[Wien] fhi-gap related question

[Wen Fong Goh]

Yea I also noticed that it only has problem with large file. I tried to recompile, but it doesn't work.

ERROR in task_nvf -- Fail to read vector file - 1
ERROR in task_nvf -- ÿÿÿÿ


I found a latest version of that, called gap2. This version also complains about the vector file, but the case.energy_GW is written correctly.


I have another question. For SOC case, there is a SOC flag for gap2_analy but not for gap2_gwnvf, so it couldn't generate the quasiparticle energy for case.energyso. So how do people deal with SOC case?

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Wednesday, August 9, 2017 4:59 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] fhi-gap related question

I don't know if this is the reason, but I accounted recently a similar
problem in other parts of the code:

If you are using ifort versions from 2016 or 2017, there is a documented
bug in reading large unformatted files. I helps (sometimes ?) if you
recompile using "-assume nobuffered_io".

Regards

On 08/08/2017 09:12 PM, Wen Fong Goh wrote:
> Hi, I'm using fhi-gap for the gw calculation. When using gap_gwnvf for
> the k-mesh interpolation, I got this error in case.outgw_nvf:
>
> ERROR in task_nvf -- Fail to read vector file - 1
>
>
> Examining the subroutine task_nvf, seems like case.vector doesn't have
> the right format. Since it is a binary file, it's hard to narrow down
> the error. Does anyone also experience this?
>
>
>           read(fin_v,iostat=info) kvec(1:3),kname,nwf,nbk,weight
>           if (info.ne.0) then
>             write(6,99) "Fail to read vector file - 1 "
>             stop
>           endif
>
>
>
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