<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 style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">Dear all </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">thank hande for your answer.</DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">the pw run for celldm(1)=17 is done of course with this message: davidson diagnolization with overlap in the output. but for the upper celldms the run stops. </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">there is no overlap in xcrysden visualization.<BR><BR></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: Hande Ustunel <hande@newton.physics.metu.edu.tr><BR>To: PWSCF Forum <pw_forum@pwscf.org><BR>Sent: Sunday, December 9, 2007 7:13:45 PM<BR>Subject: Re: [Pw_forum] erro wrong attomic cordinates for 5-0 nanotub<BR><BR>Dear Meisam,<BR><BR>Your cell is still not periodic and there is still overlap between your<BR>atoms. I believe it would be OK if you just chopped off the atoms forming<BR>the leftmost ring of your nanotube. This would amount to just getting rid<BR>of the last five atoms while keeping everything the same. Please invest<BR>some time in visualizing your structure with xcrysden and paying attention<BR>to its error messages.<BR><BR>Best of luck, <BR>Hande<BR><BR>On Sun, 9 Dec 2007, meisam aghtar wrote:<BR><BR>> Dear all<BR>> 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.<BR>> input:<BR>> &CONTROL<BR>> calculation = 'scf' ,<BR>> restart_mode = 'restart' ,<BR>> outdir = '/home/meisam/projhe/5-0/band/scratch/' ,<BR>> pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,<BR>> prefix = 'cnt18-scf' ,<BR>> /<BR>> &SYSTEM<BR>> ibrav =
4,<BR>> celldm(1) = 18,<BR>> celldm(3) = 0.447232826,<BR>> nat = 25,<BR>> ntyp = 1,<BR>> ecutwfc = 30 ,<BR>> /<BR>> &ELECTRONS<BR>> /<BR>> ATOMIC_SPECIES<BR>> C 12.00000 C.pz-vbc.UPF<BR>> ATOMIC_POSITIONS angstrom<BR>> C 1.958200000 0.000000000 -1.420000000<BR>> C 0.605100000 1.862300000 -1.420000000<BR>> C -1.584200000 1.151000000
-1.420000000 <BR>> C -1.584200000 -1.151000000 -1.420000000<BR>> C 0.605100000 -1.862300000 -1.420000000<BR>> C 1.584200000 1.151000000 -0.710000000<BR>> C -0.605100000 1.862300000 -0.710000000<BR>> C -1.958200000 0.000000000 -0.710000000<BR>> C -0.605100000 -1.862300000 -0.710000000<BR>> C 1.584200000 -1.151000000 -0.710000000<BR>> C 1.584200000 1.151000000 0.710000000<BR>> C
-0.605100000 1.862300000 0.710000000<BR>> C -1.958200000 0.000000000 0.710000000<BR>> C -0.605100000 -1.862300000 0.710000000<BR>> C 1.584200000 -1.151000000 0.710000000<BR>> C 1.958200000 0.000000000 1.420000000<BR>> C 0.605100000 1.862300000 1.420000000<BR>> C -1.584200000 1.151000000 1.420000000<BR>> C -1.584200000 -1.151000000 1.420000000<BR>> C 0.605100000 -1.862300000 1.420000000<BR>> C 1.958200000 0.000000000
2.840000000<BR>> C 0.605100000 1.862300000 2.840000000<BR>> C -1.584200000 1.151000000 2.840000000<BR>> C -1.584200000 -1.151000000 2.840000000<BR>> C 0.605100000 -1.862300000 2.840000000<BR>> K_POINTS automatic<BR>> 1 1 14 1 1 1<BR>> <BR>> <BR>> ____________________________________________________________________________________<BR>> Be a better friend, newshound, and <BR>> know-it-all with Yahoo! Mobile. Try it now. <A href="http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ" target=_blank>http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ</A> <BR>> <BR><BR>-- <BR>Hande Ustunel<BR>Department of Physics<BR>Office 439<BR>Middle East Technical
University<BR>Ankara 06531, Turkey<BR>Tel : +90 312 210 3264<BR><A href="http://www.physics.metu.edu.tr/~hande" target=_blank>http://www.physics.metu.edu.tr/~hande</A><BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR><A href="mailto:Pw_forum@pwscf.org" ymailto="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR></DIV>
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