Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 24 15 4 840 395 64 Max 26 16 5 843 412 71 Sum 877 547 163 30279 14507 2429 bravais-lattice index = 14 lattice parameter (alat) = 5.7574 a.u. unit-cell volume = 236.2733 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 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)= 5.757428 celldm(2)= 1.000000 celldm(3)= 1.429547 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.429547 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.699522 ) PseudoPot. # 1 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 PseudoPot. # 2 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. # 3 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 72 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1165871), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.2331741), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.3497612), wk = 0.0016667 k( 5) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1154701 0.1165871), wk = 0.0100000 k( 7) = ( 0.0000000 0.1154701 0.2331741), wk = 0.0100000 k( 8) = ( 0.0000000 0.1154701 -0.3497612), wk = 0.0100000 k( 9) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2309401 0.1165871), wk = 0.0100000 k( 11) = ( 0.0000000 0.2309401 0.2331741), wk = 0.0100000 k( 12) = ( 0.0000000 0.2309401 -0.3497612), wk = 0.0100000 k( 13) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3464102 0.1165871), wk = 0.0100000 k( 15) = ( 0.0000000 0.3464102 0.2331741), wk = 0.0100000 k( 16) = ( 0.0000000 0.3464102 -0.3497612), wk = 0.0100000 k( 17) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4618802 0.1165871), wk = 0.0100000 k( 19) = ( 0.0000000 0.4618802 0.2331741), wk = 0.0100000 k( 20) = ( 0.0000000 0.4618802 -0.3497612), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 -0.5773503 0.1165871), wk = 0.0100000 k( 23) = ( 0.0000000 -0.5773503 0.2331741), wk = 0.0100000 k( 24) = ( 0.0000000 -0.5773503 -0.3497612), wk = 0.0050000 k( 25) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0100000 k( 26) = ( 0.1000000 0.1732051 0.1165871), wk = 0.0200000 k( 27) = ( 0.1000000 0.1732051 0.2331741), wk = 0.0200000 k( 28) = ( 0.1000000 0.1732051 -0.3497612), wk = 0.0100000 k( 29) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0200000 k( 30) = ( 0.1000000 0.2886751 0.1165871), wk = 0.0200000 k( 31) = ( 0.1000000 0.2886751 0.2331741), wk = 0.0200000 k( 32) = ( 0.1000000 0.2886751 -0.3497612), wk = 0.0200000 k( 33) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0200000 k( 34) = ( 0.1000000 0.4041452 0.1165871), wk = 0.0200000 k( 35) = ( 0.1000000 0.4041452 0.2331741), wk = 0.0200000 k( 36) = ( 0.1000000 0.4041452 -0.3497612), wk = 0.0200000 k( 37) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0200000 k( 38) = ( 0.1000000 0.5196152 0.1165871), wk = 0.0200000 k( 39) = ( 0.1000000 0.5196152 0.2331741), wk = 0.0200000 k( 40) = ( 0.1000000 0.5196152 -0.3497612), wk = 0.0200000 k( 41) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0100000 k( 42) = ( 0.2000000 0.3464102 0.1165871), wk = 0.0200000 k( 43) = ( 0.2000000 0.3464102 0.2331741), wk = 0.0200000 k( 44) = ( 0.2000000 0.3464102 -0.3497612), wk = 0.0100000 k( 45) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0200000 k( 46) = ( 0.2000000 0.4618802 0.1165871), wk = 0.0200000 k( 47) = ( 0.2000000 0.4618802 0.2331741), wk = 0.0200000 k( 48) = ( 0.2000000 0.4618802 -0.3497612), wk = 0.0200000 k( 49) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0100000 k( 50) = ( 0.2000000 0.5773503 0.1165871), wk = 0.0200000 k( 51) = ( 0.2000000 0.5773503 0.2331741), wk = 0.0200000 k( 52) = ( 0.2000000 0.5773503 -0.3497612), wk = 0.0100000 k( 53) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0100000 k( 54) = ( 0.3000000 0.5196152 0.1165871), wk = 0.0200000 k( 55) = ( 0.3000000 0.5196152 0.2331741), wk = 0.0200000 k( 56) = ( 0.3000000 0.5196152 -0.3497612), wk = 0.0100000 k( 57) = ( 0.0000000 0.1154701 -0.1165871), wk = 0.0100000 k( 58) = ( 0.0000000 0.1154701 -0.2331741), wk = 0.0100000 k( 59) = ( 0.0000000 0.2309401 -0.1165871), wk = 0.0100000 k( 60) = ( 0.0000000 0.2309401 -0.2331741), wk = 0.0100000 k( 61) = ( 0.0000000 0.3464102 -0.1165871), wk = 0.0100000 k( 62) = ( 0.0000000 0.3464102 -0.2331741), wk = 0.0100000 k( 63) = ( 0.0000000 0.4618802 -0.1165871), wk = 0.0100000 k( 64) = ( 0.0000000 0.4618802 -0.2331741), wk = 0.0100000 k( 65) = ( -0.1000000 0.2886751 -0.1165871), wk = 0.0200000 k( 66) = ( -0.1000000 0.2886751 -0.2331741), wk = 0.0200000 k( 67) = ( -0.1000000 0.4041452 -0.1165871), wk = 0.0200000 k( 68) = ( -0.1000000 0.4041452 -0.2331741), wk = 0.0200000 k( 69) = ( -0.1000000 0.5196152 -0.1165871), wk = 0.0200000 k( 70) = ( -0.1000000 0.5196152 -0.2331741), wk = 0.0200000 k( 71) = ( -0.2000000 0.4618802 -0.1165871), wk = 0.0200000 k( 72) = ( -0.2000000 0.4618802 -0.2331741), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0016667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0016667 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1000000 0.1666667), wk = 0.0100000 k( 7) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0100000 k( 8) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0100000 k( 11) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0100000 k( 12) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3000000 0.1666667), wk = 0.0100000 k( 15) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0100000 k( 16) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0100000 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0100000 k( 19) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0100000 k( 20) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0050000 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0100000 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0100000 k( 24) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0050000 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0100000 k( 26) = ( 0.1000000 0.1000000 0.1666667), wk = 0.0200000 k( 27) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0200000 k( 28) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0100000 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.1000000 0.2000000 0.1666667), wk = 0.0200000 k( 31) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0200000 k( 32) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0200000 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0200000 k( 34) = ( 0.1000000 0.3000000 0.1666667), wk = 0.0200000 k( 35) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0200000 k( 36) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.1000000 0.4000000 0.1666667), wk = 0.0200000 k( 39) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0200000 k( 40) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0200000 k( 41) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0100000 k( 42) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0200000 k( 43) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0200000 k( 44) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 45) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0200000 k( 46) = ( 0.2000000 0.3000000 0.1666667), wk = 0.0200000 k( 47) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0200000 k( 48) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0200000 k( 49) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 50) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0200000 k( 51) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0200000 k( 52) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 53) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0100000 k( 54) = ( 0.3000000 0.3000000 0.1666667), wk = 0.0200000 k( 55) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0200000 k( 56) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0100000 k( 57) = ( 0.0000000 0.1000000 -0.1666667), wk = 0.0100000 k( 58) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0100000 k( 59) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0100000 k( 60) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0100000 k( 61) = ( 0.0000000 0.3000000 -0.1666667), wk = 0.0100000 k( 62) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0100000 k( 63) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0100000 k( 64) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0100000 k( 65) = ( -0.1000000 0.3000000 -0.1666667), wk = 0.0200000 k( 66) = ( -0.1000000 0.3000000 -0.3333333), wk = 0.0200000 k( 67) = ( -0.1000000 0.4000000 -0.1666667), wk = 0.0200000 k( 68) = ( -0.1000000 0.4000000 -0.3333333), wk = 0.0200000 k( 69) = ( -0.1000000 0.5000000 -0.1666667), wk = 0.0200000 k( 70) = ( -0.1000000 0.5000000 -0.3333333), wk = 0.0200000 k( 71) = ( -0.2000000 0.5000000 -0.1666667), wk = 0.0200000 k( 72) = ( -0.2000000 0.5000000 -0.3333333), wk = 0.0200000 Dense grid: 30279 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 14507 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 112, 32) NL pseudopotentials 0.04 Mb ( 56, 46) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 840) G-vector shells 0.00 Mb ( 384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 112, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 46, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 23.99906, renormalised to 24.00000 Starting wfc are 30 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 12.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 5.0 secs total energy = -193.76230732 Ry Harris-Foulkes estimate = -194.40280040 Ry estimated scf accuracy < 0.90969629 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.9 secs total energy = -194.02209513 Ry Harris-Foulkes estimate = -194.35872057 Ry estimated scf accuracy < 0.67154881 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 1.4 total cpu time spent up to now is 9.8 secs total energy = -194.07231307 Ry Harris-Foulkes estimate = -194.10148201 Ry estimated scf accuracy < 0.04479498 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.3 total cpu time spent up to now is 13.1 secs total energy = -194.14395420 Ry Harris-Foulkes estimate = -194.20481531 Ry estimated scf accuracy < 0.15867094 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -194.15613988 Ry Harris-Foulkes estimate = -194.15968778 Ry estimated scf accuracy < 0.01277113 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 1.9 total cpu time spent up to now is 17.9 secs total energy = -194.15498718 Ry Harris-Foulkes estimate = -194.15701183 Ry estimated scf accuracy < 0.00413717 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20.7 secs total energy = -194.15644104 Ry Harris-Foulkes estimate = -194.15653231 Ry estimated scf accuracy < 0.00018218 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-07, avg # of iterations = 2.9 total cpu time spent up to now is 23.1 secs total energy = -194.15647440 Ry Harris-Foulkes estimate = -194.15647866 Ry estimated scf accuracy < 0.00000664 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.7 total cpu time spent up to now is 26.3 secs total energy = -194.15648558 Ry Harris-Foulkes estimate = -194.15649285 Ry estimated scf accuracy < 0.00001311 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs total energy = -194.15648928 Ry Harris-Foulkes estimate = -194.15648918 Ry estimated scf accuracy < 0.00000056 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 1.5 total cpu time spent up to now is 31.0 secs total energy = -194.15648888 Ry Harris-Foulkes estimate = -194.15648930 Ry estimated scf accuracy < 0.00000084 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.4 total cpu time spent up to now is 33.2 secs total energy = -194.15648899 Ry Harris-Foulkes estimate = -194.15648900 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.1 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1803 PWs) bands (ev): -67.2149 -67.2149 -34.1509 -34.1509 -33.8692 -33.8692 -33.8569 -33.8569 -14.8440 -14.8440 -12.9692 -12.9692 -2.9109 -2.9109 0.7990 0.7990 3.6905 3.6905 3.7125 3.7125 4.5328 4.5328 4.5581 4.5581 10.1667 10.1667 13.3710 13.3710 18.6243 18.6243 20.8759 20.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 1772 PWs) bands (ev): -67.2148 -67.2148 -34.1508 -34.1508 -33.8691 -33.8691 -33.8568 -33.8568 -14.7649 -14.7649 -13.0883 -13.0883 -2.7029 -2.7029 0.5352 0.5352 3.7431 3.7431 3.7652 3.7652 4.4766 4.4766 4.5016 4.5016 10.4967 10.4967 13.5400 13.5400 18.2366 18.2366 20.6530 20.6530 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 0.2332 ( 1778 PWs) bands (ev): -67.2149 -67.2149 -34.1509 -34.1509 -33.8693 -33.8693 -33.8568 -33.8568 -14.5649 -14.5649 -13.3664 -13.3664 -2.1703 -2.1703 -0.0991 -0.0991 3.8851 3.8851 3.9077 3.9077 4.3265 4.3265 4.3510 4.3510 11.2653 11.2653 13.8261 13.8261 17.5919 17.5919 19.8673 19.8673 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 0.0000-0.3498 ( 1820 PWs) bands (ev): -67.2149 -67.2149 -34.1511 -34.1511 -33.8696 -33.8696 -33.8570 -33.8570 -14.4221 -14.4221 -13.5473 -13.5473 -1.7393 -1.7393 -0.5768 -0.5768 4.0276 4.0276 4.0503 4.0503 4.1798 4.1798 4.2040 4.2040 11.7622 11.7622 13.8582 13.8582 17.4382 17.4382 19.2294 19.2294 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 0.1155-0.0000 ( 1794 PWs) bands (ev): -67.2144 -67.2144 -34.1525 -34.1525 -33.8697 -33.8697 -33.8600 -33.8600 -14.7692 -14.7692 -12.9737 -12.9737 -2.8065 -2.8065 0.7291 0.7291 3.4333 3.4333 3.6226 3.6226 4.1607 4.1607 4.5278 4.5278 10.6545 10.6545 13.7164 13.7164 18.3785 18.3785 19.9195 19.9195 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 0.1155 0.1166 ( 1793 PWs) bands (ev): -67.2144 -67.2144 -34.1526 -34.1526 -33.8698 -33.8698 -33.8600 -33.8600 -14.6928 -14.6928 -13.0859 -13.0859 -2.6162 -2.6162 0.4637 0.4637 3.4606 3.4606 3.7005 3.7005 4.1931 4.1931 4.4400 4.4400 10.9391 10.9391 13.8846 13.8846 18.0256 18.0256 19.8854 19.8854 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 0.1155 0.2332 ( 1792 PWs) bands (ev): -67.2144 -67.2144 -34.1526 -34.1526 -33.8700 -33.8700 -33.8600 -33.8600 -14.5014 -14.5014 -13.3469 -13.3469 -2.1305 -2.1305 -0.1570 -0.1570 3.6077 3.6077 3.8721 3.8721 4.1412 4.1412 4.2569 4.2569 11.6309 11.6309 14.1658 14.1658 17.4312 17.4312 19.7388 19.7388 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 0.1155-0.3498 ( 1798 PWs) bands (ev): -67.2145 -67.2145 -34.1527 -34.1527 -33.8701 -33.8701 -33.8600 -33.8600 -14.3666 -14.3666 -13.5155 -13.5155 -1.7427 -1.7427 -0.6059 -0.6059 3.7917 3.7917 3.9899 3.9899 3.9963 3.9963 4.1349 4.1349 12.1014 12.1014 14.1660 14.1660 17.3748 17.3748 19.0509 19.0509 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 0.2309-0.0000 ( 1788 PWs) bands (ev): -67.2133 -67.2133 -34.1571 -34.1571 -33.8742 -33.8742 -33.8651 -33.8651 -14.5597 -14.5597 -12.9960 -12.9960 -2.5094 -2.5094 0.5310 0.5310 2.7117 2.7117 3.4180 3.4180 3.4361 3.4361 4.4701 4.4701 11.7514 11.7514 14.4963 14.4963 17.5382 17.5382 19.0693 19.0693 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 0.2309 0.1166 ( 1804 PWs) bands (ev): -67.2134 -67.2134 -34.1572 -34.1572 -33.8743 -33.8743 -33.8651 -33.8651 -14.4902 -14.4902 -13.0909 -13.0909 -2.3644 -2.3644 0.2563 0.2563 2.7319 2.7319 3.5215 3.5215 3.5830 3.5830 4.3611 4.3611 11.9419 11.9419 14.6687 14.6687 17.4785 17.4785 18.6757 18.6757 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 0.2309 0.2332 ( 1797 PWs) bands (ev): -67.2133 -67.2133 -34.1572 -34.1572 -33.8744 -33.8744 -33.8652 -33.8652 -14.3231 -14.3231 -13.3050 -13.3050 -2.0106 -2.0106 -0.3344 -0.3344 2.9697 2.9697 3.6557 3.6557 3.7253 3.7253 4.1378 4.1378 12.4678 12.4678 14.9888 14.9888 17.0461 17.0461 18.8629 18.8629 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 0.2309-0.3498 ( 1804 PWs) bands (ev): -67.2134 -67.2134 -34.1573 -34.1573 -33.8744 -33.8744 -33.8652 -33.8652 -14.2125 -14.2125 -13.4374 -13.4374 -1.7473 -1.7473 -0.7058 -0.7058 3.2441 3.2441 3.5169 3.5169 3.8671 3.8671 3.9901 3.9901 12.8928 12.8928 14.8705 14.8705 17.2359 17.2359 18.4671 18.4671 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 0.3464-0.0000 ( 1802 PWs) bands (ev): -67.2120 -67.2120 -34.1633 -34.1633 -33.8842 -33.8842 -33.8665 -33.8665 -14.2604 -14.2604 -13.0570 -13.0570 -2.0686 -2.0686 0.2371 0.2371 1.8272 1.8272 2.7769 2.7769 3.2172 3.2172 4.3859 4.3859 12.9529 12.9529 15.0014 15.0014 16.7215 16.7215 18.5601 18.5601 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 0.3464 0.1166 ( 1804 PWs) bands (ev): -67.2120 -67.2120 -34.1633 -34.1633 -33.8842 -33.8842 -33.8666 -33.8666 -14.2008 -14.2008 -13.1290 -13.1290 -1.9880 -1.9880 -0.0612 -0.0612 1.9067 1.9067 3.0027 3.0027 3.3103 3.3103 4.2711 4.2711 12.9977 12.9977 15.2016 15.2016 17.0570 17.0570 17.8281 17.8281 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 0.3464 0.2332 ( 1808 PWs) bands (ev): -67.2120 -67.2120 -34.1634 -34.1634 -33.8842 -33.8842 -33.8667 -33.8667 -14.0714 -14.0714 -13.2773 -13.2773 -1.8243 -1.8243 -0.6226 -0.6226 2.3098 2.3098 3.1471 3.1471 3.5252 3.5252 4.0237 4.0237 13.3026 13.3026 15.7705 15.7705 16.7694 16.7694 17.6845 17.6845 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 0.3464-0.3498 ( 1804 PWs) bands (ev): -67.2120 -67.2120 -34.1634 -34.1634 -33.8842 -33.8842 -33.8667 -33.8667 -13.9982 -13.9982 -13.3571 -13.3571 -1.7304 -1.7304 -0.8972 -0.8972 2.7153 2.7153 2.9846 2.9846 3.7101 3.7101 3.8280 3.8280 13.7153 13.7153 15.3708 15.3708 17.2218 17.2218 17.8550 17.8550 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 0.4619-0.0000 ( 1808 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8667 -33.8667 -13.9499 -13.9499 -13.1685 -13.1685 -1.5826 -1.5826 -0.0977 -0.0977 1.1400 1.1400 2.3397 2.3397 3.0579 3.0579 4.3117 4.3117 13.9370 13.9370 14.7948 14.7948 16.3540 16.3540 18.1700 18.1700 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 0.4619 0.1166 ( 1812 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8668 -33.8668 -13.9055 -13.9055 -13.2136 -13.2136 -1.5870 -1.5870 -0.4187 -0.4187 1.3296 1.3296 2.5759 2.5759 3.1440 3.1440 4.2023 4.2023 13.7781 13.7781 15.0955 15.0955 16.7030 16.7030 17.7732 17.7732 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 0.4619 0.2332 ( 1810 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8668 -33.8668 -13.8242 -13.8242 -13.2909 -13.2909 -1.6134 -1.6134 -0.9531 -0.9531 1.8896 1.8896 2.7573 2.7573 3.3604 3.3604 3.9460 3.9460 13.8654 13.8654 15.7752 15.7752 16.6356 16.6356 17.5835 17.5835 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 0.4619-0.3498 ( 1810 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8669 -33.8669 -13.7909 -13.7909 -13.3196 -13.3196 -1.6526 -1.6526 -1.1605 -1.1605 2.4024 2.4024 2.5712 2.5712 3.5809 3.5809 3.7088 3.7088 14.3034 14.3034 15.2497 15.2497 17.4083 17.4083 17.7173 17.7173 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 = 0.0000-0.5774 0.0000 ( 1816 PWs) bands (ev): -67.2105 -67.2105 -34.1708 -34.1708 -33.8961 -33.8961 -33.8667 -33.8667 -13.7862 -13.7862 -13.2547 -13.2547 -1.3092 -1.3092 -0.3019 -0.3019 0.8806 0.8806 2.1835 2.1835 2.9997 2.9997 4.2825 4.2825 14.4666 14.4666 14.5029 14.5029 16.1778 16.1778 18.0187 18.0187 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 = 0.0000-0.5774 0.1166 ( 1818 PWs) bands (ev): -67.2105 -67.2105 -34.1708 -34.1708 -33.8961 -33.8961 -33.8668 -33.8668 -13.7659 -13.7659 -13.2686 -13.2686 -1.4311 -1.4311 -0.5716 -0.5716 1.1827 1.1827 2.3703 2.3703 3.0747 3.0747 4.1859 4.1859 14.2715 14.2715 14.8505 14.8505 16.2569 16.2569 18.0312 18.0312 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 = 0.0000-0.5774 0.2332 ( 1798 PWs) bands (ev): -67.2104 -67.2104 -34.1708 -34.1708 -33.8960 -33.8960 -33.8668 -33.8668 -13.7208 -13.7208 -13.3009 -13.3009 -1.5667 -1.5667 -1.0637 -1.0637 1.8118 1.8118 2.5571 2.5571 3.2849 3.2849 3.9334 3.9334 14.2921 14.2921 15.2533 15.2533 16.5348 16.5348 18.0489 18.0489 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 = 0.0000-0.5774-0.3498 ( 1812 PWs) bands (ev): -67.2105 -67.2105 -34.1708 -34.1708 -33.8960 -33.8960 -33.8669 -33.8669 -13.6949 -13.6949 -13.3204 -13.3204 -1.5389 -1.5389 -1.3567 -1.3567 2.3428 2.3428 2.3809 2.3809 3.5313 3.5313 3.6656 3.6656 14.5818 14.5818 15.0277 15.0277 17.4934 17.4934 17.7326 17.7326 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 = 0.1000 0.1732-0.0000 ( 1787 PWs) bands (ev): -67.2137 -67.2137 -34.1556 -34.1556 -33.8721 -33.8721 -33.8643 -33.8643 -14.6270 -14.6270 -12.9871 -12.9871 -2.6057 -2.6057 0.5955 0.5955 3.0621 3.0621 3.2226 3.2226 3.7945 3.7945 4.4478 4.4478 11.4369 11.4369 14.2953 14.2953 17.8034 17.8034 19.2435 19.2435 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 = 0.1000 0.1732 0.1166 ( 1795 PWs) bands (ev): -67.2137 -67.2137 -34.1557 -34.1557 -33.8722 -33.8722 -33.8643 -33.8643 -14.5572 -14.5572 -13.0844 -13.0844 -2.4543 -2.4543 0.3271 0.3271 3.1094 3.1094 3.3391 3.3391 3.8362 3.8362 4.3763 4.3763 11.6643 11.6643 14.4797 14.4797 17.5682 17.5682 19.0561 19.0561 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 = 0.1000 0.1732 0.2332 ( 1802 PWs) bands (ev): -67.2137 -67.2137 -34.1558 -34.1558 -33.8723 -33.8723 -33.8644 -33.8644 -14.3830 -14.3830 -13.3127 -13.3127 -2.0611 -2.0611 -0.2667 -0.2667 3.2807 3.2807 3.5561 3.5561 3.8642 3.8642 4.1896 4.1896 12.2467 12.2467 14.7638 14.7638 17.0927 17.0927 19.3162 19.3162 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 = 0.1000 0.1732-0.3498 ( 1802 PWs) bands (ev): -67.2137 -67.2137 -34.1558 -34.1558 -33.8724 -33.8724 -33.8644 -33.8644 -14.2616 -14.2616 -13.4607 -13.4607 -1.7462 -1.7462 -0.6697 -0.6697 3.4136 3.4136 3.6771 3.6771 3.8952 3.8952 4.0048 4.0048 12.6686 12.6686 14.6843 14.6843 17.2764 17.2764 18.6653 18.6653 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 = 0.1000 0.2887-0.0000 ( 1802 PWs) bands (ev): -67.2125 -67.2125 -34.1610 -34.1610 -33.8799 -33.8799 -33.8671 -33.8671 -14.3718 -14.3718 -13.0286 -13.0286 -2.2357 -2.2357 0.3508 0.3508 2.2855 2.2855 2.7286 2.7286 3.4403 3.4403 4.3197 4.3197 12.5776 12.5776 15.0478 15.0478 16.9078 16.9078 18.7445 18.7445 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 = 0.1000 0.2887 0.1166 ( 1809 PWs) bands (ev): -67.2125 -67.2125 -34.1611 -34.1611 -33.8799 -33.8799 -33.8671 -33.8671 -14.3109 -14.3109 -13.1055 -13.1055 -2.1410 -2.1410 0.0687 0.0687 2.3332 2.3332 2.9408 2.9408 3.5323 3.5323 4.2106 4.2106 12.7076 12.7076 15.2452 15.2452 17.0106 17.0106 18.1353 18.1353 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 = 0.1000 0.2887 0.2332 ( 1807 PWs) bands (ev): -67.2125 -67.2125 -34.1611 -34.1611 -33.8799 -33.8799 -33.8672 -33.8672 -14.1675 -14.1675 -13.2779 -13.2779 -1.9089 -1.9089 -0.4919 -0.4919 2.6338 2.6338 3.1891 3.1891 3.6549 3.6549 3.9703 3.9703 13.1154 13.1154 15.6642 15.6642 16.7101 16.7101 18.1299 18.1299 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 = 0.1000 0.2887-0.3498 ( 1810 PWs) bands (ev): -67.2125 -67.2125 -34.1612 -34.1612 -33.8799 -33.8799 -33.8673 -33.8673 -14.0758 -14.0758 -13.3827 -13.3827 -1.7369 -1.7369 -0.8103 -0.8103 2.9122 2.9122 3.2053 3.2053 3.7215 3.7215 3.8026 3.8026 13.4926 13.4926 15.3654 15.3654 17.2111 17.2111 18.0246 18.0246 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 = 0.1000 0.4041-0.0000 ( 1807 PWs) bands (ev): -67.2112 -67.2112 -34.1668 -34.1668 -33.8892 -33.8892 -33.8678 -33.8678 -14.0622 -14.0622 -13.1178 -13.1178 -1.7642 -1.7642 0.0337 0.0337 1.4844 1.4844 2.4084 2.4084 3.0812 3.0812 4.2032 4.2032 13.6920 13.6920 15.2095 15.2095 16.4019 16.4019 18.3405 18.3405 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 = 0.1000 0.4041 0.1166 ( 1812 PWs) bands (ev): -67.2112 -67.2112 -34.1668 -34.1668 -33.8892 -33.8892 -33.8679 -33.8679 -14.0130 -14.0130 -13.1713 -13.1713 -1.7396 -1.7396 -0.2701 -0.2701 1.6181 1.6181 2.6493 2.6493 3.1766 3.1766 4.0862 4.0862 13.6568 13.6568 15.4336 15.4336 16.8029 16.8029 17.6987 17.6987 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 = 0.1000 0.4041 0.2332 ( 1812 PWs) bands (ev): -67.2112 -67.2112 -34.1668 -34.1668 -33.8892 -33.8892 -33.8680 -33.8680 -13.9116 -13.9116 -13.2767 -13.2767 -1.6979 -1.6979 -0.7974 -0.7974 2.0819 2.0819 2.8717 2.8717 3.3661 3.3661 3.8349 3.8349 13.8425 13.8425 16.1779 16.1779 16.6811 16.6811 17.3453 17.3453 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 = 0.1000 0.4041-0.3498 ( 1810 PWs) bands (ev): -67.2112 -67.2112 -34.1669 -34.1669 -33.8892 -33.8892 -33.8680 -33.8680 -13.8591 -13.8591 -13.3289 -13.3289 -1.6825 -1.6825 -1.0280 -1.0280 2.5130 2.5130 2.7411 2.7411 3.5503 3.5503 3.6303 3.6303 14.2285 14.2285 15.5911 15.5911 17.3749 17.3749 17.6892 17.6892 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 = 0.1000 0.5196-0.0000 ( 1809 PWs) bands (ev): -67.2105 -67.2105 -34.1705 -34.1705 -33.8950 -33.8950 -33.8681 -33.8681 -13.7998 -13.7998 -13.2402 -13.2402 -1.3364 -1.3364 -0.2764 -0.2764 1.0083 1.0083 2.2385 2.2385 2.8550 2.8550 4.1320 4.1320 14.4892 14.4892 14.9043 14.9043 16.1771 16.1771 18.0843 18.0843 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 = 0.1000 0.5196 0.1166 ( 1809 PWs) bands (ev): -67.2105 -67.2105 -34.1705 -34.1705 -33.8950 -33.8950 -33.8681 -33.8681 -13.7693 -13.7693 -13.2663 -13.2663 -1.4050 -1.4050 -0.5681 -0.5681 1.2440 1.2440 2.4594 2.4594 2.9469 2.9469 4.0212 4.0212 14.2869 14.2869 15.2449 15.2449 16.4183 16.4183 17.9141 17.9141 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 = 0.1000 0.5196 0.2332 ( 1818 PWs) bands (ev): -67.2105 -67.2105 -34.1706 -34.1706 -33.8950 -33.8950 -33.8682 -33.8682 -13.7146 -13.7146 -13.3096 -13.3096 -1.5133 -1.5133 -1.0585 -1.0585 1.8142 1.8142 2.6432 2.6432 3.1909 3.1909 3.7711 3.7711 14.3250 14.3250 15.8359 15.8359 16.5505 16.5505 17.7830 17.7830 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 = 0.1000 0.5196-0.3498 ( 1816 PWs) bands (ev): -67.2105 -67.2105 -34.1706 -34.1706 -33.8950 -33.8950 -33.8683 -33.8683 -13.6926 -13.6926 -13.3247 -13.3247 -1.5596 -1.5596 -1.2701 -1.2701 2.3328 2.3328 2.4316 2.4316 3.4488 3.4488 3.5359 3.5359 14.7202 14.7202 15.3563 15.3563 17.5196 17.5196 17.7807 17.7807 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 = 0.2000 0.3464-0.0000 ( 1801 PWs) bands (ev): -67.2114 -67.2114 -34.1659 -34.1659 -33.8870 -33.8870 -33.8691 -33.8691 -14.1036 -14.1036 -13.0994 -13.0994 -1.8306 -1.8306 0.0831 0.0831 1.8063 1.8063 2.2171 2.2171 3.1826 3.1826 4.0512 4.0512 13.6406 13.6406 15.6565 15.6565 16.2584 16.2584 18.4374 18.4374 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 = 0.2000 0.3464 0.1166 ( 1812 PWs) bands (ev): -67.2114 -67.2114 -34.1660 -34.1660 -33.8870 -33.8870 -33.8692 -33.8692 -14.0594 -14.0594 -13.1474 -13.1474 -1.8252 -1.8252 -0.1941 -0.1941 1.9903 1.9903 2.3826 2.3826 3.2888 3.2888 3.9364 3.9364 13.7421 13.7421 15.8642 15.8642 16.3663 16.3663 17.8965 17.8965 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 = 0.2000 0.3464 0.2332 ( 1818 PWs) bands (ev): -67.2114 -67.2114 -34.1661 -34.1661 -33.8871 -33.8871 -33.8693 -33.8693 -13.9529 -13.9529 -13.2614 -13.2614 -1.7646 -1.7646 -0.6967 -0.6967 2.3510 2.3510 2.7075 2.7075 3.4517 3.4517 3.6692 3.6692 14.0302 14.0302 16.1876 16.1876 16.5762 16.5762 17.6008 17.6008 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 = 0.2000 0.3464-0.3498 ( 1816 PWs) bands (ev): -67.2114 -67.2114 -34.1661 -34.1661 -33.8870 -33.8870 -33.8694 -33.8694 -13.8833 -13.8833 -13.3347 -13.3347 -1.6838 -1.6838 -0.9676 -0.9676 2.5878 2.5878 2.8486 2.8486 3.4942 3.4942 3.5089 3.5089 14.2623 14.2623 15.8931 15.8931 17.3803 17.3803 17.6026 17.6026 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 = 0.2000 0.4619-0.0000 ( 1812 PWs) bands (ev): -67.2105 -67.2105 -34.1700 -34.1700 -33.8930 -33.8930 -33.8705 -33.8705 -13.8204 -13.8204 -13.2182 -13.2182 -1.3771 -1.3771 -0.2379 -0.2379 1.3043 1.3043 2.1440 2.1440 2.7683 2.7683 3.8405 3.8405 14.6167 14.6167 15.6130 15.6130 16.0736 16.0736 18.2119 18.2119 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 = 0.2000 0.4619 0.1166 ( 1809 PWs) bands (ev): -67.2105 -67.2105 -34.1700 -34.1700 -33.8930 -33.8930 -33.8706 -33.8706 -13.7887 -13.7887 -13.2461 -13.2461 -1.4339 -1.4339 -0.5076 -0.5076 1.4788 1.4788 2.3705 2.3705 2.9070 2.9070 3.7036 3.7036 14.5778 14.5778 15.7669 15.7669 16.4293 16.4293 17.8683 17.8683 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 = 0.2000 0.4619 0.2332 ( 1821 PWs) bands (ev): -67.2105 -67.2105 -34.1701 -34.1701 -33.8930 -33.8930 -33.8707 -33.8707 -13.7231 -13.7231 -13.3027 -13.3027 -1.5281 -1.5281 -0.9563 -0.9563 1.9198 1.9198 2.6606 2.6606 3.1346 3.1346 3.4432 3.4432 14.6969 14.6969 16.3507 16.3507 16.8013 16.8013 17.3383 17.3383 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 = 0.2000 0.4619-0.3498 ( 1818 PWs) bands (ev): -67.2105 -67.2105 -34.1701 -34.1701 -33.8930 -33.8930 -33.8708 -33.8708 -13.6887 -13.6887 -13.3318 -13.3318 -1.5668 -1.5668 -1.1527 -1.1527 2.3486 2.3486 2.5059 2.5059 3.2985 3.2985 3.3197 3.3197 14.9755 14.9755 16.0417 16.0417 17.3929 17.3929 17.6981 17.6981 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 = 0.2000 0.5774-0.0000 ( 1821 PWs) bands (ev): -67.2101 -67.2101 -34.1716 -34.1716 -33.8954 -33.8954 -33.8710 -33.8710 -13.6573 -13.6573 -13.3172 -13.3172 -1.0992 -1.0992 -0.4584 -0.4584 1.1046 1.1046 2.2859 2.2859 2.4475 2.4475 3.7648 3.7648 15.1057 15.1057 15.4342 15.4342 15.9909 15.9909 18.1314 18.1314 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 = 0.2000 0.5774 0.1166 ( 1810 PWs) bands (ev): -67.2101 -67.2101 -34.1716 -34.1716 -33.8953 -33.8953 -33.8710 -33.8710 -13.6419 -13.6419 -13.3251 -13.3251 -1.2281 -1.2281 -0.6814 -0.6814 1.3184 1.3184 2.4760 2.4760 2.6065 2.6065 3.6304 3.6304 15.0569 15.0569 15.7055 15.7055 16.0860 16.0860 18.1200 18.1200 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 = 0.2000 0.5774 0.2332 ( 1814 PWs) bands (ev): -67.2101 -67.2101 -34.1716 -34.1716 -33.8953 -33.8953 -33.8712 -33.8712 -13.6076 -13.6076 -13.3443 -13.3443 -1.4097 -1.4097 -1.0806 -1.0806 1.7849 1.7849 2.6442 2.6442 2.9554 2.9554 3.3869 3.3869 15.1690 15.1690 15.9862 15.9862 16.5701 16.5701 18.0494 18.0494 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 = 0.2000 0.5774-0.3498 ( 1810 PWs) bands (ev): -67.2101 -67.2101 -34.1716 -34.1716 -33.8952 -33.8952 -33.8713 -33.8713 -13.5879 -13.5879 -13.3564 -13.3564 -1.4470 -1.4470 -1.2930 -1.2930 2.2664 2.2664 2.3477 2.3477 3.2387 3.2387 3.2515 3.2515 15.3990 15.3990 15.8583 15.8583 17.4008 17.4008 17.9249 17.9249 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 = 0.3000 0.5196-0.0000 ( 1813 PWs) bands (ev): -67.2100 -67.2100 -34.1719 -34.1719 -33.8951 -33.8951 -33.8726 -33.8726 -13.5874 -13.5874 -13.3615 -13.3615 -0.9809 -0.9809 -0.5559 -0.5559 1.2377 1.2377 2.1468 2.1468 2.4067 2.4067 3.5476 3.5476 15.3791 15.3791 15.8294 15.8294 15.8327 15.8327 18.1978 18.1978 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 = 0.3000 0.5196 0.1166 ( 1809 PWs) bands (ev): -67.2100 -67.2100 -34.1719 -34.1719 -33.8950 -33.8950 -33.8727 -33.8727 -13.5745 -13.5745 -13.3665 -13.3665 -1.1153 -1.1153 -0.7567 -0.7567 1.3834 1.3834 2.3688 2.3688 2.6244 2.6244 3.3736 3.3736 15.4733 15.4733 15.8375 15.8375 16.0837 16.0837 18.1757 18.1757 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 = 0.3000 0.5196 0.2332 ( 1818 PWs) bands (ev): -67.2100 -67.2100 -34.1719 -34.1719 -33.8950 -33.8950 -33.8728 -33.8728 -13.5455 -13.5455 -13.3796 -13.3796 -1.3315 -1.3315 -1.1013 -1.1013 1.7551 1.7551 2.6945 2.6945 2.9942 2.9942 3.0303 3.0303 15.6875 15.6875 16.1072 16.1072 16.5272 16.5272 18.0435 18.0435 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 = 0.3000 0.5196-0.3498 ( 1814 PWs) bands (ev): -67.2100 -67.2100 -34.1719 -34.1719 -33.8950 -33.8950 -33.8729 -33.8729 -13.5285 -13.5285 -13.3885 -13.3885 -1.4129 -1.4129 -1.2632 -1.2632 2.2288 2.2288 2.3144 2.3144 3.1172 3.1172 3.1443 3.1443 15.8022 15.8022 16.4441 16.4441 16.7872 16.7872 17.9179 17.9179 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 0.1155-0.1166 ( 1793 PWs) bands (ev): -67.2144 -67.2144 -34.1526 -34.1526 -33.8698 -33.8698 -33.8600 -33.8600 -14.6936 -14.6936 -13.0847 -13.0847 -2.6194 -2.6194 0.4647 0.4647 3.5259 3.5259 3.6585 3.6585 4.1213 4.1213 4.4903 4.4903 10.9407 10.9407 13.8917 13.8917 17.9993 17.9993 19.9179 19.9179 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 0.1155-0.2332 ( 1792 PWs) bands (ev): -67.2145 -67.2145 -34.1526 -34.1526 -33.8700 -33.8700 -33.8600 -33.8600 -14.5025 -14.5025 -13.3453 -13.3453 -2.1351 -2.1351 -0.1541 -0.1541 3.7050 3.7050 3.7986 3.7986 4.0367 4.0367 4.3387 4.3387 11.6342 11.6342 14.1707 14.1707 17.4037 17.4037 19.7448 19.7448 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 0.2309-0.1166 ( 1804 PWs) bands (ev): -67.2134 -67.2134 -34.1572 -34.1572 -33.8743 -33.8743 -33.8651 -33.8651 -14.4958 -14.4958 -13.0824 -13.0824 -2.3885 -2.3885 0.2642 0.2642 2.9064 2.9064 3.4063 3.4063 3.4683 3.4683 4.4284 4.4284 11.9692 11.9692 14.7141 14.7141 17.2609 17.2609 18.8911 18.8911 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 0.2309-0.2332 ( 1797 PWs) bands (ev): -67.2133 -67.2133 -34.1572 -34.1572 -33.8744 -33.8744 -33.8652 -33.8652 -14.3311 -14.3311 -13.2941 -13.2941 -2.0446 -2.0446 -0.3115 -0.3115 3.1920 3.1920 3.4292 3.4292 3.6249 3.6249 4.2493 4.2493 12.5163 12.5163 14.9863 14.9863 16.8661 16.8661 19.1460 19.1460 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 0.3464-0.1166 ( 1804 PWs) bands (ev): -67.2120 -67.2120 -34.1633 -34.1633 -33.8842 -33.8842 -33.8666 -33.8666 -14.2160 -14.2160 -13.1079 -13.1079 -2.0569 -2.0569 -0.0299 -0.0299 2.1324 2.1324 2.7952 2.7952 3.2650 3.2650 4.3271 4.3271 13.1362 13.1362 15.2980 15.2980 16.4009 16.4009 18.3578 18.3578 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 0.3464-0.2332 ( 1808 PWs) bands (ev): -67.2120 -67.2120 -34.1634 -34.1634 -33.8842 -33.8842 -33.8667 -33.8667 -14.0924 -14.0924 -13.2504 -13.2504 -1.9177 -1.9177 -0.5526 -0.5526 2.5757 2.5757 2.8855 2.8855 3.4441 3.4441 4.1155 4.1155 13.5368 13.5368 15.4288 15.4288 16.4849 16.4849 18.4093 18.4093 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 0.4619-0.1166 ( 1812 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8668 -33.8668 -13.9275 -13.9275 -13.1862 -13.1862 -1.6909 -1.6909 -0.3501 -0.3501 1.4897 1.4897 2.4375 2.4375 3.1197 3.1197 4.2329 4.2329 14.1140 14.1140 14.9648 14.9648 16.0996 16.0996 18.2553 18.2553 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 0.4619-0.2332 ( 1810 PWs) bands (ev): -67.2109 -67.2109 -34.1687 -34.1687 -33.8928 -33.8928 -33.8668 -33.8668 -13.8529 -13.8529 -13.2568 -13.2568 -1.7519 -1.7519 -0.8354 -0.8354 2.0649 2.0649 2.5897 2.5897 3.3170 3.3170 3.9956 3.9956 14.4071 14.4071 14.9553 14.9553 16.5435 16.5435 18.2870 18.2871 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 =-0.1000 0.2887-0.1166 ( 1809 PWs) bands (ev): -67.2125 -67.2125 -34.1611 -34.1611 -33.8799 -33.8799 -33.8671 -33.8671 -14.3171 -14.3171 -13.0966 -13.0966 -2.1686 -2.1686 0.0796 0.0796 2.5458 2.5458 2.7435 2.7435 3.4875 3.4875 4.2529 4.2529 12.7548 12.7548 15.3009 15.3009 16.7314 16.7314 18.3651 18.3651 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 =-0.1000 0.2887-0.2332 ( 1807 PWs) bands (ev): -67.2125 -67.2125 -34.1611 -34.1611 -33.8799 -33.8799 -33.8672 -33.8672 -14.1762 -14.1762 -13.2665 -13.2665 -1.9469 -1.9469 -0.4646 -0.4646 2.8969 2.8969 2.9236 2.9236 3.5874 3.5874 4.0470 4.0470 13.1969 13.1969 15.5801 15.5801 16.5480 16.5480 18.4502 18.4502 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 =-0.1000 0.4041-0.1166 ( 1812 PWs) bands (ev): -67.2112 -67.2112 -34.1668 -34.1668 -33.8892 -33.8892 -33.8679 -33.8679 -14.0288 -14.0288 -13.1508 -13.1508 -1.8134 -1.8134 -0.2275 -0.2275 1.8101 1.8101 2.4624 2.4624 3.1600 3.1600 4.1224 4.1224 13.8643 13.8643 15.4853 15.4853 16.1177 16.1177 18.2078 18.2078 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 =-0.1000 0.4041-0.2332 ( 1812 PWs) bands (ev): -67.2112 -67.2112 -34.1668 -34.1668 -33.8892 -33.8892 -33.8680 -33.8680 -13.9329 -13.9329 -13.2507 -13.2507 -1.7960 -1.7960 -0.7177 -0.7177 2.3000 2.3000 2.6368 2.6368 3.3367 3.3367 3.8934 3.8934 14.1898 14.1898 15.4407 15.4407 16.5766 16.5766 18.1390 18.1390 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 =-0.1000 0.5196-0.1166 ( 1809 PWs) bands (ev): -67.2105 -67.2105 -34.1705 -34.1705 -33.8950 -33.8950 -33.8681 -33.8681 -13.7836 -13.7836 -13.2495 -13.2495 -1.4734 -1.4734 -0.5156 -0.5156 1.3223 1.3223 2.3762 2.3762 2.9513 2.9513 4.0343 4.0343 14.5827 14.5827 15.0661 15.0661 16.0863 16.0863 18.1684 18.1684 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 =-0.1000 0.5196-0.2332 ( 1818 PWs) bands (ev): -67.2105 -67.2105 -34.1706 -34.1706 -33.8950 -33.8950 -33.8682 -33.8682 -13.7325 -13.7325 -13.2893 -13.2893 -1.6068 -1.6068 -0.9742 -0.9742 1.8972 1.8972 2.5495 2.5495 3.1883 3.1883 3.7906 3.7906 14.7430 14.7430 15.1846 15.1846 16.5663 16.5663 18.2164 18.2164 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 =-0.2000 0.4619-0.1166 ( 1809 PWs) bands (ev): -67.2105 -67.2105 -34.1700 -34.1700 -33.8930 -33.8930 -33.8706 -33.8706 -13.7970 -13.7970 -13.2363 -13.2363 -1.4738 -1.4738 -0.4777 -0.4777 1.5569 1.5569 2.2757 2.2757 2.9209 2.9209 3.7146 3.7146 14.7615 14.7615 15.7697 15.7697 16.0333 16.0333 18.1141 18.1141 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 =-0.2000 0.4619-0.2332 ( 1821 PWs) bands (ev): -67.2105 -67.2105 -34.1701 -34.1701 -33.8930 -33.8930 -33.8707 -33.8707 -13.7339 -13.7339 -13.2904 -13.2904 -1.5806 -1.5806 -0.9094 -0.9094 1.9935 1.9935 2.5542 2.5542 3.1597 3.1597 3.4546 3.4546 15.0196 15.0196 15.6804 15.6804 16.7589 16.7589 17.9144 17.9144 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 9.8850 ev ! total energy = -194.15648902 Ry Harris-Foulkes estimate = -194.15648903 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.34677132 Ry hartree contribution = 68.23127558 Ry xc contribution = -34.52448792 Ry ewald contribution = -107.51650536 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file MgxHOx2.save init_run : 0.73s CPU 0.79s WALL ( 1 calls) electrons : 33.34s CPU 34.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.69s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 29.39s CPU 30.33s WALL ( 13 calls) sum_band : 3.83s CPU 3.90s WALL ( 13 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.03s WALL ( 14 calls) newd : 0.04s CPU 0.05s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1944 calls) cegterg : 28.98s CPU 29.73s WALL ( 936 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.20s WALL ( 936 calls) addusdens : 0.03s CPU 0.03s WALL ( 13 calls) Called by *egterg: h_psi : 17.21s CPU 18.19s WALL ( 3682 calls) s_psi : 0.24s CPU 0.26s WALL ( 3682 calls) g_psi : 0.04s CPU 0.03s WALL ( 2674 calls) cdiaghg : 10.04s CPU 9.92s WALL ( 3610 calls) cegterg:over : 0.69s CPU 0.68s WALL ( 2674 calls) cegterg:upda : 0.54s CPU 0.50s WALL ( 2674 calls) cegterg:last : 0.27s CPU 0.22s WALL ( 936 calls) cdiaghg:chol : 0.51s CPU 0.51s WALL ( 3610 calls) cdiaghg:inve : 0.15s CPU 0.16s WALL ( 3610 calls) cdiaghg:para : 0.57s CPU 0.63s WALL ( 7220 calls) Called by h_psi: h_psi:vloc : 16.46s CPU 17.35s WALL ( 3682 calls) h_psi:vnl : 0.74s CPU 0.82s WALL ( 3682 calls) add_vuspsi : 0.26s CPU 0.33s WALL ( 3682 calls) General routines calbec : 0.65s CPU 0.65s WALL ( 4618 calls) fft : 0.06s CPU 0.06s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 18.56s CPU 19.41s WALL ( 378992 calls) interpolate : 0.04s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 7.99s CPU 8.35s WALL ( 379518 calls) PWSCF : 36.11s CPU 38.77s WALL This run was terminated on: 18:56:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=