Use "optimize" to generate a series of volumes from your case.struct file. It will also create a script called optimize.job which will sequentially calculate each new volume and then calculate the equation of state parameters. This is straightforward to do within w2web by following the steps. You will need to do a series for each of your magnetic states.
Greg 2012/1/26 ben abdallah houda <bhouda02 at yahoo.fr> > Dear Wien2k Users > > My question is *how to calculate total energy* of solid? because i want > to calculate the total energy difference between antiferromagnetic and > ferromagnetic state. > This total energy is it obtained from optimization of structure (total > energy as a function of te cell volume)? > If this is the case, how can i choose a serial of volumes? are there > arbitrary? > Can you please help me to solve this problem ? > > Thanks a lot. > > H.Ben Abdallah > PHD. Departement of physicis, Faculty of Science. > Tunis. TUNISIA > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120126/b5129a45/attachment.htm>
