On 12/18/2015 08:27 AM, Adam Bakheet wrote:
> I am running a bandstructure calculations on doped Cax(PO4)y compound.
> After x spaghetti I got a distorted bandstructure plot. I checked the
> case.spaghetti_ene, and the last two columns of some bands appeared
> merged together.
> Please how can fix
Hi, try to recompile Wien2k with this additional option: -fp-model precise
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Dear Wien2k users,
I am using Wien2k code. I want to plot the density matrix and the DOS
(density of states) of all equivalent atoms (which are four in the case.struct
file) in the case.scf file simultaneously. Is there any way to plot these.
Please shed a light on this. I shall be
Dear Tran
I ran the calculations with “i 200” to increase the default iterations, but
I don’t know why my second calculation leads to different results! I ran it
again (with MSR1) and it gave me the same results of the first calculation
(with PRATT). Now, there are not any ambiguities for me. I
I don' fully understand you explanantions. Finally, are the results
with the two different case.in0_grr the same?
On Sat, 19 Dec 2015, shima pourrad wrote:
Dear Tran
I ran the calculations with “i 200” to increase the default iterations, but I
don’t know why my second calculation leads to
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