Hi I am trying to run the calculation for interaction of benzotriazole molecule with Al slab. On Xcrysden the structure looks fine, but I am getting the error 1&3 overlap when I am running the calculation on parallel system. It runs fine on my friends machine (serial). Any suggestions.
best wishes amitha Dr.B.E.Amitha Rani Principal Scientist 9481025441 080-25086473 -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Bulk-Al_slabxz2x2benzo.in Url: http://pwscf.org/pipermail/pw_forum/attachments/20141007/ed9e0f79/attachment.pl -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Bulk-Al_slabyz2x2benzo.in Url: http://pwscf.org/pipermail/pw_forum/attachments/20141007/ed9e0f79/attachment-0001.pl -------------- next part -------------- A non-text attachment was scrubbed... Name: Bulk-Al_slabyz2x2benzon.out Type: text/x-pascal Size: 31604 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20141007/ed9e0f79/attachment.bin -------------- next part -------------- A non-text attachment was scrubbed... Name: Bulk-Al_slabxz2x2benzoNEW.out Type: text/x-pascal Size: 16303 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20141007/ed9e0f79/attachment-0001.bin
