Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:43:21 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 32 20 5 1088 516 81 Max 33 21 6 1097 526 88 Sum 1165 721 211 39255 18747 3063 bravais-lattice index = 14 lattice parameter (alat) = 6.6554 a.u. unit-cell volume = 307.0481 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 6.655426 celldm(2)= 1.000000 celldm(3)= 1.202675 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 1.202675 ) 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 0.831480 ) 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 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) Mg 10.00 24.30500 Mg( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6013373 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6013373 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1385800), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2771600), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.4157400), wk = 0.0026042 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1443376 0.1385800), wk = 0.0312500 k( 7) = ( 0.0000000 0.1443376 0.2771600), wk = 0.0312500 k( 8) = ( 0.0000000 0.1443376 -0.4157400), wk = 0.0156250 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2886751 0.1385800), wk = 0.0312500 k( 11) = ( 0.0000000 0.2886751 0.2771600), wk = 0.0312500 k( 12) = ( 0.0000000 0.2886751 -0.4157400), wk = 0.0156250 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.4330127 0.1385800), wk = 0.0312500 k( 15) = ( 0.0000000 0.4330127 0.2771600), wk = 0.0312500 k( 16) = ( 0.0000000 0.4330127 -0.4157400), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5773503 0.1385800), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5773503 0.2771600), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5773503 -0.4157400), wk = 0.0078125 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.2165064 0.1385800), wk = 0.0312500 k( 23) = ( 0.1250000 0.2165064 0.2771600), wk = 0.0312500 k( 24) = ( 0.1250000 0.2165064 -0.4157400), wk = 0.0156250 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.3608439 0.1385800), wk = 0.0625000 k( 27) = ( 0.1250000 0.3608439 0.2771600), wk = 0.0625000 k( 28) = ( 0.1250000 0.3608439 -0.4157400), wk = 0.0312500 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.5051815 0.1385800), wk = 0.0625000 k( 31) = ( 0.1250000 0.5051815 0.2771600), wk = 0.0625000 k( 32) = ( 0.1250000 0.5051815 -0.4157400), wk = 0.0312500 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.4330127 0.1385800), wk = 0.0312500 k( 35) = ( 0.2500000 0.4330127 0.2771600), wk = 0.0312500 k( 36) = ( 0.2500000 0.4330127 -0.4157400), wk = 0.0156250 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.5773503 0.1385800), wk = 0.0312500 k( 39) = ( 0.2500000 0.5773503 0.2771600), wk = 0.0312500 k( 40) = ( 0.2500000 0.5773503 -0.4157400), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0312500 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0312500 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0312500 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0312500 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0312500 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0625000 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0625000 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0312500 k( 35) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0312500 k( 36) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0312500 k( 39) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0312500 k( 40) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 Dense grid: 39255 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 18747 G-vectors FFT dimensions: ( 36, 36, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 40) NL pseudopotentials 0.07 Mb ( 78, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1090) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 156, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000022 0.000000 Initial potential from superposition of free atoms starting charge 31.99815, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 4.1 secs total energy = -318.23266769 Ry Harris-Foulkes estimate = -319.01212780 Ry estimated scf accuracy < 1.06076084 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 3.3 total cpu time spent up to now is 6.5 secs total energy = -318.48168333 Ry Harris-Foulkes estimate = -319.10447691 Ry estimated scf accuracy < 1.36230875 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.3 secs total energy = -318.59110907 Ry Harris-Foulkes estimate = -318.64651005 Ry estimated scf accuracy < 0.08454167 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.6 total cpu time spent up to now is 10.9 secs total energy = -318.72078310 Ry Harris-Foulkes estimate = -318.83499095 Ry estimated scf accuracy < 0.33515989 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.0 secs total energy = -318.74638177 Ry Harris-Foulkes estimate = -318.75134830 Ry estimated scf accuracy < 0.02960430 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-05, avg # of iterations = 1.4 total cpu time spent up to now is 14.6 secs total energy = -318.74040083 Ry Harris-Foulkes estimate = -318.74683331 Ry estimated scf accuracy < 0.01682089 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.7 secs total energy = -318.74362822 Ry Harris-Foulkes estimate = -318.74365689 Ry estimated scf accuracy < 0.00004585 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 4.6 total cpu time spent up to now is 19.6 secs total energy = -318.74371867 Ry Harris-Foulkes estimate = -318.74371381 Ry estimated scf accuracy < 0.00004230 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 21.1 secs total energy = -318.74369535 Ry Harris-Foulkes estimate = -318.74371889 Ry estimated scf accuracy < 0.00005585 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 1.9 total cpu time spent up to now is 22.7 secs total energy = -318.74369921 Ry Harris-Foulkes estimate = -318.74370072 Ry estimated scf accuracy < 0.00000532 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -318.74370255 Ry Harris-Foulkes estimate = -318.74370258 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 2.8 total cpu time spent up to now is 26.6 secs total energy = -318.74370255 Ry Harris-Foulkes estimate = -318.74370257 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 1.1 total cpu time spent up to now is 28.1 secs total energy = -318.74370252 Ry Harris-Foulkes estimate = -318.74370255 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-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 ( 2341 PWs) bands (ev): -66.8062 -66.8062 -66.7957 -66.7957 -33.7668 -33.7668 -33.7300 -33.7300 -33.4851 -33.4851 -33.4744 -33.4744 -33.4505 -33.4505 -33.4323 -33.4323 -11.2022 -11.2022 -9.9020 -9.9020 2.0697 2.0697 3.9041 3.9041 3.9261 3.9261 4.7967 4.7967 4.8188 4.8188 5.5773 5.5773 8.8527 8.8527 14.8074 14.8074 17.5370 17.5370 17.9438 17.9532 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 0.1386 ( 2335 PWs) bands (ev): -66.8055 -66.8055 -66.7964 -66.7964 -33.7644 -33.7644 -33.7325 -33.7325 -33.4820 -33.4820 -33.4728 -33.4728 -33.4521 -33.4521 -33.4362 -33.4362 -11.1136 -11.1136 -9.9857 -9.9857 2.1861 2.1861 3.9596 3.9596 3.9815 3.9815 4.7325 4.7325 4.7548 4.7548 5.0766 5.0766 9.4010 9.4010 14.3191 14.3191 17.8537 17.8537 17.8700 17.8700 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 0.2772 ( 2360 PWs) bands (ev): -66.8035 -66.8035 -66.7983 -66.7983 -33.7579 -33.7579 -33.7394 -33.7394 -33.4733 -33.4733 -33.4684 -33.4684 -33.4565 -33.4565 -33.4468 -33.4468 -10.8718 -10.8718 -10.2185 -10.2185 2.5599 2.5599 4.1145 4.1145 4.1190 4.1190 4.1362 4.1362 4.5616 4.5616 4.5828 4.5828 10.5460 10.5460 13.1983 13.1983 17.8828 17.8828 17.8989 17.8989 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 0.0000-0.4157 ( 2348 PWs) bands (ev): -66.8009 -66.8009 -66.8009 -66.8009 -33.7487 -33.7487 -33.7487 -33.7487 -33.4625 -33.4625 -33.4625 -33.4625 -33.4604 -33.4604 -33.4604 -33.4604 -10.5430 -10.5430 -10.5430 -10.5430 3.2189 3.2189 3.2189 3.2189 4.3336 4.3336 4.3336 4.3336 4.3551 4.3551 4.3551 4.3551 11.8668 11.8668 11.8668 11.8668 18.3047 18.3113 18.3169 18.3194 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 0.1443-0.0000 ( 2332 PWs) bands (ev): -66.8057 -66.8057 -66.7959 -66.7959 -33.7662 -33.7662 -33.7321 -33.7321 -33.4839 -33.4839 -33.4749 -33.4749 -33.4523 -33.4523 -33.4342 -33.4342 -11.1282 -11.1282 -9.9118 -9.9118 2.1875 2.1875 3.6722 3.6722 3.8019 3.8019 4.4515 4.4515 4.8728 4.8728 5.4570 5.4570 9.4998 9.4998 15.2014 15.2014 17.0540 17.0540 17.2770 17.2770 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 0.1443 0.1386 ( 2337 PWs) bands (ev): -66.8051 -66.8051 -66.7966 -66.7966 -33.7642 -33.7642 -33.7345 -33.7345 -33.4822 -33.4822 -33.4722 -33.4722 -33.4546 -33.4546 -33.4371 -33.4371 -11.0435 -11.0435 -9.9879 -9.9879 2.2416 2.2416 3.7713 3.7713 3.8666 3.8666 4.2303 4.2303 4.7930 4.7930 5.2624 5.2624 9.8945 9.8945 14.5855 14.5855 17.1491 17.1491 17.7468 17.7468 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 0.1443 0.2772 ( 2341 PWs) bands (ev): -66.8033 -66.8033 -66.7984 -66.7984 -33.7582 -33.7582 -33.7410 -33.7410 -33.4769 -33.4769 -33.4651 -33.4651 -33.4605 -33.4605 -33.4450 -33.4450 -10.8132 -10.8132 -10.2012 -10.2012 2.4645 2.4645 3.5613 3.5613 4.0462 4.0462 4.1333 4.1333 4.5817 4.5817 4.8915 4.8915 10.8341 10.8341 13.3505 13.3505 17.4714 17.4714 18.1159 18.3718 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 0.1443-0.4157 ( 2336 PWs) bands (ev): -66.8008 -66.8008 -66.8008 -66.8008 -33.7498 -33.7498 -33.7498 -33.7498 -33.4690 -33.4690 -33.4690 -33.4690 -33.4551 -33.4551 -33.4551 -33.4551 -10.5031 -10.5031 -10.5031 -10.5031 2.9270 2.9270 2.9270 2.9270 4.3067 4.3067 4.3067 4.3067 4.4960 4.4960 4.4960 4.4960 12.0334 12.0334 12.0334 12.0334 17.9968 17.9969 17.9969 17.9969 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 0.2887-0.0000 ( 2344 PWs) bands (ev): -66.8045 -66.8045 -66.7967 -66.7967 -33.7647 -33.7647 -33.7376 -33.7376 -33.4807 -33.4807 -33.4762 -33.4762 -33.4572 -33.4572 -33.4390 -33.4390 -10.9301 -10.9301 -9.9533 -9.9533 2.5203 2.5203 3.0026 3.0026 3.5793 3.5793 4.0047 4.0047 4.9768 4.9768 5.1205 5.1205 10.8038 10.8038 15.5126 15.5126 16.4299 16.4299 16.4794 16.4794 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 0.2887 0.1386 ( 2347 PWs) bands (ev): -66.8040 -66.8040 -66.7972 -66.7972 -33.7632 -33.7632 -33.7397 -33.7397 -33.4826 -33.4826 -33.4707 -33.4707 -33.4602 -33.4602 -33.4399 -33.4399 -10.8569 -10.8569 -10.0081 -10.0081 2.3161 2.3161 3.1944 3.1944 3.6594 3.6594 3.8489 3.8489 4.8672 4.8672 5.1738 5.1738 10.9785 10.9785 14.8650 14.8650 16.1124 16.1124 17.3156 17.3156 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 0.2887 0.2772 ( 2357 PWs) bands (ev): -66.8026 -66.8026 -66.7987 -66.7987 -33.7589 -33.7589 -33.7453 -33.7453 -33.4816 -33.4816 -33.4690 -33.4690 -33.4598 -33.4598 -33.4437 -33.4437 -10.6610 -10.6610 -10.1676 -10.1676 2.2065 2.2065 2.8582 2.8582 3.8870 3.8870 4.1666 4.1666 4.5810 4.5810 5.0661 5.0661 11.5127 11.5127 13.5577 13.5577 16.7324 16.7324 17.8259 17.8259 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 0.2887-0.4157 ( 2344 PWs) bands (ev): -66.8006 -66.8006 -66.8006 -66.8006 -33.7524 -33.7524 -33.7524 -33.7524 -33.4763 -33.4763 -33.4763 -33.4763 -33.4508 -33.4508 -33.4508 -33.4508 -10.4053 -10.4053 -10.4053 -10.4053 2.4029 2.4029 2.4029 2.4029 4.2196 4.2196 4.2196 4.2196 4.6858 4.6858 4.6858 4.6858 12.3930 12.3930 12.3930 12.3930 17.5050 17.5050 17.5050 17.5050 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 0.4330-0.0000 ( 2352 PWs) bands (ev): -66.8030 -66.8030 -66.7979 -66.7979 -33.7619 -33.7619 -33.7444 -33.7444 -33.4772 -33.4772 -33.4755 -33.4755 -33.4634 -33.4634 -33.4445 -33.4445 -10.6806 -10.6806 -10.0435 -10.0435 2.3757 2.3757 2.9884 2.9884 3.3978 3.3978 3.7445 3.7445 4.6480 4.6480 5.0445 5.0445 11.9961 11.9961 14.6517 14.6517 15.6576 15.6576 17.3053 17.3053 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 0.4330 0.1386 ( 2360 PWs) bands (ev): -66.8027 -66.8027 -66.7982 -66.7982 -33.7612 -33.7612 -33.7461 -33.7461 -33.4825 -33.4825 -33.4709 -33.4709 -33.4635 -33.4635 -33.4437 -33.4437 -10.6250 -10.6250 -10.0707 -10.0707 2.1083 2.1083 3.0007 3.0007 3.4890 3.4890 3.6709 3.6709 4.9049 4.9049 4.9327 4.9327 12.0274 12.0274 14.2257 14.2257 15.7902 15.7902 17.5537 17.5537 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 0.4330 0.2772 ( 2347 PWs) bands (ev): -66.8017 -66.8017 -66.7991 -66.7991 -33.7590 -33.7590 -33.7502 -33.7502 -33.4844 -33.4844 -33.4760 -33.4760 -33.4558 -33.4558 -33.4442 -33.4442 -10.4808 -10.4808 -10.1578 -10.1578 1.8849 1.8849 2.4236 2.4236 3.7496 3.7496 4.2175 4.2175 4.5626 4.5626 5.0663 5.0663 12.2178 12.2178 13.4096 13.4096 16.3879 16.3879 17.8623 17.8623 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 0.4330-0.4157 ( 2366 PWs) bands (ev): -66.8004 -66.8004 -66.8004 -66.8004 -33.7551 -33.7551 -33.7551 -33.7551 -33.4819 -33.4819 -33.4819 -33.4819 -33.4484 -33.4484 -33.4484 -33.4484 -10.3050 -10.3050 -10.3050 -10.3050 1.9847 1.9847 1.9847 1.9847 4.1350 4.1350 4.1350 4.1350 4.7768 4.7768 4.7768 4.7768 12.6903 12.6903 12.6903 12.6903 17.2456 17.2456 17.2456 17.2456 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 = 0.0000-0.5774 0.0000 ( 2330 PWs) bands (ev): -66.8021 -66.8021 -66.7986 -66.7986 -33.7596 -33.7596 -33.7483 -33.7483 -33.4771 -33.4771 -33.4715 -33.4715 -33.4678 -33.4678 -33.4471 -33.4471 -10.5358 -10.5358 -10.1215 -10.1215 2.1377 2.1377 3.2987 3.2987 3.3310 3.3310 3.6564 3.6564 4.3358 4.3358 5.0651 5.0651 12.4931 12.4931 14.3357 14.3357 15.3359 15.3359 17.3339 17.3339 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 = 0.0000-0.5774 0.1386 ( 2330 PWs) bands (ev): -66.8018 -66.8018 -66.7988 -66.7988 -33.7594 -33.7594 -33.7496 -33.7496 -33.4817 -33.4817 -33.4731 -33.4731 -33.4627 -33.4627 -33.4458 -33.4458 -10.4926 -10.4926 -10.1319 -10.1319 1.9378 1.9378 3.0385 3.0385 3.4252 3.4252 3.6304 3.6304 4.7907 4.7907 4.9211 4.9211 12.5462 12.5462 13.7173 13.7173 15.8164 15.8164 17.6028 17.6028 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 = 0.0000-0.5774 0.2772 ( 2346 PWs) bands (ev): -66.8012 -66.8012 -66.7995 -66.7995 -33.7585 -33.7585 -33.7528 -33.7528 -33.4850 -33.4850 -33.4791 -33.4791 -33.4540 -33.4540 -33.4449 -33.4449 -10.3846 -10.3846 -10.1741 -10.1741 1.7322 1.7322 2.2931 2.2931 3.6969 3.6969 4.2419 4.2419 4.5519 4.5519 5.0443 5.0443 12.6596 12.6596 13.0819 13.0819 16.4235 16.4235 17.9815 17.9815 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 = 0.0000-0.5774-0.4157 ( 2356 PWs) bands (ev): -66.8003 -66.8003 -66.8003 -66.8003 -33.7562 -33.7562 -33.7562 -33.7562 -33.4839 -33.4839 -33.4839 -33.4839 -33.4475 -33.4475 -33.4475 -33.4475 -10.2627 -10.2627 -10.2627 -10.2627 1.8287 1.8287 1.8287 1.8287 4.1008 4.1008 4.1008 4.1008 4.7987 4.7987 4.7987 4.7987 12.7958 12.7958 12.7958 12.7958 17.1836 17.1836 17.1836 17.1836 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 = 0.1250 0.2165-0.0000 ( 2346 PWs) bands (ev): -66.8049 -66.8049 -66.7965 -66.7965 -33.7652 -33.7652 -33.7359 -33.7359 -33.4817 -33.4817 -33.4758 -33.4758 -33.4557 -33.4557 -33.4376 -33.4376 -10.9918 -10.9918 -9.9378 -9.9378 2.4135 2.4135 3.3028 3.3028 3.4650 3.4650 4.2160 4.2160 4.9025 4.9025 5.2290 5.2290 10.4472 10.4472 15.8946 15.8946 16.0865 16.0865 16.6904 16.6904 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 = 0.1250 0.2165 0.1386 ( 2342 PWs) bands (ev): -66.8043 -66.8043 -66.7970 -66.7970 -33.7636 -33.7636 -33.7381 -33.7381 -33.4826 -33.4826 -33.4710 -33.4710 -33.4586 -33.4586 -33.4390 -33.4390 -10.9148 -10.9148 -9.9993 -9.9993 2.3264 2.3264 3.2958 3.2958 3.7080 3.7080 3.9960 3.9960 4.7962 4.7962 5.2350 5.2350 10.6788 10.6788 14.9162 14.9162 16.3136 16.3136 17.3351 17.3351 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 = 0.1250 0.2165 0.2772 ( 2349 PWs) bands (ev): -66.8028 -66.8028 -66.7986 -66.7986 -33.7588 -33.7588 -33.7440 -33.7440 -33.4807 -33.4807 -33.4657 -33.4657 -33.4620 -33.4620 -33.4438 -33.4438 -10.7077 -10.7077 -10.1759 -10.1759 2.3100 2.3100 3.0111 3.0111 3.9096 3.9096 4.1962 4.1962 4.5190 4.5190 5.0748 5.0748 11.3275 11.3275 13.5483 13.5483 16.9151 16.9151 17.8860 17.8860 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 = 0.1250 0.2165-0.4157 ( 2340 PWs) bands (ev): -66.8007 -66.8007 -66.8007 -66.8007 -33.7520 -33.7520 -33.7512 -33.7512 -33.4769 -33.4769 -33.4715 -33.4715 -33.4543 -33.4543 -33.4497 -33.4497 -10.4343 -10.4343 -10.4341 -10.4341 2.5568 2.5568 2.5578 2.5578 4.1715 4.1715 4.1791 4.1791 4.6909 4.6909 4.6994 4.6994 12.3084 12.3084 12.3109 12.3109 17.6222 17.6222 17.6276 17.6276 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 = 0.1250 0.3608-0.0000 ( 2354 PWs) bands (ev): -66.8035 -66.8035 -66.7975 -66.7975 -33.7630 -33.7630 -33.7421 -33.7421 -33.4779 -33.4779 -33.4766 -33.4766 -33.4609 -33.4609 -33.4431 -33.4431 -10.7642 -10.7642 -10.0070 -10.0070 2.6254 2.6254 2.8223 2.8223 3.2958 3.2958 3.9567 3.9567 4.8198 4.8198 4.9292 4.9292 11.6616 11.6616 15.1376 15.1376 15.7657 15.7657 17.0168 17.0168 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 = 0.1250 0.3608 0.1386 ( 2351 PWs) bands (ev): -66.8031 -66.8031 -66.7979 -66.7979 -33.7620 -33.7620 -33.7439 -33.7439 -33.4830 -33.4830 -33.4694 -33.4694 -33.4635 -33.4635 -33.4426 -33.4426 -10.7022 -10.7022 -10.0436 -10.0436 2.3363 2.3363 2.7886 2.7886 3.6508 3.6508 3.7471 3.7471 4.7762 4.7762 5.0433 5.0433 11.7414 11.7414 14.7609 14.7609 15.6340 15.6340 17.4286 17.4286 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 = 0.1250 0.3608 0.2772 ( 2349 PWs) bands (ev): -66.8020 -66.8020 -66.7990 -66.7990 -33.7591 -33.7591 -33.7485 -33.7485 -33.4850 -33.4850 -33.4713 -33.4713 -33.4587 -33.4587 -33.4435 -33.4435 -10.5393 -10.5393 -10.1558 -10.1558 2.0903 2.0903 2.5094 2.5094 3.6090 3.6090 4.3588 4.3588 4.4084 4.4084 5.1444 5.1444 12.0560 12.0560 13.6592 13.6592 16.3170 16.3170 17.7976 17.7976 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 = 0.1250 0.3608-0.4157 ( 2346 PWs) bands (ev): -66.8005 -66.8005 -66.8005 -66.8005 -33.7553 -33.7553 -33.7532 -33.7532 -33.4847 -33.4847 -33.4747 -33.4747 -33.4536 -33.4536 -33.4456 -33.4456 -10.3352 -10.3352 -10.3346 -10.3346 2.1614 2.1614 2.1632 2.1632 3.9485 3.9485 3.9560 3.9560 4.8834 4.8834 4.8927 4.8927 12.6999 12.6999 12.7044 12.7044 17.2250 17.2250 17.2262 17.2262 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 = 0.1250 0.5052-0.0000 ( 2364 PWs) bands (ev): -66.8021 -66.8021 -66.7986 -66.7986 -33.7598 -33.7598 -33.7482 -33.7482 -33.4770 -33.4770 -33.4735 -33.4735 -33.4655 -33.4655 -33.4479 -33.4479 -10.5413 -10.5413 -10.1161 -10.1161 2.1959 2.1959 3.2762 3.2762 3.2933 3.2933 3.6984 3.6984 4.3677 4.3677 4.9448 4.9448 12.4803 12.4803 14.6924 14.6924 15.1443 15.1443 17.2705 17.2705 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 = 0.1250 0.5052 0.1386 ( 2346 PWs) bands (ev): -66.8018 -66.8018 -66.7988 -66.7988 -33.7596 -33.7596 -33.7494 -33.7494 -33.4829 -33.4829 -33.4713 -33.4713 -33.4631 -33.4631 -33.4462 -33.4462 -10.4975 -10.4975 -10.1274 -10.1274 2.0646 2.0646 2.9102 2.9102 3.2636 3.2636 3.8771 3.8771 4.7198 4.7198 4.8538 4.8538 12.5271 12.5271 14.1140 14.1140 15.5914 15.5914 17.5047 17.5047 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 = 0.1250 0.5052 0.2772 ( 2358 PWs) bands (ev): -66.8012 -66.8012 -66.7995 -66.7995 -33.7588 -33.7588 -33.7524 -33.7524 -33.4878 -33.4878 -33.4749 -33.4749 -33.4564 -33.4564 -33.4441 -33.4441 -10.3878 -10.3878 -10.1718 -10.1718 1.8693 1.8693 2.3360 2.3360 3.3540 3.3540 4.3157 4.3157 4.5069 4.5069 5.1224 5.1224 12.6794 12.6794 13.4598 13.4598 16.1858 16.1858 17.9213 17.9213 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 = 0.1250 0.5052-0.4157 ( 2348 PWs) bands (ev): -66.8003 -66.8003 -66.8003 -66.8003 -33.7576 -33.7576 -33.7546 -33.7546 -33.4894 -33.4894 -33.4768 -33.4768 -33.4531 -33.4531 -33.4435 -33.4435 -10.2637 -10.2637 -10.2629 -10.2629 1.9284 1.9284 1.9308 1.9308 3.7870 3.7870 3.7941 3.7941 4.9787 4.9787 4.9879 4.9879 12.9811 12.9811 12.9861 12.9861 16.9688 16.9688 16.9724 16.9724 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 = 0.2500 0.4330-0.0000 ( 2348 PWs) bands (ev): -66.8021 -66.8021 -66.7986 -66.7986 -33.7599 -33.7599 -33.7479 -33.7479 -33.4768 -33.4768 -33.4747 -33.4747 -33.4636 -33.4636 -33.4487 -33.4487 -10.5467 -10.5467 -10.1108 -10.1108 2.2645 2.2645 3.2158 3.2158 3.2600 3.2600 3.7858 3.7858 4.3988 4.3988 4.8056 4.8056 12.4750 12.4750 14.9764 14.9764 15.1310 15.1310 17.1420 17.1420 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 = 0.2500 0.4330 0.1386 ( 2363 PWs) bands (ev): -66.8019 -66.8019 -66.7988 -66.7988 -33.7598 -33.7598 -33.7492 -33.7492 -33.4838 -33.4838 -33.4695 -33.4695 -33.4638 -33.4638 -33.4466 -33.4466 -10.5024 -10.5024 -10.1229 -10.1229 2.3220 2.3220 2.5605 2.5605 3.3330 3.3330 3.9975 3.9975 4.6038 4.6038 4.8183 4.8183 12.5325 12.5325 14.6010 14.6010 15.3282 15.3282 17.3150 17.3150 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 = 0.2500 0.4330 0.2772 ( 2347 PWs) bands (ev): -66.8012 -66.8012 -66.7995 -66.7995 -33.7590 -33.7590 -33.7520 -33.7520 -33.4894 -33.4894 -33.4712 -33.4712 -33.4591 -33.4591 -33.4434 -33.4434 -10.3909 -10.3909 -10.1695 -10.1695 2.1311 2.1311 2.2610 2.2610 3.1251 3.1251 4.1001 4.1001 4.6744 4.6744 5.1578 5.1578 12.7465 12.7465 13.8707 13.8707 15.8936 15.8936 17.4035 17.4035 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 = 0.2500 0.4330-0.4157 ( 2362 PWs) bands (ev): -66.8003 -66.8003 -66.8003 -66.8003 -33.7582 -33.7582 -33.7540 -33.7540 -33.4915 -33.4915 -33.4726 -33.4726 -33.4568 -33.4568 -33.4422 -33.4422 -10.2645 -10.2645 -10.2633 -10.2633 2.0505 2.0505 2.0547 2.0547 3.5202 3.5202 3.5285 3.5285 5.0964 5.0964 5.1070 5.1070 13.1918 13.1918 13.1991 13.1991 16.6922 16.6922 16.6967 16.6967 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 = 0.2500 0.5774-0.0000 ( 2344 PWs) bands (ev): -66.8010 -66.8010 -66.7995 -66.7995 -33.7571 -33.7571 -33.7519 -33.7519 -33.4764 -33.4764 -33.4742 -33.4742 -33.4632 -33.4632 -33.4522 -33.4522 -10.3926 -10.3926 -10.2174 -10.2174 2.1117 2.1117 3.3358 3.3358 3.5709 3.5709 3.6122 3.6122 4.0568 4.0568 4.7547 4.7547 12.7508 12.7508 14.6557 14.6557 15.4355 15.4355 16.6257 16.6257 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 = 0.2500 0.5774 0.1386 ( 2350 PWs) bands (ev): -66.8009 -66.8009 -66.7996 -66.7996 -33.7576 -33.7576 -33.7525 -33.7525 -33.4842 -33.4842 -33.4705 -33.4705 -33.4620 -33.4620 -33.4490 -33.4490 -10.3637 -10.3637 -10.2112 -10.2112 2.1858 2.1858 2.8181 2.8181 2.9695 2.9695 4.2335 4.2335 4.5105 4.5105 4.6303 4.6303 12.8446 12.8446 14.4019 14.4019 15.6154 15.6154 16.7067 16.7067 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 = 0.2500 0.5774 0.2772 ( 2353 PWs) bands (ev): -66.8006 -66.8006 -66.7999 -66.7999 -33.7587 -33.7587 -33.7538 -33.7538 -33.4914 -33.4914 -33.4708 -33.4708 -33.4595 -33.4595 -33.4434 -33.4434 -10.2966 -10.2966 -10.2076 -10.2076 2.1107 2.1107 2.3489 2.3489 2.7957 2.7957 3.9625 3.9625 4.8509 4.8509 5.0989 5.0989 13.1054 13.1054 13.9418 13.9418 15.9373 15.9373 16.7160 16.7160 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 = 0.2500 0.5774-0.4157 ( 2356 PWs) bands (ev): -66.8003 -66.8003 -66.8003 -66.8003 -33.7593 -33.7593 -33.7543 -33.7543 -33.4940 -33.4940 -33.4714 -33.4714 -33.4585 -33.4585 -33.4410 -33.4410 -10.2350 -10.2350 -10.2335 -10.2335 2.0454 2.0454 2.0512 2.0512 3.3093 3.3093 3.3183 3.3183 5.1734 5.1734 5.1842 5.1842 13.4830 13.4830 13.4909 13.4909 16.3467 16.3467 16.3538 16.3538 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 7.7449 ev ! total energy = -318.74370253 Ry Harris-Foulkes estimate = -318.74370253 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.99738908 Ry hartree contribution = 113.92455353 Ry xc contribution = -50.52795814 Ry ewald contribution = -169.14290884 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file MgO.save init_run : 0.84s CPU 0.87s WALL ( 1 calls) electrons : 27.68s CPU 28.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.57s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.05s CPU 24.71s WALL ( 14 calls) sum_band : 3.46s CPU 3.52s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.04s WALL ( 15 calls) newd : 0.07s CPU 0.07s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1160 calls) cegterg : 23.64s CPU 24.16s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.16s WALL ( 560 calls) addusdens : 0.04s CPU 0.05s WALL ( 14 calls) Called by *egterg: h_psi : 14.84s CPU 15.28s WALL ( 2168 calls) s_psi : 0.24s CPU 0.27s WALL ( 2168 calls) g_psi : 0.05s CPU 0.03s WALL ( 1568 calls) cdiaghg : 7.40s CPU 7.45s WALL ( 2128 calls) cegterg:over : 0.59s CPU 0.55s WALL ( 1568 calls) cegterg:upda : 0.38s CPU 0.38s WALL ( 1568 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 560 calls) cdiaghg:chol : 0.42s CPU 0.39s WALL ( 2128 calls) cdiaghg:inve : 0.21s CPU 0.17s WALL ( 2128 calls) cdiaghg:para : 0.46s CPU 0.46s WALL ( 4256 calls) Called by h_psi: h_psi:vloc : 14.09s CPU 14.43s WALL ( 2168 calls) h_psi:vnl : 0.74s CPU 0.83s WALL ( 2168 calls) add_vuspsi : 0.28s CPU 0.33s WALL ( 2168 calls) General routines calbec : 0.62s CPU 0.68s WALL ( 2728 calls) fft : 0.10s CPU 0.09s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 15.81s CPU 16.22s WALL ( 268232 calls) interpolate : 0.06s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 6.29s CPU 6.28s WALL ( 268797 calls) PWSCF : 30.18s CPU 31.92s WALL This run was terminated on: 20:43:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=