Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:15 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 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 48 27 8 984 431 74 Max 49 28 10 987 446 75 Sum 1741 997 305 35459 15803 2677 bravais-lattice index = 14 lattice parameter (alat) = 8.1901 a.u. unit-cell volume = 359.6876 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.190072 celldm(2)= 1.000000 celldm(3)= 0.654730 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 0.654730 ) 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 1.527347 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 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 ) ( 0.3273650 ) 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 ) ( 0.3273650 ) 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 ) ( -0.3273650 ) 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 ) ( -0.3273650 ) 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 ) ( -0.3273650 ) 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 ) ( -0.3273650 ) 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 ) ( 0.3273650 ) 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 ) ( 0.3273650 ) 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 0.1697052), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3394105), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5091157), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.6788209), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0123457 k( 7) = ( 0.0000000 0.1666667 0.1697052), wk = 0.0246914 k( 8) = ( 0.0000000 0.1666667 0.3394105), wk = 0.0246914 k( 9) = ( 0.0000000 0.1666667 0.5091157), wk = 0.0246914 k( 10) = ( 0.0000000 0.1666667 0.6788209), wk = 0.0246914 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0123457 k( 12) = ( 0.0000000 0.3333333 0.1697052), wk = 0.0246914 k( 13) = ( 0.0000000 0.3333333 0.3394105), wk = 0.0246914 k( 14) = ( 0.0000000 0.3333333 0.5091157), wk = 0.0246914 k( 15) = ( 0.0000000 0.3333333 0.6788209), wk = 0.0246914 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0061728 k( 17) = ( 0.0000000 -0.5000000 0.1697052), wk = 0.0123457 k( 18) = ( 0.0000000 -0.5000000 0.3394105), wk = 0.0123457 k( 19) = ( 0.0000000 -0.5000000 0.5091157), wk = 0.0123457 k( 20) = ( 0.0000000 -0.5000000 0.6788209), wk = 0.0123457 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1666667 0.1666667 0.1697052), wk = 0.0246914 k( 23) = ( 0.1666667 0.1666667 0.3394105), wk = 0.0246914 k( 24) = ( 0.1666667 0.1666667 0.5091157), wk = 0.0246914 k( 25) = ( 0.1666667 0.1666667 0.6788209), wk = 0.0246914 k( 26) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0246914 k( 27) = ( 0.1666667 0.3333333 0.1697052), wk = 0.0493827 k( 28) = ( 0.1666667 0.3333333 0.3394105), wk = 0.0493827 k( 29) = ( 0.1666667 0.3333333 0.5091157), wk = 0.0493827 k( 30) = ( 0.1666667 0.3333333 0.6788209), wk = 0.0493827 k( 31) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0123457 k( 32) = ( 0.1666667 -0.5000000 0.1697052), wk = 0.0246914 k( 33) = ( 0.1666667 -0.5000000 0.3394105), wk = 0.0246914 k( 34) = ( 0.1666667 -0.5000000 0.5091157), wk = 0.0246914 k( 35) = ( 0.1666667 -0.5000000 0.6788209), wk = 0.0246914 k( 36) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0123457 k( 37) = ( 0.3333333 0.3333333 0.1697052), wk = 0.0246914 k( 38) = ( 0.3333333 0.3333333 0.3394105), wk = 0.0246914 k( 39) = ( 0.3333333 0.3333333 0.5091157), wk = 0.0246914 k( 40) = ( 0.3333333 0.3333333 0.6788209), wk = 0.0246914 k( 41) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0123457 k( 42) = ( 0.3333333 -0.5000000 0.1697052), wk = 0.0246914 k( 43) = ( 0.3333333 -0.5000000 0.3394105), wk = 0.0246914 k( 44) = ( 0.3333333 -0.5000000 0.5091157), wk = 0.0246914 k( 45) = ( 0.3333333 -0.5000000 0.6788209), wk = 0.0246914 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0030864 k( 47) = ( -0.5000000 -0.5000000 0.1697052), wk = 0.0061728 k( 48) = ( -0.5000000 -0.5000000 0.3394105), wk = 0.0061728 k( 49) = ( -0.5000000 -0.5000000 0.5091157), wk = 0.0061728 k( 50) = ( -0.5000000 -0.5000000 0.6788209), 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: 35459 G-vectors FFT dimensions: ( 48, 48, 32) Smooth grid: 15803 G-vectors FFT dimensions: ( 36, 36, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 124, 40) NL pseudopotentials 0.08 Mb ( 62, 84) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 986) G-vector shells 0.00 Mb ( 479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 124, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.28 Mb ( 2304, 8) Initial potential from superposition of free atoms starting charge 31.99859, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 3.4 secs total energy = -152.37902955 Ry Harris-Foulkes estimate = -153.52868436 Ry estimated scf accuracy < 1.56351709 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.2 secs total energy = -152.98650787 Ry Harris-Foulkes estimate = -153.60837052 Ry estimated scf accuracy < 1.24940163 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -153.01216826 Ry Harris-Foulkes estimate = -153.10195885 Ry estimated scf accuracy < 0.14171184 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.8 secs total energy = -153.22692379 Ry Harris-Foulkes estimate = -153.31328124 Ry estimated scf accuracy < 0.28245088 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.3 secs total energy = -153.19051917 Ry Harris-Foulkes estimate = -153.23537489 Ry estimated scf accuracy < 0.10827689 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.8 secs total energy = -153.22550810 Ry Harris-Foulkes estimate = -153.22565342 Ry estimated scf accuracy < 0.00042252 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.32E-06, avg # of iterations = 5.8 total cpu time spent up to now is 18.8 secs total energy = -153.22592344 Ry Harris-Foulkes estimate = -153.22597852 Ry estimated scf accuracy < 0.00008756 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.7 total cpu time spent up to now is 21.3 secs total energy = -153.22594859 Ry Harris-Foulkes estimate = -153.22595177 Ry estimated scf accuracy < 0.00000518 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 total cpu time spent up to now is 24.2 secs total energy = -153.22595366 Ry Harris-Foulkes estimate = -153.22595357 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.1 total cpu time spent up to now is 26.3 secs total energy = -153.22595363 Ry Harris-Foulkes estimate = -153.22595378 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 27.8 secs total energy = -153.22595359 Ry Harris-Foulkes estimate = -153.22595364 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1947 PWs) bands (ev): -12.7308 -12.7308 -9.4174 -9.4174 -9.3975 -9.3975 -8.8960 -8.8960 -1.9504 -1.9504 3.1333 3.1333 3.1783 3.1783 3.8219 3.8219 3.8995 3.8995 5.3260 5.3260 6.6649 6.6649 6.6897 6.6897 6.6899 6.6899 8.2164 8.2164 8.2446 8.2446 8.9348 8.9348 11.1330 11.1330 15.0385 15.0385 16.1712 16.1712 16.2604 16.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1697 ( 1923 PWs) bands (ev): -12.5833 -12.5833 -9.3339 -9.3339 -9.3148 -9.3148 -8.8964 -8.8964 -1.9440 -1.9440 3.2699 3.2699 3.3148 3.3148 3.5091 3.5091 4.0451 4.0451 4.9222 4.9222 5.9692 5.9692 6.0996 6.0996 6.1023 6.1023 8.1542 8.1542 8.1803 8.1803 8.8010 8.8010 11.9395 11.9395 15.6048 15.6048 16.8702 16.8702 16.9648 16.9648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3394 ( 1948 PWs) bands (ev): -12.1536 -12.1536 -9.1121 -9.1121 -9.0954 -9.0954 -8.9620 -8.9620 -1.9128 -1.9128 2.9916 2.9916 3.3832 3.3832 3.6532 3.6532 3.6950 3.6950 4.4703 4.4703 4.8727 4.8727 4.8840 4.8840 5.2685 5.2685 7.8925 7.8925 7.9137 7.9137 8.3963 8.3963 13.2340 13.2340 16.5610 16.5610 18.2824 18.2824 18.4466 18.4466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5091 ( 1952 PWs) bands (ev): -11.4848 -11.4848 -9.2513 -9.2513 -8.8362 -8.8362 -8.8253 -8.8253 -1.7281 -1.7281 1.5671 1.5671 2.8479 2.8479 3.6010 3.6010 3.6290 3.6290 4.3255 4.3255 4.3273 4.3273 4.6035 4.6035 5.1380 5.1380 7.4358 7.4358 7.4493 7.4493 7.7351 7.7351 14.2219 14.2219 16.6684 16.6684 18.8741 18.8741 20.0483 20.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6788 ( 1960 PWs) bands (ev): -10.6666 -10.6666 -9.8550 -9.8550 -8.6401 -8.6401 -8.6361 -8.6361 -1.1325 -1.1325 -0.0064 -0.0064 2.9478 2.9478 2.9519 2.9519 3.1966 3.1966 3.8553 3.8553 4.8194 4.8194 4.8238 4.8238 5.9786 5.9786 6.8881 6.8881 6.9707 6.9707 6.9750 6.9750 15.0656 15.0656 15.9584 15.9584 20.0150 20.0150 20.9760 20.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 1950 PWs) bands (ev): -12.5949 -12.5949 -9.9465 -9.9465 -9.3273 -9.3273 -8.6618 -8.6618 -1.6957 -1.6957 2.4920 2.4920 3.3294 3.3294 3.9434 3.9434 4.2102 4.2102 5.6919 5.6919 6.1432 6.1432 6.7367 6.7367 6.9946 6.9946 7.5655 7.5655 8.2141 8.2141 8.7460 8.7460 11.7943 11.7943 15.0995 15.0995 16.2898 16.2898 16.3802 16.3802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1697 ( 1951 PWs) bands (ev): -12.4494 -12.4494 -9.8587 -9.8587 -9.2496 -9.2496 -8.6566 -8.6566 -1.6703 -1.6703 2.6092 2.6092 3.0277 3.0277 4.0051 4.0051 4.3616 4.3616 4.7957 4.7957 6.0228 6.0228 6.1914 6.1914 6.2813 6.2813 7.7937 7.7937 8.1378 8.1378 8.6755 8.6755 12.3810 12.3810 15.6216 15.6216 16.9654 16.9654 17.0572 17.0572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3394 ( 1955 PWs) bands (ev): -12.0265 -12.0265 -9.6384 -9.6384 -9.0468 -9.0468 -8.6844 -8.6844 -1.6127 -1.6127 2.4668 2.4668 2.9126 2.9126 3.0825 3.0825 4.3010 4.3010 4.5225 4.5225 4.9408 4.9408 5.2906 5.2906 5.7406 5.7406 7.7897 7.7897 7.8514 7.8514 8.3738 8.3738 13.4661 13.4661 16.4847 16.4847 18.2983 18.2983 18.5529 18.5529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5091 ( 1961 PWs) bands (ev): -11.3724 -11.3724 -9.4900 -9.4900 -8.8102 -8.8102 -8.7702 -8.7702 -1.4686 -1.4686 1.3615 1.3615 2.2589 2.2589 3.1999 3.1999 3.6233 3.6233 3.6947 3.6947 4.9713 4.9713 5.4234 5.4234 5.5347 5.5347 7.3727 7.3727 7.4979 7.4979 7.8135 7.8135 14.3747 14.3747 16.5655 16.5655 18.6254 18.6254 19.8796 19.8796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.6788 ( 1961 PWs) bands (ev): -10.5851 -10.5851 -9.8488 -9.8488 -8.7099 -8.7099 -8.6705 -8.6705 -1.0023 -1.0023 -0.0475 -0.0475 2.4433 2.4433 2.7901 2.7901 3.0933 3.0933 3.2398 3.2398 5.4319 5.4319 5.4692 5.4692 6.1936 6.1936 6.9404 6.9404 6.9711 6.9711 7.1829 7.1829 15.1478 15.1478 15.9366 15.9366 19.2335 19.2335 19.8617 19.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1960 PWs) bands (ev): -12.1971 -12.1971 -10.7791 -10.7791 -9.1103 -9.1103 -8.6243 -8.6243 -0.9827 -0.9827 1.2776 1.2776 3.9100 3.9100 4.2946 4.2946 4.9555 4.9555 5.4865 5.4865 5.8150 5.8150 6.4853 6.4853 6.8591 6.8591 7.0808 7.0808 8.1702 8.1702 8.3454 8.3454 13.0477 13.0477 14.9867 14.9867 16.6523 16.6523 16.7626 16.7626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1697 ( 1961 PWs) bands (ev): -12.0579 -12.0579 -10.6689 -10.6689 -9.0485 -9.0485 -8.6101 -8.6101 -0.9205 -0.9205 1.3843 1.3843 3.0744 3.0744 4.1526 4.1526 4.6236 4.6236 5.1974 5.1974 6.0360 6.0360 6.4235 6.4235 6.4411 6.4411 7.0885 7.0885 8.0667 8.0667 8.3311 8.3311 13.4258 13.4258 15.4028 15.4028 17.3052 17.3052 17.3867 17.3867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3394 ( 1955 PWs) bands (ev): -11.6564 -11.6564 -10.3685 -10.3685 -8.8982 -8.8982 -8.6120 -8.6120 -0.8049 -0.8049 1.6327 1.6327 2.0837 2.0837 2.5066 2.5066 4.3913 4.3913 4.8792 4.8792 5.5953 5.5953 6.0187 6.0187 6.2778 6.2778 7.3865 7.3865 7.7462 7.7462 8.1994 8.1994 14.1819 14.1819 16.0848 16.0848 18.4440 18.4440 18.7449 18.7449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5091 ( 1949 PWs) bands (ev): -11.0493 -11.0493 -9.9959 -9.9959 -8.7614 -8.7614 -8.7190 -8.7190 -0.7721 -0.7721 0.9148 0.9148 1.6242 1.6242 2.0114 2.0114 3.5747 3.5747 3.7374 3.7374 5.9345 5.9345 6.0719 6.0719 6.1764 6.1764 7.3353 7.3353 7.4997 7.4997 7.8846 7.8846 14.8381 14.8381 16.2119 16.2119 18.2393 18.2393 19.0423 19.0423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6788 ( 1961 PWs) bands (ev): -10.3645 -10.3645 -9.8912 -9.8912 -8.8343 -8.8343 -8.7570 -8.7570 -0.6515 -0.6515 -0.1165 -0.1165 1.6799 1.6799 1.9217 1.9217 3.0934 3.0934 3.1602 3.1602 5.7852 5.7852 6.0304 6.0304 6.6967 6.6967 7.2703 7.2703 7.2958 7.2958 7.4930 7.4930 15.3564 15.3564 15.8454 15.8454 18.2547 18.2547 18.6113 18.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1966 PWs) bands (ev): -11.5700 -11.5700 -11.5700 -11.5700 -8.8308 -8.8308 -8.8308 -8.8308 0.0571 0.0571 0.0571 0.0571 4.8263 4.8263 4.8263 4.8263 4.8747 4.8747 4.8747 4.8747 5.7989 5.7989 5.7989 5.7989 7.0026 7.0026 7.0026 7.0026 8.1517 8.1517 8.1517 8.1517 14.2592 14.2592 14.2592 14.2592 16.9873 16.9873 16.9873 16.9873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1697 ( 1954 PWs) bands (ev): -11.4425 -11.4425 -11.4418 -11.4418 -8.7953 -8.7953 -8.7906 -8.7906 0.1456 0.1456 0.1510 0.1510 3.4717 3.4717 3.5137 3.5137 5.3873 5.3873 5.3980 5.3980 6.0195 6.0195 6.0585 6.0585 6.7364 6.7364 6.7384 6.7384 8.0613 8.0613 8.0647 8.0647 14.5971 14.5971 14.5981 14.5981 17.6272 17.6272 17.6346 17.6346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3394 ( 1964 PWs) bands (ev): -11.0812 -11.0812 -11.0790 -11.0790 -8.7244 -8.7244 -8.7168 -8.7168 0.3267 0.3267 0.3344 0.3344 2.0911 2.0911 2.1386 2.1386 4.6230 4.6230 4.6281 4.6281 6.4669 6.4669 6.4701 6.4701 6.6072 6.6072 6.6301 6.6301 7.8459 7.8459 7.8522 7.8522 15.2061 15.2061 15.2105 15.2105 18.9027 18.9027 19.0407 19.0407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5091 ( 1950 PWs) bands (ev): -10.5643 -10.5643 -10.5587 -10.5587 -8.7237 -8.7237 -8.7169 -8.7169 0.1573 0.1573 0.1619 0.1619 1.4103 1.4103 1.4682 1.4682 3.6509 3.6509 3.6510 3.6510 6.2252 6.2252 6.2301 6.2301 7.0129 7.0129 7.0250 7.0250 7.6740 7.6740 7.6803 7.6803 15.5530 15.5530 15.5641 15.5641 18.2190 18.2190 18.3945 18.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.6788 ( 1960 PWs) bands (ev): -10.0912 -10.0912 -10.0799 -10.0799 -8.8469 -8.8469 -8.8453 -8.8453 -0.2709 -0.2709 -0.2667 -0.2667 1.3752 1.3752 1.4395 1.4395 3.1439 3.1439 3.1468 3.1468 5.8993 5.8993 5.9090 5.9090 7.3334 7.3334 7.3379 7.3379 7.5622 7.5622 7.5682 7.5682 15.6320 15.6320 15.6471 15.6471 17.8475 17.8475 18.0278 18.0278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 1951 PWs) bands (ev): -12.4621 -12.4621 -10.1037 -10.1037 -9.4795 -9.4795 -8.6001 -8.6001 -1.4229 -1.4229 2.3649 2.3649 3.1858 3.1858 4.0597 4.0597 4.4536 4.4536 5.8667 5.8667 5.9769 5.9769 6.6593 6.6593 7.0706 7.0706 7.2013 7.2013 8.0563 8.0563 8.5874 8.5874 12.2664 12.2664 15.0838 15.0838 16.3384 16.3384 16.7020 16.7020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1697 ( 1952 PWs) bands (ev): -12.3187 -12.3187 -10.0162 -10.0162 -9.3943 -9.3943 -8.5921 -8.5921 -1.3894 -1.3894 2.1870 2.1870 3.3266 3.3266 3.9373 3.9373 4.5071 4.5071 4.6753 4.6753 6.0962 6.0962 6.1719 6.1719 6.4094 6.4094 7.5857 7.5857 8.0150 8.0150 8.5806 8.5806 12.7331 12.7331 15.5689 15.5689 16.9868 16.9868 17.3428 17.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3394 ( 1956 PWs) bands (ev): -11.9029 -11.9029 -9.7958 -9.7958 -9.1676 -9.1676 -8.6110 -8.6110 -1.3391 -1.3391 1.7545 1.7545 2.9346 2.9346 3.7271 3.7271 3.9220 3.9220 4.2411 4.2411 5.0675 5.0675 5.4577 5.4577 6.1843 6.1843 7.6710 7.6710 7.8286 7.8286 8.3610 8.3610 13.6480 13.6480 16.3160 16.3160 18.1970 18.1970 18.8058 18.8058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.5091 ( 1965 PWs) bands (ev): -11.2644 -11.2644 -9.6132 -9.6132 -8.8869 -8.8869 -8.7153 -8.7153 -1.2999 -1.2999 1.1282 1.1282 1.8004 1.8004 3.2648 3.2648 3.4783 3.4783 4.2960 4.2960 4.3403 4.3403 5.7904 5.7904 6.0585 6.0585 7.4158 7.4158 7.4689 7.4689 7.8772 7.8772 14.4314 14.4314 16.3389 16.3389 18.3736 18.3736 20.1966 20.1967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.6788 ( 1957 PWs) bands (ev): -10.5101 -10.5101 -9.8452 -9.8452 -8.7683 -8.7683 -8.6875 -8.6875 -1.1033 -1.1033 0.0570 0.0570 1.8677 1.8677 2.6003 2.6003 2.7736 2.7736 4.1277 4.1277 4.8439 4.8439 6.2601 6.2601 6.4073 6.4073 6.9765 6.9765 6.9956 6.9956 7.3155 7.3155 15.0173 15.0173 15.9081 15.9081 18.4243 18.4243 20.7928 20.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 1957 PWs) bands (ev): -12.0750 -12.0750 -10.7408 -10.7408 -9.3423 -9.3423 -8.7144 -8.7144 -0.6818 -0.6818 1.4740 1.4740 3.6804 3.6804 4.3939 4.3939 5.1086 5.1086 5.4827 5.4827 5.6473 5.6473 6.5070 6.5070 6.7328 6.7328 7.0510 7.0510 7.9457 7.9457 8.2174 8.2174 13.2583 13.2583 14.9013 14.9013 16.7937 16.7937 17.0832 17.0832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1697 ( 1953 PWs) bands (ev): -11.9382 -11.9382 -10.6342 -10.6342 -9.2684 -9.2684 -8.6905 -8.6905 -0.6405 -0.6405 1.4069 1.4069 3.2747 3.2747 4.1294 4.1294 4.5557 4.5557 5.0973 5.0973 5.9666 5.9666 6.2971 6.2971 6.4710 6.4710 7.1088 7.1088 7.9079 7.9079 8.2874 8.2874 13.5873 13.5873 15.2775 15.2775 17.3968 17.3968 17.6830 17.6830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3394 ( 1953 PWs) bands (ev): -11.5451 -11.5451 -10.3461 -10.3461 -9.0796 -9.0796 -8.6618 -8.6618 -0.6306 -0.6306 1.0390 1.0390 2.6309 2.6309 2.9477 2.9477 4.1532 4.1532 4.6360 4.6360 5.3261 5.3261 6.0831 6.0831 6.6419 6.6419 7.2853 7.2853 7.7359 7.7359 8.2163 8.2163 14.2037 14.2037 15.7875 15.7875 18.5074 18.5074 19.0425 19.0425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.5091 ( 1962 PWs) bands (ev): -10.9563 -10.9563 -9.9963 -9.9963 -8.8736 -8.8736 -8.7227 -8.7227 -0.8645 -0.8645 0.3987 0.3987 1.7720 1.7720 2.8136 2.8136 3.1672 3.1672 3.8397 3.8397 5.5147 5.5147 6.3343 6.3343 6.5697 6.5697 7.3335 7.3335 7.4837 7.4837 7.9296 7.9296 14.6417 14.6417 15.7329 15.7329 18.3915 18.3915 19.7320 19.7320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.6788 ( 1961 PWs) bands (ev): -10.3092 -10.3092 -9.8877 -9.8877 -8.8513 -8.8513 -8.7582 -8.7582 -1.0993 -1.0993 -0.2290 -0.2290 1.6728 1.6728 2.3591 2.3591 2.5791 2.5791 3.7787 3.7787 5.6008 5.6008 6.5046 6.5046 6.7504 6.7504 7.2262 7.2262 7.3127 7.3127 7.5683 7.5683 14.8624 14.8624 15.4886 15.4886 18.1550 18.1550 19.5962 19.5962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 1950 PWs) bands (ev): -11.4725 -11.4725 -11.4725 -11.4725 -9.0196 -9.0196 -9.0196 -9.0196 0.3484 0.3484 0.3484 0.3484 4.6339 4.6339 4.6339 4.6339 4.9000 4.9000 4.9000 4.9000 5.9093 5.9093 5.9093 5.9093 6.9055 6.9055 6.9055 6.9055 7.9747 7.9747 7.9747 7.9747 14.2642 14.2642 14.2642 14.2642 17.1877 17.1877 17.1877 17.1877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1697 ( 1958 PWs) bands (ev): -11.3480 -11.3480 -11.3474 -11.3474 -8.9712 -8.9712 -8.9673 -8.9673 0.3678 0.3678 0.3716 0.3716 3.5557 3.5557 3.5973 3.5973 5.2621 5.2621 5.2712 5.2712 5.9131 5.9131 5.9530 5.9530 6.7356 6.7356 6.7371 6.7371 7.9907 7.9907 7.9916 7.9916 14.5622 14.5622 14.5633 14.5633 17.7843 17.7843 17.7909 17.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3394 ( 1948 PWs) bands (ev): -10.9970 -10.9970 -10.9951 -10.9951 -8.8609 -8.8609 -8.8544 -8.8544 0.2511 0.2511 0.2588 0.2588 2.4927 2.4927 2.5369 2.5369 4.3861 4.3861 4.3919 4.3919 6.2987 6.2987 6.3269 6.3269 6.7217 6.7217 6.7238 6.7238 7.8883 7.8883 7.8918 7.8918 15.0083 15.0083 15.0101 15.0101 19.1281 19.1281 19.1654 19.1654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.5091 ( 1956 PWs) bands (ev): -10.5022 -10.5022 -10.4972 -10.4972 -8.7937 -8.7937 -8.7879 -8.7879 -0.2925 -0.2925 -0.2811 -0.2811 2.0958 2.0958 2.1423 2.1423 3.4233 3.4233 3.4246 3.4246 6.3820 6.3820 6.3966 6.3966 6.9432 6.9432 6.9487 6.9487 7.7187 7.7187 7.7240 7.7240 15.0890 15.0890 15.0948 15.0948 18.8194 18.8194 18.9627 18.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.6788 ( 1966 PWs) bands (ev): -10.0654 -10.0654 -10.0554 -10.0554 -8.8427 -8.8427 -8.8413 -8.8413 -0.7849 -0.7849 -0.7741 -0.7741 1.8983 1.8983 1.9433 1.9433 3.0863 3.0863 3.0923 3.0923 6.1967 6.1967 6.2112 6.2112 7.2192 7.2192 7.2199 7.2199 7.5987 7.5987 7.6060 7.6060 14.9851 14.9851 14.9965 14.9965 18.5461 18.5461 18.6774 18.6774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1942 PWs) bands (ev): -11.7273 -11.7273 -10.8024 -10.8024 -9.6189 -9.6189 -9.0321 -9.0321 0.0896 0.0896 1.6456 1.6456 3.4596 3.4596 4.6696 4.6696 4.9899 4.9899 5.3698 5.3698 5.5813 5.5813 6.5406 6.5406 6.5990 6.5990 6.9001 6.9001 7.5915 7.5915 7.8677 7.8677 13.7415 13.7415 14.6888 14.6888 17.2405 17.2405 17.5164 17.5164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1697 ( 1950 PWs) bands (ev): -11.5982 -11.5982 -10.6992 -10.6992 -9.5298 -9.5298 -8.9833 -8.9833 0.0591 0.0591 1.3288 1.3288 3.5775 3.5775 3.9900 3.9900 4.5355 4.5355 5.1588 5.1588 5.6490 5.6490 6.1511 6.1511 6.4251 6.4251 7.2382 7.2382 7.6024 7.6024 8.0570 8.0570 14.0022 14.0022 14.9696 14.9696 17.7851 17.7851 18.0612 18.0612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3394 ( 1961 PWs) bands (ev): -11.2313 -11.2313 -10.4216 -10.4216 -9.2920 -9.2920 -8.8770 -8.8770 -0.2274 -0.2274 0.5484 0.5484 2.9617 2.9617 3.7130 3.7130 3.9498 3.9498 4.2219 4.2219 4.9817 4.9817 6.5284 6.5284 6.5415 6.5415 7.3614 7.3614 7.6087 7.6087 8.1377 8.1377 14.3600 14.3600 15.2210 15.2210 18.9726 18.9726 19.2805 19.2805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5091 ( 1971 PWs) bands (ev): -10.6995 -10.6995 -10.0816 -10.0816 -8.9958 -8.9958 -8.8183 -8.8183 -0.9232 -0.9232 -0.3126 -0.3126 2.6066 2.6066 2.7465 2.7465 2.9176 2.9176 4.5284 4.5284 4.9341 4.9341 6.7326 6.7326 6.8396 6.8396 7.3006 7.3006 7.5486 7.5486 7.9663 7.9663 14.3943 14.3943 14.9477 14.9477 19.0158 19.0158 20.0744 20.0745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6788 ( 1962 PWs) bands (ev): -10.1679 -10.1679 -9.9092 -9.9092 -8.8644 -8.8644 -8.7843 -8.7843 -1.4675 -1.4675 -0.9091 -0.9091 2.0581 2.0581 2.1702 2.1702 2.7417 2.7417 4.9377 4.9377 4.9818 4.9818 6.7884 6.7884 7.1438 7.1438 7.2195 7.2195 7.4083 7.4083 7.7251 7.7251 14.3013 14.3013 14.6204 14.6204 18.7540 18.7540 19.9668 19.9668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 1954 PWs) bands (ev): -11.2282 -11.2282 -11.2282 -11.2282 -9.4359 -9.4359 -9.4359 -9.4359 1.0273 1.0273 1.0273 1.0273 4.0663 4.0663 4.0663 4.0663 5.0500 5.0500 5.0500 5.0500 6.1942 6.1942 6.1942 6.1942 6.6914 6.6914 6.6914 6.6914 7.5627 7.5627 7.5627 7.5627 14.2826 14.2826 14.2826 14.2826 17.5929 17.5929 17.5929 17.5929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1697 ( 1952 PWs) bands (ev): -11.1122 -11.1122 -11.1120 -11.1120 -9.3612 -9.3612 -9.3590 -9.3590 0.8467 0.8467 0.8475 0.8475 3.7145 3.7145 3.7473 3.7473 5.0277 5.0277 5.0359 5.0359 5.5997 5.5997 5.6342 5.6342 6.9072 6.9072 6.9097 6.9097 7.7237 7.7237 7.7262 7.7262 14.5160 14.5160 14.5182 14.5182 18.1121 18.1121 18.1166 18.1166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3394 ( 1960 PWs) bands (ev): -10.7910 -10.7910 -10.7900 -10.7900 -9.1681 -9.1681 -9.1646 -9.1646 0.1807 0.1807 0.1856 0.1856 3.3411 3.3411 3.3705 3.3705 4.0360 4.0360 4.0518 4.0518 5.6688 5.6688 5.7040 5.7040 7.1008 7.1008 7.1024 7.1024 7.8469 7.8469 7.8474 7.8474 14.7146 14.7146 14.7194 14.7194 19.2710 19.2710 19.2798 19.2798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.5091 ( 1970 PWs) bands (ev): -10.3581 -10.3581 -10.3550 -10.3550 -8.9542 -8.9542 -8.9511 -8.9511 -0.7600 -0.7600 -0.7521 -0.7521 2.6374 2.6374 2.6477 2.6477 3.6898 3.6898 3.7212 3.7212 5.9337 5.9337 5.9629 5.9629 7.2606 7.2606 7.2620 7.2620 7.7837 7.7837 7.7862 7.7862 14.4659 14.4659 14.4752 14.4752 19.6157 19.6157 19.6846 19.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.6788 ( 1972 PWs) bands (ev): -10.0113 -10.0113 -10.0053 -10.0053 -8.8351 -8.8351 -8.8343 -8.8343 -1.4053 -1.4053 -1.3973 -1.3973 1.9618 1.9618 1.9714 1.9714 3.8839 3.8839 3.9176 3.9176 6.0880 6.0880 6.1168 6.1168 7.3372 7.3372 7.3444 7.3444 7.6893 7.6893 7.6964 7.6964 14.1608 14.1608 14.1742 14.1742 19.3116 19.3116 19.3675 19.3675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1976 PWs) bands (ev): -11.0590 -11.0590 -11.0590 -11.0590 -9.6863 -9.6863 -9.6863 -9.6863 1.4730 1.4730 1.4730 1.4730 3.6716 3.6716 3.6716 3.6716 5.1412 5.1412 5.1412 5.1412 6.4203 6.4203 6.4203 6.4203 6.5688 6.5688 6.5688 6.5688 7.2768 7.2768 7.2768 7.2768 14.2973 14.2973 14.2973 14.2973 17.7937 17.7937 17.7937 17.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1697 ( 1956 PWs) bands (ev): -10.9507 -10.9507 -10.9507 -10.9507 -9.5954 -9.5954 -9.5954 -9.5954 1.1146 1.1146 1.1146 1.1146 3.7647 3.7647 3.7647 3.7647 5.0584 5.0584 5.0584 5.0584 5.3059 5.3059 5.3059 5.3059 7.2779 7.2779 7.2779 7.2779 7.3257 7.3257 7.3257 7.3257 14.5048 14.5048 14.5048 14.5048 18.2801 18.2801 18.2801 18.2801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3394 ( 1944 PWs) bands (ev): -10.6547 -10.6547 -10.6547 -10.6547 -9.3524 -9.3524 -9.3524 -9.3524 0.1715 0.1715 0.1715 0.1715 3.6208 3.6208 3.6208 3.6208 4.3720 4.3720 4.3720 4.3720 5.0240 5.0240 5.0240 5.0240 7.4482 7.4482 7.4482 7.4482 7.6374 7.6374 7.6374 7.6374 14.6105 14.6105 14.6105 14.6105 19.3185 19.3185 19.3185 19.3185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5091 ( 1972 PWs) bands (ev): -10.2702 -10.2702 -10.2702 -10.2702 -9.0489 -9.0489 -9.0489 -9.0489 -0.9175 -0.9175 -0.9175 -0.9175 2.5380 2.5380 2.5380 2.5380 4.6688 4.6688 4.6688 4.6688 5.1383 5.1383 5.1383 5.1383 7.5945 7.5945 7.5945 7.5945 7.6965 7.6965 7.6965 7.6965 14.2430 14.2430 14.2430 14.2430 19.7629 19.7629 19.7629 19.7629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.6788 ( 1984 PWs) bands (ev): -9.9813 -9.9813 -9.9813 -9.9813 -8.8316 -8.8316 -8.8316 -8.8316 -1.6368 -1.6368 -1.6368 -1.6368 1.8351 1.8351 1.8351 1.8351 4.9994 4.9994 4.9994 4.9994 5.2674 5.2674 5.2674 5.2674 7.6194 7.6194 7.6194 7.6194 7.6945 7.6945 7.6945 7.6945 13.8572 13.8572 13.8572 13.8572 19.4729 19.4729 19.4729 19.4729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4529 ev ! total energy = -153.22595361 Ry Harris-Foulkes estimate = -153.22595362 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.02845801 Ry hartree contribution = 34.14099285 Ry xc contribution = -43.83391603 Ry ewald contribution = -122.50457242 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file GeO2.save init_run : 0.72s CPU 0.79s WALL ( 1 calls) electrons : 27.80s CPU 28.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.69s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.77s CPU 25.45s WALL ( 12 calls) sum_band : 2.91s CPU 2.99s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.02s WALL ( 13 calls) newd : 0.05s CPU 0.06s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1250 calls) cegterg : 24.35s CPU 24.84s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 600 calls) addusdens : 0.04s CPU 0.04s WALL ( 12 calls) Called by *egterg: h_psi : 13.44s CPU 13.83s WALL ( 2376 calls) s_psi : 0.46s CPU 0.41s WALL ( 2376 calls) g_psi : 0.02s CPU 0.03s WALL ( 1726 calls) cdiaghg : 9.04s CPU 9.22s WALL ( 2326 calls) cegterg:over : 0.75s CPU 0.69s WALL ( 1726 calls) cegterg:upda : 0.44s CPU 0.45s WALL ( 1726 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 607 calls) cdiaghg:chol : 0.42s CPU 0.47s WALL ( 2326 calls) cdiaghg:inve : 0.21s CPU 0.24s WALL ( 2326 calls) cdiaghg:para : 0.60s CPU 0.56s WALL ( 4652 calls) Called by h_psi: h_psi:vloc : 12.12s CPU 12.47s WALL ( 2376 calls) h_psi:vnl : 1.29s CPU 1.34s WALL ( 2376 calls) add_vuspsi : 0.49s CPU 0.53s WALL ( 2376 calls) General routines calbec : 1.06s CPU 1.08s WALL ( 2976 calls) fft : 0.03s CPU 0.05s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 13.66s CPU 13.93s WALL ( 315976 calls) interpolate : 0.01s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 7.00s CPU 7.35s WALL ( 316463 calls) PWSCF : 30.41s CPU 32.15s WALL This run was terminated on: 18:52:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=