Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 7 2 865 303 56 Max 14 8 3 882 319 67 Sum 499 253 85 31507 11241 2139 bravais-lattice index = 14 lattice parameter (alat) = 4.6649 a.u. unit-cell volume = 314.8539 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 4.664921 celldm(2)= 1.000000 celldm(3)= 3.581341 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 3.581341 ) 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 0.279225 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 C 4.00 12.01070 C( 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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 ) ( 1.7906703 ) 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0930750), wk = 0.0046296 k( 3) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0962250 0.0930750), wk = 0.0277778 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1924501 0.0930750), wk = 0.0277778 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2886751 0.0930750), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3849002 0.0930750), wk = 0.0277778 k( 11) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4811252 0.0930750), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5773503 0.0930750), wk = 0.0138889 k( 15) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.1443376 0.0930750), wk = 0.0277778 k( 17) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.2405626 0.0930750), wk = 0.0555556 k( 19) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.3367877 0.0930750), wk = 0.0555556 k( 21) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.4330127 0.0930750), wk = 0.0555556 k( 23) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.5292377 0.0930750), wk = 0.0555556 k( 25) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886751 0.0930750), wk = 0.0277778 k( 27) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.3849002 0.0930750), wk = 0.0555556 k( 29) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.4811252 0.0930750), wk = 0.0555556 k( 31) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.5773503 0.0930750), wk = 0.0277778 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.4330127 0.0930750), wk = 0.0277778 k( 35) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.5292377 0.0930750), wk = 0.0555556 k( 37) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.5773503 0.0930750), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 15) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0277778 k( 17) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 19) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0555556 k( 21) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0555556 k( 23) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0555556 k( 25) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 27) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0277778 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0277778 k( 35) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 Dense grid: 31507 G-vectors FFT dimensions: ( 27, 27, 100) Smooth grid: 11241 G-vectors FFT dimensions: ( 20, 20, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 24) NL pseudopotentials 0.03 Mb ( 40, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 882) G-vector shells 0.00 Mb ( 417) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 80, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 15.99983, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 2.3 secs total energy = -49.64897564 Ry Harris-Foulkes estimate = -49.88556020 Ry estimated scf accuracy < 0.39717900 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.7 total cpu time spent up to now is 3.5 secs total energy = -49.71138515 Ry Harris-Foulkes estimate = -49.71189350 Ry estimated scf accuracy < 0.00514271 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 4.7 total cpu time spent up to now is 4.8 secs total energy = -49.71182521 Ry Harris-Foulkes estimate = -49.71177781 Ry estimated scf accuracy < 0.00035129 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 2.8 total cpu time spent up to now is 5.6 secs total energy = -49.71184250 Ry Harris-Foulkes estimate = -49.71184168 Ry estimated scf accuracy < 0.00000050 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6.6 secs total energy = -49.71184316 Ry Harris-Foulkes estimate = -49.71184312 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 7.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1427 PWs) bands (ev): -15.2149 -15.2149 -15.1905 -15.1905 -3.4958 -3.4958 -3.1180 -3.1180 1.2154 1.2154 1.2163 1.2163 1.2245 1.2245 1.2255 1.2255 7.2888 7.2888 10.2749 10.2749 12.5930 12.5932 12.5966 12.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0931 ( 1396 PWs) bands (ev): -15.2087 -15.2087 -15.1966 -15.1966 -3.4063 -3.4063 -3.2175 -3.2175 1.2161 1.2161 1.2164 1.2164 1.2252 1.2252 1.2256 1.2256 7.8128 7.8128 9.1690 9.1690 12.5943 12.5949 12.5961 12.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.0000 ( 1401 PWs) bands (ev): -15.0513 -15.0513 -15.0272 -15.0272 -3.2986 -3.2986 -2.9243 -2.9243 0.5712 0.5712 0.5726 0.5726 0.8829 0.8829 0.8842 0.8842 7.5037 7.5037 10.4765 10.4765 12.6407 12.6407 12.6707 12.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.0931 ( 1402 PWs) bands (ev): -15.0453 -15.0453 -15.0332 -15.0332 -3.2098 -3.2098 -3.0230 -3.0230 0.5716 0.5716 0.5724 0.5724 0.8832 0.8832 0.8838 0.8838 8.0252 8.0252 9.3752 9.3752 12.6606 12.6606 12.6686 12.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 1408 PWs) bands (ev): -14.5625 -14.5625 -14.5392 -14.5392 -2.7123 -2.7123 -2.3489 -2.3489 -1.0629 -1.0629 -1.0595 -1.0595 0.0926 0.0926 0.0938 0.0938 8.1488 8.1488 11.0698 11.0698 12.5663 12.5663 12.6227 12.6227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.0931 ( 1390 PWs) bands (ev): -14.5567 -14.5567 -14.5450 -14.5450 -2.6259 -2.6259 -2.4445 -2.4445 -1.0618 -1.0618 -1.0602 -1.0602 0.0930 0.0930 0.0938 0.0938 8.6620 8.6620 9.9891 9.9891 12.6030 12.6030 12.6189 12.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1386 PWs) bands (ev): -13.7540 -13.7540 -13.7322 -13.7322 -3.1562 -3.1562 -3.1506 -3.1506 -1.7548 -1.7548 -1.4116 -1.4116 -0.7852 -0.7852 -0.7835 -0.7835 9.2216 9.2216 11.3879 11.3879 11.5061 11.5061 12.2887 12.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0931 ( 1384 PWs) bands (ev): -13.7486 -13.7486 -13.7377 -13.7377 -3.1548 -3.1548 -3.1520 -3.1520 -1.6732 -1.6732 -1.5017 -1.5017 -0.7848 -0.7848 -0.7839 -0.7839 9.7119 9.7119 10.9141 10.9141 11.5146 11.5146 11.6354 11.6354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1396 PWs) bands (ev): -12.6382 -12.6382 -12.6185 -12.6185 -5.3547 -5.3547 -5.3462 -5.3462 -1.5177 -1.5177 -1.5155 -1.5155 -0.4746 -0.4746 -0.1655 -0.1655 9.1253 9.1253 9.2605 9.2605 10.7092 10.7092 11.9657 11.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0931 ( 1401 PWs) bands (ev): -12.6333 -12.6333 -12.6235 -12.6235 -5.3526 -5.3526 -5.3484 -5.3484 -1.5171 -1.5171 -1.5160 -1.5160 -0.4008 -0.4008 -0.2463 -0.2463 9.1497 9.1497 9.2180 9.2180 11.1991 11.1991 11.9415 11.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0000 ( 1408 PWs) bands (ev): -11.2463 -11.2463 -11.2293 -11.2293 -7.4496 -7.4496 -7.4383 -7.4383 -1.9899 -1.9899 -1.9877 -1.9877 0.9751 0.9751 1.2154 1.2154 6.9778 6.9778 7.1563 7.1563 11.7209 11.7209 11.7515 11.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.0931 ( 1400 PWs) bands (ev): -11.2420 -11.2420 -11.2335 -11.2335 -7.4467 -7.4467 -7.4411 -7.4411 -1.9893 -1.9893 -1.9881 -1.9881 1.0336 1.0336 1.1537 1.1537 7.0172 7.0172 7.1067 7.1067 11.7308 11.7309 11.7463 11.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1404 PWs) bands (ev): -9.9856 -9.9856 -9.9776 -9.9776 -8.9453 -8.9453 -8.9390 -8.9390 -2.1522 -2.1522 -2.1493 -2.1493 1.8781 1.8781 1.9873 1.9873 5.8949 5.8949 6.0606 6.0606 11.6405 11.6405 11.6778 11.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0931 ( 1400 PWs) bands (ev): -9.9835 -9.9835 -9.9796 -9.9796 -8.9438 -8.9438 -8.9406 -8.9406 -2.1515 -2.1515 -2.1501 -2.1501 1.9064 1.9064 1.9611 1.9611 5.9291 5.9291 6.0121 6.0121 11.6497 11.6497 11.6684 11.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.1443-0.0000 ( 1393 PWs) bands (ev): -14.7251 -14.7251 -14.7016 -14.7016 -2.9068 -2.9068 -2.5397 -2.5397 -0.4600 -0.4600 -0.4586 -0.4586 0.2083 0.2083 0.2092 0.2092 7.9341 7.9341 10.8759 10.8759 12.9107 12.9107 12.9734 12.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.1443 0.0931 ( 1392 PWs) bands (ev): -14.7192 -14.7192 -14.7074 -14.7074 -2.8195 -2.8195 -2.6363 -2.6363 -0.4597 -0.4597 -0.4589 -0.4589 0.2082 0.2082 0.2088 0.2088 8.4504 8.4504 9.7864 9.7864 12.9530 12.9530 12.9693 12.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 1393 PWs) bands (ev): -14.0765 -14.0765 -14.0541 -14.0541 -2.1664 -2.1664 -2.1626 -2.1626 -2.1337 -2.1337 -1.7820 -1.7820 -0.7877 -0.7877 -0.7855 -0.7855 8.7946 8.7946 11.6345 11.6345 12.3276 12.3276 12.4088 12.4088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2406 0.0931 ( 1388 PWs) bands (ev): -14.0709 -14.0709 -14.0597 -14.0597 -2.1654 -2.1654 -2.1635 -2.1635 -2.0501 -2.0501 -1.8745 -1.8745 -0.7870 -0.7870 -0.7859 -0.7859 9.2982 9.2982 10.5965 10.5965 12.3407 12.3407 12.3740 12.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.3368-0.0000 ( 1389 PWs) bands (ev): -13.1142 -13.1142 -13.0936 -13.0936 -4.2345 -4.2345 -4.2281 -4.2281 -1.6725 -1.6725 -1.6694 -1.6694 -1.0089 -1.0089 -0.6833 -0.6833 10.0792 10.0792 10.1584 10.1584 10.2491 10.2491 12.8178 12.8179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.3368 0.0931 ( 1395 PWs) bands (ev): -13.1091 -13.1091 -13.0988 -13.0988 -4.2330 -4.2330 -4.2298 -4.2298 -1.6717 -1.6717 -1.6702 -1.6702 -0.9313 -0.9313 -0.7687 -0.7687 10.1490 10.1490 10.2085 10.2085 10.6106 10.6106 11.8449 11.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.4330-0.0000 ( 1400 PWs) bands (ev): -11.8572 -11.8572 -11.8389 -11.8389 -6.3526 -6.3526 -6.3430 -6.3430 -2.3062 -2.3062 -2.3029 -2.3029 0.3876 0.3876 0.6671 0.6671 7.9334 7.9334 8.0812 8.0812 11.7652 11.7652 12.5430 12.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.4330 0.0931 ( 1396 PWs) bands (ev): -11.8527 -11.8527 -11.8435 -11.8435 -6.3500 -6.3500 -6.3453 -6.3453 -2.3055 -2.3055 -2.3039 -2.3039 0.4549 0.4549 0.5945 0.5945 7.9662 7.9662 8.0405 8.0405 12.1994 12.1994 12.5392 12.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.5292-0.0000 ( 1402 PWs) bands (ev): -10.3821 -10.3821 -10.3676 -10.3676 -8.2875 -8.2875 -8.2762 -8.2762 -2.6343 -2.6343 -2.6309 -2.6309 1.7423 1.7423 1.9142 1.9142 6.1690 6.1690 6.3303 6.3303 12.3724 12.3724 12.4159 12.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.5292 0.0931 ( 1399 PWs) bands (ev): -10.3784 -10.3784 -10.3712 -10.3712 -8.2847 -8.2847 -8.2790 -8.2790 -2.6334 -2.6334 -2.6318 -2.6318 1.7851 1.7851 1.8711 1.8711 6.2037 6.2037 6.2845 6.2845 12.3835 12.3835 12.4052 12.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1397 PWs) bands (ev): -13.2740 -13.2740 -13.2531 -13.2531 -3.4941 -3.4941 -3.4912 -3.4912 -2.1441 -2.1441 -2.1420 -2.1420 -1.1897 -1.1897 -0.8587 -0.8587 9.8683 9.8683 10.6166 10.6166 10.6775 10.6775 12.5818 12.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0931 ( 1394 PWs) bands (ev): -13.2688 -13.2688 -13.2583 -13.2583 -3.4933 -3.4933 -3.4918 -3.4918 -2.1436 -2.1436 -2.1425 -2.1425 -1.1107 -1.1107 -0.9455 -0.9455 10.3529 10.3529 10.6317 10.6317 10.6623 10.6623 11.5968 11.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1395 PWs) bands (ev): -12.1690 -12.1690 -12.1502 -12.1502 -5.2176 -5.2176 -5.2112 -5.2112 -3.1987 -3.1987 -3.1946 -3.1946 0.0754 0.0754 0.3723 0.3723 8.6647 8.6647 8.7532 8.7532 11.3584 11.3584 13.7681 13.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0931 ( 1399 PWs) bands (ev): -12.1643 -12.1643 -12.1550 -12.1550 -5.2161 -5.2161 -5.2129 -5.2129 -3.1977 -3.1977 -3.1957 -3.1957 0.1465 0.1465 0.2948 0.2948 8.6857 8.6857 8.7302 8.7302 11.8077 11.8077 12.9317 12.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1390 PWs) bands (ev): -10.7969 -10.7969 -10.7809 -10.7809 -7.1233 -7.1233 -7.1134 -7.1134 -3.7743 -3.7743 -3.7691 -3.7691 1.5267 1.5267 1.7608 1.7608 6.7442 6.7442 6.8690 6.8690 13.2354 13.2354 14.2431 14.2431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0931 ( 1396 PWs) bands (ev): -10.7929 -10.7929 -10.7850 -10.7850 -7.1208 -7.1208 -7.1158 -7.1158 -3.7730 -3.7730 -3.7705 -3.7705 1.5835 1.5835 1.7005 1.7005 6.7732 6.7732 6.8357 6.8357 13.6015 13.6015 14.2227 14.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1384 PWs) bands (ev): -9.5654 -9.5654 -9.5579 -9.5579 -8.5483 -8.5483 -8.5426 -8.5426 -3.9589 -3.9589 -3.9536 -3.9536 2.4758 2.4758 2.5827 2.5827 5.7004 5.7004 5.7932 5.7932 14.1484 14.1484 14.2397 14.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0931 ( 1399 PWs) bands (ev): -9.5635 -9.5635 -9.5598 -9.5598 -8.5469 -8.5469 -8.5441 -8.5441 -3.9578 -3.9578 -3.9551 -3.9551 2.5034 2.5034 2.5570 2.5570 5.7186 5.7186 5.7654 5.7654 14.1694 14.1694 14.2145 14.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1395 PWs) bands (ev): -10.9441 -10.9441 -10.9278 -10.9278 -6.2510 -6.2510 -6.2463 -6.2463 -4.6749 -4.6749 -4.6713 -4.6713 1.4343 1.4343 1.6875 1.6875 7.0575 7.0575 7.1419 7.1419 13.0307 13.0307 14.6126 14.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0931 ( 1399 PWs) bands (ev): -10.9401 -10.9401 -10.9320 -10.9320 -6.2498 -6.2498 -6.2474 -6.2474 -4.6740 -4.6740 -4.6722 -4.6722 1.4953 1.4953 1.6218 1.6218 7.0783 7.0783 7.1206 7.1206 13.3755 13.3755 14.1513 14.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5292-0.0000 ( 1390 PWs) bands (ev): -9.5261 -9.5261 -9.5132 -9.5132 -7.6681 -7.6681 -7.6599 -7.6599 -5.3821 -5.3821 -5.3758 -5.3758 2.8542 2.8542 3.0244 3.0244 5.5455 5.5455 5.6277 5.6277 15.0113 15.0113 15.0369 15.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5292 0.0931 ( 1394 PWs) bands (ev): -9.5229 -9.5229 -9.5165 -9.5165 -7.6660 -7.6660 -7.6619 -7.6619 -5.3805 -5.3805 -5.3774 -5.3774 2.8962 2.8962 2.9815 2.9815 5.5647 5.5647 5.6058 5.6058 14.8509 14.8509 14.9037 14.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1389 PWs) bands (ev): -8.3141 -8.3141 -8.3086 -8.3086 -8.3065 -8.3065 -8.3013 -8.3013 -6.2680 -6.2680 -6.2680 -6.2680 4.1928 4.1928 4.2903 4.2903 4.2903 4.2903 4.3909 4.3909 14.9478 14.9478 14.9478 14.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.5032 0.5032 0.5032 0.5032 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0931 ( 1401 PWs) bands (ev): -8.3110 -8.3110 -8.3086 -8.3086 -8.3066 -8.3066 -8.3045 -8.3045 -6.2680 -6.2680 -6.2680 -6.2680 4.2406 4.2406 4.2906 4.2906 4.2906 4.2906 4.3399 4.3399 14.7874 14.7874 14.7876 14.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9750 0.9750 0.4981 0.4981 0.4980 0.4980 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2905 ev ! total energy = -49.71184316 Ry Harris-Foulkes estimate = -49.71184317 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.20051376 Ry hartree contribution = 24.58204604 Ry xc contribution = -18.54187696 Ry ewald contribution = -19.55145549 Ry smearing contrib. (-TS) = -0.00004299 Ry convergence has been achieved in 6 iterations Writing output data file C.save init_run : 0.38s CPU 0.64s WALL ( 1 calls) electrons : 5.64s CPU 6.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.27s CPU 0.40s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.95s CPU 5.61s WALL ( 6 calls) sum_band : 0.64s CPU 0.65s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.02s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 494 calls) cegterg : 4.85s CPU 5.04s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 228 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 2.62s CPU 2.84s WALL ( 961 calls) s_psi : 0.07s CPU 0.06s WALL ( 961 calls) g_psi : 0.00s CPU 0.00s WALL ( 695 calls) cdiaghg : 2.03s CPU 2.00s WALL ( 923 calls) cegterg:over : 0.11s CPU 0.13s WALL ( 695 calls) cegterg:upda : 0.09s CPU 0.10s WALL ( 695 calls) cegterg:last : 0.06s CPU 0.04s WALL ( 228 calls) cdiaghg:chol : 0.12s CPU 0.11s WALL ( 923 calls) cdiaghg:inve : 0.04s CPU 0.02s WALL ( 923 calls) cdiaghg:para : 0.12s CPU 0.15s WALL ( 1846 calls) Called by h_psi: h_psi:vloc : 2.44s CPU 2.63s WALL ( 961 calls) h_psi:vnl : 0.16s CPU 0.20s WALL ( 961 calls) add_vuspsi : 0.06s CPU 0.08s WALL ( 961 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 1189 calls) fft : 0.03s CPU 0.03s WALL ( 201 calls) ffts : 0.00s CPU 0.00s WALL ( 52 calls) fftw : 2.73s CPU 2.95s WALL ( 74932 calls) interpolate : 0.00s CPU 0.01s WALL ( 52 calls) Parallel routines fft_scatter : 1.59s CPU 1.75s WALL ( 75185 calls) PWSCF : 6.92s CPU 9.84s WALL This run was terminated on: 17: 8: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=