[Pw_forum] Electron-phonon interaction ...
wierzbom at ts.infn.it
Tue Dec 19 13:42:31 CET 2006
On Tue, 19 Dec 2006, Amit Kumar wrote:
>> Dear Malgorzata,
> I have not recieved your reply yet.
> Have you checked your sample Mg-script???
> It's working fine for your celldm(3) = 3.21 but giving the error
> even for celldm(3) = 4.21. I'm confused. I think it's not
> expected. Right????
I have checked that it is working with celldm(3) = 8.12 which is
5*1.624 (1.624 is c/a ratio in Mg hexagonal).
> Waiting for your suggestions.
You need to change atomic positions in z-direction if you change
c/a (if "normally", with c/a=1.624 you have 0.25 and 0.75, then
for celldm(3)=5*hex, if you want 2 layer slab in the middle of
the cell, you put 0.25 --> 0.5-0.25/5=0.45 and
0.75 --> 0.5+0.25/5=0.55
Here are mine:
ibrav= 4, celldm(1) = 6.06, celldm(3)= 8.12,
Mg 24.3 Mg.pz-n-vbc.UPF
Mg 0.333333333 0.666666666 0.45
Mg 0.666666666 0.333333333 0.55
There is no error!
> It' s very nice to recieve your amiable reply.
>> I told you that the error was due to some other reason not due to
>> k-point grid I have used.
>> Yes!!!!!!!!!! I have found out the reason.
>> It's due to celldm(3) (= 16.0 ) I have used.
>> If I use small celldm(3) like you, then I'm also not getting any error.
>> But I'm little confused. To study 2D case properly, we should use a
>> large c/a ratio.
>> Right????????? Then why a big ratio showing some different error like
>> "can't remap k-point grid".
>> Thank you very much for your kind help.
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