<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>Dear all</DIV>
<DIV>during optimizing the a lattice in a zigzag nanotube there was a problem , the run for celldm(1) is done but for the upper cell dimensions it stops and the error is : wrong atomic cordinates. of cours in the output file of the former is written : davidson diagnolization with overlap . I don't know if it makes problem.</DIV>
<DIV>input:</DIV>
<DIV>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Courier New" size=2>&CONTROL<BR><SPAN style="mso-spacerun: yes"> </SPAN>calculation = 'scf' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'restart' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir = '/home/meisam/projhe/5-0/band/scratch/' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,<BR><SPAN style="mso-spacerun:
yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>prefix = 'cnt18-scf' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav = 4,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1) = 18,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3) = 0.447232826,<BR><SPAN style="mso-spacerun:
yes"> </SPAN>nat = 25,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp = 1,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 30 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.00000<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-vbc.UPF<BR>ATOMIC_POSITIONS angstrom<BR><SPAN style="mso-spacerun:
yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.958200000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>-1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.420000000<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun:
yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>-1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>-1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>-1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.584200000<SPAN style="mso-spacerun:
yes"> </SPAN>1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>-0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.958200000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>-1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>-0.710000000<BR><SPAN
style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>-1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.958200000<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>-1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>-1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.958200000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes">
</SPAN>1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>-1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun:
yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>-1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.958200000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>2.840000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>2.840000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>1.151000000<SPAN
style="mso-spacerun: yes"> </SPAN>2.840000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.584200000<SPAN style="mso-spacerun: yes"> </SPAN>-1.151000000<SPAN style="mso-spacerun: yes"> </SPAN>2.840000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.605100000<SPAN style="mso-spacerun: yes"> </SPAN>-1.862300000<SPAN style="mso-spacerun: yes"> </SPAN>2.840000000<BR>K_POINTS automatic<BR><SPAN style="mso-spacerun: yes"> </SPAN>1 1 14<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1</FONT><BR></P></DIV></div><br>
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