The ABINIT Users Mailing List ( CLOSED )

["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Dear Zahra,

After talking to Matteo Giantomassi, who is more involved in the
development of this part of the code, we come to some suggestions.


To create the kss file, you should use
kssform 3

For the screening calculation:
nsppol 2
gwpara 2
awtr 1


gwpara 2, means parallelization over bands,
this is more standard for GW calculations.

THis should work.
Best
Tonatiuh


> Dear Zahra,
>
> I see you are using parallelization over k-points
> and a spin polarized calculation.
>
> I have never done such kind of calculations, I always use
> nsppol=1 and parallelization over bands.
>
> I know GW works for spin polarized cases,
> but I do not know the details of this implementation.
>
> Does any one has ever made a GW calculation
> with spinors and k-points parallelization?
>
> I will ask the people here that implemented this part of the code and let
> you know.
>
> Best
> Tonatiuh
>
>
>> Dear Tonatiuh
>> attached is my input and job files.
>> Really need your help! so vital to me!
>> Regards
>> Zahra
>>
>> On Fri, Feb 5, 2010 at 1:58 PM, Tonatiuh Rangel <
>> Tonatiuh.Rangel@uclouvain.be> wrote:
>>
>>> Dear Zahra,
>>> Could you send us the input file for the SCR?
>>> I think this can help us to clarify your problem
>>>
>>> Best
>>> Tonatiuh
>>>
>>>
>>> > Dera All,
>>> > I strongly need your help! it is really emergency!
>>> > I am already running a GW parallel calculations, using for stages by
>>> > tgw2_1.in(up to 4), editting abinit samples to my desired ones. I
>>> > really need your help. I try to insert some input variables in my
>>> > input files and editting my job file by replacing abinip instead of
>>> > abinis. I define gwpara variable in SCR calculation stage and npkpt
>>> in
>>> > all input files,. the first stage is gone well, but at second one,
>>> > calculations stop and give some messages like this:"time reversal
>>> > symmetry is applies only when you use sequential version af abinit",
>>> > or when I try some other times like this:"some processes are killed
>>> by
>>> > mpirun"!
>>> > I dont know what is the problem and I dont know what can I do to run
>>> my
>>> > job.
>>> > So, did any one do GW parallel before or can guess what is the
>>> > problem? did any one know what are necessary input variables? what is
>>> > a sample input file to do GW calculations parallel on a cluster? what
>>> > should I do?
>>> > Please, it is really vital to me to do it before Tuesday, please
>>> reply
>>> > as soon as you can! I have to get it very soon!
>>> > waiting for all your responses,
>>> > Zahra
>>> >
>>> > --
>>> > Regards
>>> > Zahra Hooshmand
>>> >
>>> >
>>> >
>>> > --
>>> > Regards
>>> > Zahra Hooshmand
>>> >
>>>
>>>
>>>
>>
>>
>> --
>> Regards
>> Zahra Hooshmand
>>
>
>
>