Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 11:54: 7 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 4 processors K-points division: npool = 4 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 Atomic positions and unit cell read from directory: ./diam.save/ file C_3.98148.UPF: wavefunction(s) 3d renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 121 4645 4645 893 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.642450 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: ../../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 C ( 1.00) 48 Sym. Ops., with inversion, found (24 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 ) ( 1 -1 0 ) ( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 ) ( -1 1 0 ) ( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 ) ( 0 -1 1 ) ( 0.2500000 ) ( -1 0 1 ) ( 0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) ( 1 0 -1 ) ( 0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 ) ( 0 1 -1 ) ( 0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 ) number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741 k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741 k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741 k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741 k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741 k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741 k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741 k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741 k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741 k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741 k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 589, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : ./diam.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.2 secs Computing kpt #: 2 total cpu time spent up to now is 0.2 secs Computing kpt #: 3 total cpu time spent up to now is 0.3 secs Computing kpt #: 4 total cpu time spent up to now is 0.3 secs Computing kpt #: 5 total cpu time spent up to now is 0.4 secs Computing kpt #: 6 total cpu time spent up to now is 0.4 secs Computing kpt #: 7 total cpu time spent up to now is 0.5 secs ethr = 1.26E-12, avg # of iterations = 10.6 total cpu time spent up to now is 0.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev): -7.9568 13.8908 13.8908 13.8908 occupation numbers 1.0000 0.8333 0.8333 0.8333 k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667-0.6667 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 1.0000-0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.6667 0.6667 0.6667 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 1.0000 0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 1.3333 0.0000 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333-0.3333 0.3333 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000 0.3333-0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.6667 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333 0.3333 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667-0.0000 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.3333 1.0000 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.6667 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 1.0000 0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667-0.6667 0.6667 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000-0.3333 0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.3333 0.0000 0.0000 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333-0.3333 1.0000 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667-0.0000 0.6667 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-1.0000 0.3333 0.3333 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 1.3333 ( 576 PWs) bands (ev): -3.7884 6.8173 8.3652 8.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333 1.0000 ( 572 PWs) bands (ev): -0.1726 2.9130 4.1184 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.6667 0.6667 0.6667 ( 589 PWs) bands (ev): -4.8215 4.3572 11.4856 11.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 the Fermi energy is 14.0096 ev Writing output data file diam.save init_run : 0.08s CPU 0.09s WALL ( 1 calls) electrons : 0.33s CPU 0.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.33s CPU 0.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 7 calls) cegterg : 0.23s CPU 0.23s WALL ( 7 calls) Called by sum_band: Called by *egterg: h_psi : 0.27s CPU 0.28s WALL ( 92 calls) g_psi : 0.00s CPU 0.00s WALL ( 78 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 85 calls) cegterg:over : 0.02s CPU 0.01s WALL ( 78 calls) cegterg:upda : 0.01s CPU 0.01s WALL ( 78 calls) cegterg:last : 0.01s CPU 0.00s WALL ( 28 calls) Called by h_psi: h_psi:vloc : 0.27s CPU 0.27s WALL ( 92 calls) h_psi:vnl : 0.00s CPU 0.01s WALL ( 92 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 92 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 92 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 0.27s CPU 0.25s WALL ( 882 calls) davcio : 0.00s CPU 0.00s WALL ( 14 calls) Parallel routines fft_scatter : 0.00s CPU 0.01s WALL ( 885 calls) PWSCF : 0.56s CPU 0.57s WALL This run was terminated on: 11:54: 8 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=