The ABINIT Users Mailing List ( CLOSED )

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

Dear Lingzhu,

I will check this issue.

Can you tell me which abinit version  you are using?

Best
Tonatiuh
>
> Dear Tonatiuh,
>
> I very much appreciate your reply.
>
> I tried the testing file "tw90_1" in Tutorial directory of abinit with 2
> processors.
> The job crashed with message "error, invpwk_local is overwritten"
> and it did print out wannier90.eig, but not the ".mmn" and ".amn" files.
>
> I looked into the code and found the error came from the
> "calculate_indices" subroutine in "mlwfovlp.F90". It seems the
> number of k points is not correctly passed into this subroutine.
> To be more specific, abinit program assigns half of the total k
> points to each of the two processors while "calculate_indices"
> assumes the total number of k points and leads to array overflow.
>
> Any suggestions on how to avoid or fix it? Thanks!
>
> Lingzhu
>
>
> On Wed, 28 Oct 2009, Tonatiuh Rangel wrote:
>
>> Dear Lingzhu,
>>
>> The wannier90 interface with abinit is parallelized.
>>
>> Abinit can construct the input files you need
>> for Wannier90 (.amn, .eig and .mmn matrices)
>> in parallel.
>>
>> Then you need to run Wannier90 in standalone mode.
>> This has to be in serial since Wannier90 is not parallelized.
>>
>> Best
>> Tonatiuh
>>
>>
>>
>>> No, wannier90 can only be executed serially.
>>>
>>> Regards,
>>>
>>> On Wed, Oct 28, 2009 at 5:57 AM, kong <kongl@physics.rutgers.edu>
>>> wrote:
>>>
>>>>
>>>> Dear abinit users,
>>>>
>>>> I am trying to use wannier90 in abinit to construct localized orbitals
>>>> and
>>>> I
>>>> would like to
>>>> run the jobs in parallel. Is the wannier90 part parallelized? Thanks!
>>>>
>>>> Lingzhu
>>>>
>>>
>>>
>>>
>>> --
>>> Hai-Ping Lan
>>> Department of Electronics ,
>>> Peking University , Bejing, 100871
>>> lanhaiping@gmail.com, hplan@pku.edu.cn
>>>
>>
>>
>>
>