[Wien] BSE

[Peter Blaha]

Hard to say.

Please note: BSE is run only once (or a few times to check convergence), 
but no scf cycle and in particular no structure optimization. Thus TIME 
is usually not so much of a problem, but it is "quality" of computer.

A 16 atom cell for BSE needs probably huge memory and you may need at 
least 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a 
FAST infiniband for 3 days for a single run.

And: it does NOT run on 64 cores only (even not in 3 weeks)
      it does not run without fast network



On 03/22/2016 11:11 AM, Yundi Quan wrote:
> I have a unit cell with 16 atoms and I ran my jobs on a cluster which
> charges around 0.02 dollar per CPU hour. I guess it would be too
> expensive to do the BSE calculation.
>
>
>
> On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>> I updated    www.wien2k.at/reg_user
>>
>> For BSE the same conditions apply as for the NCM code.
>>
>> Please be aware, BSE requires even for the simplest systems a big cluster
>> with 64-512 cores and you really need to know how to install and run big mpi
>> parallel programs.
>> The documentation is quite incomplete and pits and pieces exists coming from
>> different users / times, so not all info may be up to date.
>>
>> Regards
>>
>> On 03/18/2016 08:32 AM, Yundi Quan wrote:
>>>
>>> How to download BSE code? I can't find it on the WIEN2k download page.
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>>
>> --
>>
>>                                        P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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