[Wien] Why structural relaxation?

Dear All Why the structural relaxation is important and what will be its effect on the calculations. Thanks in advance. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] rkmax reduced

Hi, Typically, RKMAX is reduced when it exceeds the memory specification in the lapw1 parameter file. But when I specify RKMAX=7, it automatically reduces to 6.99 or even 6.95 without printing out any warning. I checked the scf file and it didn't say anything about why RKMAX is reduced. Is it

Re: [Wien] rkmax reduced

The code finds the largest k values that don't exceed what you specified (i.e. 7). The printed values is what it actually used, which is always slightly smaller. This is not an issue. On Mon, May 2, 2016 at 11:32 AM, Yundi Quan wrote: > Hi, > Typically, RKMAX is reduced

Re: [Wien] Why structural relaxation?

Sometimes the change of parameters do not affect the electronic structure results, for example in Fe I suppose that small changes in parameters will affect little, but there are other cases that these small changes have a large effect, for example; Po is cubic, well, Bi is almost cubic, with a

Re: [Wien] Why structural relaxation?

On the other hand the optimization of parameters can help you to discriminate or confirm a crystal structure, I was lucky enough to find that Li2O2 had two crystalline structures so I did a long optimization of them and found that one was correct and the other was not (now this calculation

[Wien] query related to spin state

Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c)

Re: [Wien] (no subject)

I don't see the case.struct attached and all the input/output of init_lapw up to dstart. So I can only guess that the error is likely caused by a problem with your case.struct [1-3]. [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html [2]