Hi everyone, I have a question. When I put my atom positions unde .xyz file, and input into xcrysden, they will generate a round carbon nanotube . However, when I put the same atomic positions under scf.in file, and then input them into xcrysden, I got departed four parts like four quarters of a nanotube, all outwards. I feel very stange about this. Can anyone tell me is there anything wrong with the scf file? I want a round carbon nanotube because it is more vivid and instinctive. my input files are like this:
&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/mems/espresso-4.2/tmp/' , pseudo_dir = '/home/mems/espresso-4.2/pseudo/' , prefix = 'cnt' , / &SYSTEM ibrav = 6, celldm(1) = 21.764541128,celldm(3)=0.213765379 nat = 24, ntyp = 1, ecutwfc = 75 , / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , / ATOMIC_SPECIES C 12.01100 C.pz-vbc.UPF ATOMIC_POSITIONS angstrom C 4.085165 -0.000000 -1.231010 C 3.838021 1.399343 -1.231010 C 3.537856 2.042582 0.000000 C 2.624152 3.130877 0.000000 C 2.042582 3.537856 -1.231010 C 0.707144 4.023496 -1.231010 C 0.000000 4.085165 0.000000 C -1.399343 3.838021 0.000000 C -2.042582 3.537856 -1.231010 C -3.130877 2.624152 -1.231010 C -3.537856 2.042582 0.000000 C -4.023496 0.707144 0.000000 C -4.085165 0.000000 -1.231010 C -3.838021 -1.399343 -1.231010 C -3.537856 -2.042582 0.000000 C -2.624152 -3.130877 0.000000 C -2.042582 -3.537856 -1.231010 C -0.707144 -4.023496 -1.231010 C -0.000000 -4.085165 0.000000 C 1.399343 -3.838021 0.000000 C 2.042582 -3.537856 -1.231010 C 3.130877 -2.624152 -1.231010 C 3.537856 -2.042582 0.000000 C 4.023496 -0.707144 0.000000 K_POINTS automatic 4 4 4 1 1 1 and my .xyz file are like 24 (6,6) Nanotube -- TubeGen 3.3, J T Frey, University of Delaware C 4.085165 -0.000000 -1.231010 C 3.838021 1.399343 -1.231010 C 3.537856 2.042582 0.000000 C 2.624152 3.130877 0.000000 C 2.042582 3.537856 -1.231010 C 0.707144 4.023496 -1.231010 C 0.000000 4.085165 0.000000 C -1.399343 3.838021 0.000000 C -2.042582 3.537856 -1.231010 C -3.130877 2.624152 -1.231010 C -3.537856 2.042582 0.000000 C -4.023496 0.707144 0.000000 C -4.085165 0.000000 -1.231010 C -3.838021 -1.399343 -1.231010 C -3.537856 -2.042582 0.000000 C -2.624152 -3.130877 0.000000 C -2.042582 -3.537856 -1.231010 C -0.707144 -4.023496 -1.231010 C -0.000000 -4.085165 0.000000 C 1.399343 -3.838021 0.000000 C 2.042582 -3.537856 -1.231010 C 3.130877 -2.624152 -1.231010 C 3.537856 -2.042582 0.000000 C 4.023496 -0.707144 0.000000 ------- Chengyu Yang Graduate student Material Science and Engineering. U of Central Florida Chengyu.young at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100617/e94cbbef/attachment.htm