[Wien] Error in nlvdw

[shamik chakrabarti]

Also...When I am running the simulation for simple case like Li, nlvdw
works fine. The error is showing for big structures as has been attached
in the earlier mail. Is it related to large IFFT parameter in case.in0 as
came by default for Li-Sn alloy.........

Looking forward to your reply eagerly.

with regards,

On Sun, 16 Feb 2020 at 12:37, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                          I was trying to simulate structural optimization
> of an Li-Sn alloy using nlvdw functional  *rev-vdW-DF2. *I have
> successfully used this functional for other simple structures like SnS2. However,
> I have encountered an error in the first cycle as "Error in NLVDW" this
> time. I have attached the struct file herewith this mail.
>
> Looking forward to hearing from you. However, if any other information is
> required, please let me know. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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