Dear PWSCF users, I I am doing calculation of LaMnO3. First I take the experimental lattice constant and atomic positions, and then run first vc-relax. After the system is relaxed. I use those lattice parameters and atomic position to do a relax calculation.
But after running the vc-relax calculation i got appreciable very less pressure(~ -0.69 kbar), but as soon as I run the relax calculation, I am getting pressure of about -152.0 kbar. I didnt understand the error. Please have a look at my files and suggest me. regards -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090813/830f52ea/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.vc-relax.in Type: application/octet-stream Size: 3809 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090813/830f52ea/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.vc-relax.out Type: application/octet-stream Size: 2323 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090813/830f52ea/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.relax.in Type: application/octet-stream Size: 4303 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090813/830f52ea/attachment-0002.obj