<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>hi</DIV>
<DIV>I had a problem during runing the pw input of (5,0) nanotube . the input and the error is in following. another problem is that I dont know wich parameters should be in a pw input for a nanotube.</DIV>
<DIV>&CONTROL</DIV>
<DIV> calculation = 'scf' ,</DIV>
<DIV> restart_mode = 'restart',</DIV>
<DIV> outdir = '/home/meisam/projhe/5-0/band/ scratch/'</DIV>
<DIV> pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/',</DIV>
<DIV> prefix = 'cnt-scf' ,</DIV>
<DIV> /</DIV>
<DIV> &SYSTEM</DIV>
<DIV> ibrav = 4,</DIV>
<DIV> celldm(1) = 19,</DIV>
<DIV> celldm(3) = 0.282460,</DIV>
<DIV> nat = 20,</DIV>
<DIV> ntyp = 1,</DIV>
<DIV> ecutwfc = 30,</DIV>
<DIV> /<BR> <BR>&ELECTRONS</DIV>
<DIV> /</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV> C 12.00000 C.pz-vbc.UPF</DIV>
<DIV>ATOMIC_POSITIONS alat</DIV>
<DIV> C 0.194660000 0.000000000 0.000000000<BR> <BR> C 0.157490000 0.114420000 0.070620000</DIV>
<DIV> C 0.060150000 0.185130000 0.000000000</DIV>
<DIV> C -0.060150000 0.185130000 0.070620000</DIV>
<DIV> C -0.157490000 0.114420000 0.000000000</DIV>
<DIV> C -0.194660000 0.000000000 0.070620000</DIV>
<DIV> C -0.157490000 -0.114420000 0.000000000</DIV>
<DIV> C -0.060150000 -0.185130000 0.070620000</DIV>
<DIV> C 0.060150000 -0.185130000 0.000000000</DIV>
<DIV> C 0.157490000 -0.114420000 0.070620000</DIV>
<DIV> C 0.157490000 0.114420000 0.211850000</DIV>
<DIV> C 0.060150000 0.185130000 0.282460000</DIV>
<DIV> C -0.060150000 0.185130000 0.211850000</DIV>
<DIV> C -0.157490000 0.114420000 0.282460000</DIV>
<DIV> C -0.194660000 0.000000000 0.211850000</DIV>
<DIV> C -0.157490000 -0.114420000 0.282460000</DIV>
<DIV> C -0.060150000 -0.185130000 0.211850000</DIV>
<DIV> C 0.060150000 -0.185130000 0.282460000</DIV>
<DIV> C 0.157490000 -0.114420000 0.211850000</DIV>
<DIV> C 0.194660000 0.000000000 0.282460000</DIV>
<DIV>K_POINTS automatic</DIV>
<DIV> 2 2 14 1 1 1</DIV>
<DIV> erro :<BR> Starting configuration read from file cnt-scf.save</DIV>
<DIV> Failed to open file <BR> cnt-scf.save</DIV>
<DIV> Using input configuration</DIV>
<DIV><BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> from setup : error # 1<BR> Wrong atomic coordinates</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> stopping ...</DIV></div><br>
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