The ABINIT Users Mailing List ( CLOSED )

[mamikon Gulian <mamikon.armen.gulian@gmail.com>]

Dear Zahra,

I have never done a GW calculation, but if I am not mistaken you should  set istwfk to 1 in the second dataset to turn off time-reversal symmetry (see http://www.abinit.org/documentation/helpfiles/for-v5.7/input_variables/vardev.html#istwfk) unless it is necessary for the calculation...

MG

On Thu, Feb 4, 2010 at 5:57 PM, zahra hooshmand <z.hooshmand@gmail.com> wrote:

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