Dear all thank hande for your answer. 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. there is no overlap in xcrysden visualization.
----- Original Message ---- From: Hande Ustunel <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Sunday, December 9, 2007 7:13:45 PM Subject: Re: [Pw_forum] erro wrong attomic cordinates for 5-0 nanotub Dear Meisam, Your cell is still not periodic and there is still overlap between your atoms. I believe it would be OK if you just chopped off the atoms forming the leftmost ring of your nanotube. This would amount to just getting rid of the last five atoms while keeping everything the same. Please invest some time in visualizing your structure with xcrysden and paying attention to its error messages. Best of luck, Hande On Sun, 9 Dec 2007, meisam aghtar wrote: > Dear all > 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. > input: > &CONTROL > calculation = 'scf' , > restart_mode = 'restart' , > outdir = '/home/meisam/projhe/5-0/band/scratch/' , > pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' , > prefix = 'cnt18-scf' , > / > &SYSTEM > ibrav = 4, > celldm(1) = 18, > celldm(3) = 0.447232826, > nat = 25, > ntyp = 1, > ecutwfc = 30 , > / > &ELECTRONS > / > ATOMIC_SPECIES > C 12.00000 C.pz-vbc.UPF > ATOMIC_POSITIONS angstrom > C 1.958200000 0.000000000 -1.420000000 > C 0.605100000 1.862300000 -1.420000000 > C -1.584200000 1.151000000 -1.420000000 > > C -1.584200000 -1.151000000 -1.420000000 > C 0.605100000 -1.862300000 -1.420000000 > C 1.584200000 1.151000000 -0.710000000 > C -0.605100000 1.862300000 -0.710000000 > C -1.958200000 0.000000000 -0.710000000 > C -0.605100000 -1.862300000 -0.710000000 > C 1.584200000 -1.151000000 -0.710000000 > C 1.584200000 1.151000000 0.710000000 > C -0.605100000 1.862300000 0.710000000 > C -1.958200000 0.000000000 0.710000000 > C -0.605100000 -1.862300000 0.710000000 > C 1.584200000 -1.151000000 0.710000000 > C 1.958200000 0.000000000 1.420000000 > C 0.605100000 1.862300000 1.420000000 > C -1.584200000 1.151000000 1.420000000 > C -1.584200000 -1.151000000 1.420000000 > C 0.605100000 -1.862300000 1.420000000 > C 1.958200000 0.000000000 2.840000000 > C 0.605100000 1.862300000 2.840000000 > C -1.584200000 1.151000000 2.840000000 > C -1.584200000 -1.151000000 2.840000000 > C 0.605100000 -1.862300000 2.840000000 > K_POINTS automatic > 1 1 14 1 1 1 > > > > ____________________________________________________________________________________ > Be a better friend, newshound, and > know-it-all with Yahoo! Mobile. Try it now. > http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ > -- Hande Ustunel Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071210/6caf8364/attachment.htm
