<div class="gmail_quote"><div><div class="h5"><div class="gmail_quote"><div class="gmail_quote"><div><div></div><div><br>Hi everyone,<br> 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 <a href="http://scf.in" target="_blank">scf.in</a> 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.<br>
my input files are like this:<br><br> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/mems/espresso-4.2/tmp/' ,<br>
pseudo_dir = '/home/mems/espresso-4.2/pseudo/' ,<br> prefix = 'cnt' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 21.764541128,celldm(3)=0.213765379<br>
nat = 24,<br> ntyp = 1,<br> ecutwfc = 75 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br>
/<br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF <br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br>
C 2.624152 3.130877 0.000000<br> C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br>
C -2.042582 3.537856 -1.231010<br> C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br>
C -3.838021 -1.399343 -1.231010<br> C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br>
C -0.000000 -4.085165 0.000000<br> C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br>
C 4.023496 -0.707144 0.000000<br><br>K_POINTS automatic <br> 4 4 4 1 1 1 <br><br>and my .xyz file are like <br>24<br>(6,6) Nanotube -- TubeGen 3.3, J T Frey, University of Delaware<br> C 4.085165 -0.000000 -1.231010<br>
C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br> C 2.624152 3.130877 0.000000<br> C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br>
C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br> C -2.042582 3.537856 -1.231010<br> C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br>
C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br> C -3.838021 -1.399343 -1.231010<br> C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br>
C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br> C -0.000000 -4.085165 0.000000<br> C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br>
C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br> C 4.023496 -0.707144 0.000000<br><br></div></div>-------<br>Chengyu Yang<br>Graduate student<br>Material Science and Engineering.<br>
U of Central Florida<br><br><a href="mailto:Chengyu.young@gmail.com" target="_blank">Chengyu.young@gmail.com</a> <br>
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