -3.8732 -1.8222 -1.8222 0.8032 0.8032 1.6032 1.6032 6.6857 6.6857 8.2866 8.2866 9.3695 9.3695 10.5585 10.5585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3323 ( 3136 PWs) bands (ev): -71.8623 -71.8623 -71.8620 -71.8620 -38.8053 -38.8053 -38.8025 -38.8025 -38.5233 -38.5233 -38.5200 -38.5200 -38.5109 -38.5109 -38.5084 -38.5084 -3.3387 -3.3387 -1.3638 -1.3638 1.0553 1.0553 1.5502 1.5502 7.2516 7.2516 8.3700 8.3700 8.5556 8.5556 9.5716 9.5716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4985 ( 3136 PWs) bands (ev): -71.8614 -71.8614 -71.8612 -71.8612 -38.8078 -38.8078 -38.8060 -38.8060 -38.5250 -38.5250 -38.5220 -38.5220 -38.5160 -38.5160 -38.5124 -38.5124 -2.4872 -2.4872 -0.7073 -0.7073 1.1565 1.1565 1.2816 1.2816 7.3463 7.3463 7.5562 7.5562 8.2690 8.2690 9.2051 9.2051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6647 ( 3139 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8094 -38.8094 -38.8085 -38.8085 -38.5279 -38.5279 -38.5255 -38.5255 -38.5166 -38.5166 -38.5135 -38.5135 -1.4107 -1.4107 -0.4576 -0.4576 0.7550 0.7550 1.1599 1.1599 6.9328 6.9328 7.0233 7.0233 8.6952 8.6952 9.3664 9.3664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3112 PWs) bands (ev): -71.8631 -71.8631 -71.8631 -71.8631 -38.8005 -38.8005 -38.8005 -38.8005 -38.5219 -38.5219 -38.5219 -38.5219 -38.5010 -38.5010 -38.5010 -38.5010 -3.1620 -3.1620 -3.1620 -3.1620 1.1812 1.1812 1.1812 1.1812 7.0565 7.0565 7.0565 7.0565 11.8114 11.8114 11.8114 11.8114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1662 ( 3116 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8016 -38.8016 -38.8013 -38.8013 -38.5221 -38.5221 -38.5213 -38.5213 -38.5042 -38.5042 -38.5031 -38.5031 -2.9883 -2.9883 -2.9882 -2.9882 1.2454 1.2454 1.2468 1.2468 7.2139 7.2139 7.2158 7.2158 11.1956 11.1956 11.2008 11.2008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3323 ( 3136 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8041 -38.8041 -38.8037 -38.8037 -38.5227 -38.5227 -38.5205 -38.5205 -38.5110 -38.5110 -38.5084 -38.5084 -2.4807 -2.4807 -2.4804 -2.4804 1.3623 1.3623 1.3648 1.3648 7.5404 7.5404 7.5458 7.5458 9.3028 9.3028 9.3044 9.3044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4985 ( 3140 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8072 -38.8072 -38.8066 -38.8066 -38.5252 -38.5252 -38.5217 -38.5217 -38.5164 -38.5164 -38.5122 -38.5122 -1.6916 -1.6916 -1.6909 -1.6909 1.2732 1.2732 1.2757 1.2757 7.1541 7.1541 7.1596 7.1596 9.1644 9.1644 9.1657 9.1657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.6647 ( 3150 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8094 -38.8094 -38.8086 -38.8086 -38.5281 -38.5281 -38.5254 -38.5254 -38.5167 -38.5167 -38.5133 -38.5133 -0.8068 -0.8068 -0.8048 -0.8048 0.7664 0.7664 0.7672 0.7672 6.8735 6.8735 6.8746 6.8746 8.7375 8.7375 8.7430 8.7430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3139 PWs) bands (ev): -71.8635 -71.8635 -71.8628 -71.8628 -38.8033 -38.8033 -38.7979 -38.7979 -38.5253 -38.5253 -38.5187 -38.5187 -38.5025 -38.5025 -38.4994 -38.4994 -4.4215 -4.4215 -0.7599 -0.7599 -0.1752 -0.1752 1.6871 1.6871 6.9200 6.9200 7.4593 7.4593 9.8348 9.8348 11.3105 11.3105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1662 ( 3139 PWs) bands (ev): -71.8632 -71.8632 -71.8625 -71.8625 -38.8040 -38.8040 -38.7989 -38.7989 -38.5248 -38.5248 -38.5188 -38.5188 -38.5050 -38.5050 -38.5022 -38.5022 -4.2373 -4.2373 -0.6242 -0.6242 -0.0424 -0.0424 1.6902 1.6902 7.1047 7.1047 7.6220 7.6220 9.4107 9.4107 11.4067 11.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3323 ( 3131 PWs) bands (ev): -71.8624 -71.8624 -71.8619 -71.8619 -38.8059 -38.8059 -38.8019 -38.8019 -38.5238 -38.5238 -38.5196 -38.5196 -38.5105 -38.5105 -38.5084 -38.5084 -3.6937 -3.6937 -0.2604 -0.2604 0.3321 0.3321 1.5890 1.5890 7.6191 7.6191 8.0341 8.0341 8.0782 8.0782 10.3333 10.3334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.4985 ( 3142 PWs) bands (ev): -71.8615 -71.8615 -71.8612 -71.8612 -38.8081 -38.8081 -38.8056 -38.8056 -38.5247 -38.5247 -38.5225 -38.5225 -38.5155 -38.5155 -38.5127 -38.5127 -2.8222 -2.8222 0.0774 0.0774 0.8532 0.8532 1.2211 1.2211 7.0028 7.0028 8.1110 8.1110 8.4464 8.4464 9.0956 9.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.6647 ( 3144 PWs) bands (ev): -71.8609 -71.8609 -71.8607 -71.8607 -38.8094 -38.8094 -38.8084 -38.8084 -38.5275 -38.5275 -38.5258 -38.5258 -38.5163 -38.5163 -38.5139 -38.5139 -1.6964 -1.6964 -0.5081 -0.5081 1.1804 1.1804 1.2846 1.2846 6.5513 6.5513 7.4675 7.4675 8.4041 8.4041 9.4751 9.4751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3127 PWs) bands (ev): -71.8633 -71.8633 -71.8629 -71.8629 -38.8022 -38.8022 -38.7990 -38.7990 -38.5239 -38.5239 -38.5201 -38.5201 -38.5019 -38.5019 -38.5000 -38.5000 -3.8766 -3.8766 -1.8522 -1.8522 0.0497 0.0497 1.3173 1.3173 7.1543 7.1543 8.5580 8.5580 9.6829 9.6829 12.2958 12.2958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1662 ( 3129 PWs) bands (ev): -71.8630 -71.8630 -71.8626 -71.8626 -38.8029 -38.8029 -38.8000 -38.8000 -38.5236 -38.5236 -38.5201 -38.5201 -38.5044 -38.5044 -38.5027 -38.5027 -3.6965 -3.6965 -1.6947 -1.6947 0.1708 0.1708 1.3644 1.3644 7.2871 7.2871 8.5199 8.5199 9.6746 9.6746 11.0417 11.0417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3323 ( 3126 PWs) bands (ev): -71.8623 -71.8623 -71.8620 -71.8620 -38.8051 -38.8051 -38.8027 -38.8027 -38.5231 -38.5231 -38.5202 -38.5202 -38.5107 -38.5107 -38.5084 -38.5084 -3.1671 -3.1671 -1.2459 -1.2459 0.4949 0.4949 1.4108 1.4108 7.4438 7.4438 7.9567 7.9567 9.2722 9.2722 9.8483 9.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.4985 ( 3133 PWs) bands (ev): -71.8614 -71.8614 -71.8612 -71.8612 -38.8076 -38.8076 -38.8061 -38.8061 -38.5249 -38.5249 -38.5222 -38.5222 -38.5158 -38.5158 -38.5125 -38.5125 -2.3269 -2.3269 -0.6168 -0.6168 0.8462 0.8462 1.2090 1.2090 6.6675 6.6675 7.3488 7.3488 8.4933 8.4933 9.4721 9.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.6647 ( 3142 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8093 -38.8093 -38.8086 -38.8086 -38.5278 -38.5278 -38.5256 -38.5256 -38.5165 -38.5165 -38.5137 -38.5137 -1.2779 -1.2779 -0.3845 -0.3845 0.7758 0.7758 1.0648 1.0648 6.1592 6.1592 6.8509 6.8509 7.8257 7.8257 8.7275 8.7275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3114 PWs) bands (ev): -71.8631 -71.8631 -71.8631 -71.8631 -38.8006 -38.8006 -38.8006 -38.8006 -38.5220 -38.5220 -38.5220 -38.5220 -38.5009 -38.5009 -38.5009 -38.5009 -2.9971 -2.9971 -2.9971 -2.9971 0.6546 0.6546 0.6546 0.6546 7.7838 7.7838 7.7838 7.7838 11.9389 11.9389 11.9389 11.9389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1662 ( 3130 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8016 -38.8016 -38.8014 -38.8014 -38.5222 -38.5222 -38.5215 -38.5215 -38.5040 -38.5040 -38.5031 -38.5031 -2.8252 -2.8252 -2.8252 -2.8252 0.7472 0.7472 0.7482 0.7482 7.8279 7.8279 7.8294 7.8294 11.5624 11.5624 11.5674 11.5674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3323 ( 3136 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8041 -38.8041 -38.8037 -38.8037 -38.5226 -38.5226 -38.5208 -38.5208 -38.5107 -38.5107 -38.5085 -38.5085 -2.3240 -2.3240 -2.3238 -2.3238 0.9630 0.9630 0.9650 0.9650 7.5879 7.5879 7.5917 7.5917 10.1204 10.1204 10.1222 10.1222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.4985 ( 3142 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8072 -38.8072 -38.8066 -38.8066 -38.5250 -38.5250 -38.5220 -38.5220 -38.5160 -38.5160 -38.5125 -38.5125 -1.5510 -1.5510 -1.5503 -1.5503 1.0668 1.0668 1.0689 1.0689 6.7065 6.7065 6.7102 6.7102 9.2076 9.2077 9.2085 9.2085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.6647 ( 3126 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8093 -38.8093 -38.8086 -38.8086 -38.5278 -38.5278 -38.5255 -38.5255 -38.5165 -38.5165 -38.5135 -38.5135 -0.7053 -0.7053 -0.7035 -0.7035 0.7669 0.7669 0.7675 0.7675 6.3308 6.3308 6.3317 6.3317 7.9300 7.9300 7.9336 7.9336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3113 PWs) bands (ev): -71.8632 -71.8632 -71.8630 -71.8630 -38.8015 -38.8015 -38.7997 -38.7997 -38.5233 -38.5233 -38.5211 -38.5211 -38.5013 -38.5013 -38.5002 -38.5002 -3.3530 -3.3530 -1.7341 -1.7341 -0.8022 -0.8022 0.5083 0.5083 8.3730 8.3730 9.6598 9.6598 10.1918 10.1918 12.6393 12.6393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1662 ( 3123 PWs) bands (ev): -71.8629 -71.8629 -71.8627 -71.8627 -38.8023 -38.8023 -38.8007 -38.8007 -38.5230 -38.5230 -38.5209 -38.5209 -38.5040 -38.5040 -38.5029 -38.5029 -3.1776 -3.1776 -1.5800 -1.5800 -0.6588 -0.6588 0.6050 0.6050 8.2680 8.2680 9.5808 9.5808 9.7501 9.7501 12.3083 12.3083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3323 ( 3133 PWs) bands (ev): -71.8622 -71.8622 -71.8620 -71.8620 -38.8046 -38.8046 -38.8032 -38.8032 -38.5228 -38.5228 -38.5209 -38.5209 -38.5103 -38.5103 -38.5086 -38.5086 -2.6644 -2.6644 -1.1479 -1.1479 -0.2503 -0.2503 0.8309 0.8309 7.4741 7.4741 8.6417 8.6417 8.8938 8.8938 10.8526 10.8527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4985 ( 3144 PWs) bands (ev): -71.8614 -71.8614 -71.8613 -71.8613 -38.8074 -38.8074 -38.8064 -38.8064 -38.5246 -38.5246 -38.5226 -38.5226 -38.5154 -38.5154 -38.5129 -38.5129 -1.8629 -1.8629 -0.5653 -0.5653 0.3336 0.3336 0.9494 0.9494 6.2725 6.2725 7.3053 7.3053 7.4835 7.4835 9.0711 9.0711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6647 ( 3142 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8092 -38.8092 -38.8087 -38.8087 -38.5275 -38.5275 -38.5258 -38.5258 -38.5162 -38.5162 -38.5141 -38.5141 -0.9123 -0.9123 -0.2673 -0.2673 0.7577 0.7577 0.8393 0.8393 5.6116 5.6116 6.4067 6.4067 6.6355 6.6355 7.5816 7.5816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3100 PWs) bands (ev): -71.8631 -71.8631 -71.8631 -71.8631 -38.8006 -38.8006 -38.8006 -38.8006 -38.5222 -38.5222 -38.5222 -38.5222 -38.5007 -38.5007 -38.5007 -38.5007 -2.5328 -2.5328 -2.5328 -2.5328 -0.3751 -0.3751 -0.3751 -0.3751 9.3278 9.3278 9.3278 9.3278 11.8502 11.8502 11.8502 11.8502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1662 ( 3110 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8016 -38.8016 -38.8015 -38.8015 -38.5222 -38.5222 -38.5218 -38.5218 -38.5036 -38.5036 -38.5031 -38.5031 -2.3663 -2.3663 -2.3663 -2.3663 -0.2457 -0.2457 -0.2452 -0.2452 9.0712 9.0712 9.0722 9.0722 11.3227 11.3227 11.3235 11.3235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3323 ( 3148 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8041 -38.8041 -38.8039 -38.8039 -38.5224 -38.5224 -38.5214 -38.5214 -38.5101 -38.5101 -38.5088 -38.5088 -1.8860 -1.8860 -1.8860 -1.8860 0.1064 0.1064 0.1073 0.1073 7.9757 7.9757 7.9779 7.9779 9.8135 9.8135 9.8145 9.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.4985 ( 3150 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8071 -38.8071 -38.8068 -38.8068 -38.5245 -38.5245 -38.5228 -38.5228 -38.5152 -38.5152 -38.5132 -38.5132 -1.1681 -1.1681 -1.1677 -1.1677 0.5308 0.5308 0.5319 0.5319 6.5363 6.5363 6.5383 6.5383 8.0424 8.0424 8.0426 8.0426 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 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 = 0.3333-0.5000 0.6647 ( 3142 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8091 -38.8091 -38.8088 -38.8088 -38.5273 -38.5273 -38.5259 -38.5259 -38.5161 -38.5161 -38.5143 -38.5143 -0.4566 -0.4566 -0.4553 -0.4553 0.7174 0.7174 0.7175 0.7175 5.7504 5.7504 5.7504 5.7504 6.7249 6.7249 6.7271 6.7271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3116 PWs) bands (ev): -71.8631 -71.8631 -71.8631 -71.8631 -38.8007 -38.8007 -38.8007 -38.8007 -38.5223 -38.5223 -38.5223 -38.5223 -38.5006 -38.5006 -38.5006 -38.5006 -2.0838 -2.0838 -2.0838 -2.0838 -1.0578 -1.0578 -1.0578 -1.0578 10.7918 10.7918 10.7918 10.7918 10.9184 10.9184 10.9184 10.9184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1662 ( 3100 PWs) bands (ev): -71.8628 -71.8628 -71.8628 -71.8628 -38.8015 -38.8015 -38.8015 -38.8015 -38.5221 -38.5221 -38.5221 -38.5221 -38.5032 -38.5032 -38.5032 -38.5032 -1.9242 -1.9242 -1.9242 -1.9242 -0.9111 -0.9111 -0.9111 -0.9111 10.1875 10.1875 10.1875 10.1875 10.4311 10.4311 10.4311 10.4311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3323 ( 3144 PWs) bands (ev): -71.8621 -71.8621 -71.8621 -71.8621 -38.8040 -38.8040 -38.8040 -38.8040 -38.5220 -38.5220 -38.5220 -38.5220 -38.5093 -38.5093 -38.5093 -38.5093 -1.4721 -1.4721 -1.4721 -1.4721 -0.4918 -0.4918 -0.4918 -0.4918 8.6071 8.6071 8.6071 8.6071 8.9327 8.9327 8.9327 8.9327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4985 ( 3124 PWs) bands (ev): -71.8613 -71.8613 -71.8613 -71.8613 -38.8069 -38.8069 -38.8069 -38.8069 -38.5236 -38.5236 -38.5236 -38.5236 -38.5141 -38.5141 -38.5141 -38.5141 -0.8338 -0.8338 -0.8338 -0.8338 0.1127 0.1127 0.1127 0.1127 6.8898 6.8898 6.8898 6.8898 7.2049 7.2049 7.2049 7.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.6647 ( 3152 PWs) bands (ev): -71.8608 -71.8608 -71.8608 -71.8608 -38.8090 -38.8090 -38.8090 -38.8090 -38.5266 -38.5266 -38.5266 -38.5266 -38.5153 -38.5153 -38.5153 -38.5153 -0.2894 -0.2894 -0.2894 -0.2894 0.6449 0.6449 0.6449 0.6449 5.7452 5.7452 5.7452 5.7452 6.0398 6.0398 6.0398 6.0398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0968 ev ! total energy = -258.17752698 Ry Harris-Foulkes estimate = -258.17752698 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -223.53555549 Ry hartree contribution = 108.30015512 Ry xc contribution = -38.08753114 Ry ewald contribution = -104.85459546 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file MgH2.save init_run : 0.60s CPU 0.66s WALL ( 1 calls) electrons : 12.06s CPU 12.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.60s CPU 10.94s WALL ( 6 calls) sum_band : 1.39s CPU 1.44s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 650 calls) cegterg : 10.41s CPU 10.70s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.04s WALL ( 300 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 6.72s CPU 6.96s WALL ( 1266 calls) s_psi : 0.08s CPU 0.09s WALL ( 1266 calls) g_psi : 0.03s CPU 0.02s WALL ( 916 calls) cdiaghg : 3.28s CPU 3.37s WALL ( 1216 calls) cegterg:over : 0.30s CPU 0.27s WALL ( 916 calls) cegterg:upda : 0.16s CPU 0.21s WALL ( 916 calls) cegterg:last : 0.09s CPU 0.09s WALL ( 300 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1216 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1216 calls) cdiaghg:para : 0.22s CPU 0.22s WALL ( 2432 calls) Called by h_psi: h_psi:vloc : 6.45s CPU 6.68s WALL ( 1266 calls) h_psi:vnl : 0.26s CPU 0.27s WALL ( 1266 calls) add_vuspsi : 0.08s CPU 0.11s WALL ( 1266 calls) General routines calbec : 0.18s CPU 0.20s WALL ( 1566 calls) fft : 0.03s CPU 0.04s WALL ( 201 calls) ffts : 0.01s CPU 0.01s WALL ( 52 calls) fftw : 7.32s CPU 7.51s WALL ( 122688 calls) interpolate : 0.02s CPU 0.02s WALL ( 52 calls) Parallel routines fft_scatter : 2.86s CPU 3.08s WALL ( 122941 calls) PWSCF : 14.25s CPU 15.92s WALL This run was terminated on: 18:56: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=