date:20161111

Re: [Wien] lapwso_mpi error

2016-11-11 Thread Peter Blaha

> I have repeated the calculation as you suggested. I have used current 
> work directory as SCRATCH but I got the same error. I don't see

> anything wrong with lapw1.

You have to send us detailed error messages.

It cannot be true that your SCRATCH is the working directory, when an 
error points to  /local/slurmtmp.287632/3Mn.vectordn_1


What is your error now ?

Do you see this missing file:
/local/slurmtmp.287632/3Mn.vectordn_1

When doingll *vector*
in the "correct" directory, what length do these files have ?

PS: There was a bugreport for non-square processor grids (20=4*5) and 
RLOs. Did you fix that ?

Eventually try 16 cores only.

Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:

/local/slurmtmp.287632/3Mn.vectordn_1


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Re: [Wien] lapwso_mpi error

2016-11-11 Thread Md. Fhokrul Islam

Hi Prof. Blaha,


I have repeated the calculation as you suggested. I have used current work 
directory

as SCRATCH but I got the same error. I don't see anything wrong with lapw1. The

vector and eigenvalues files are there for both up and dn spin and the length of

error files is non-zero only for lapwso.error. I didn't get also any error 
message

due to disk space  in the output error file.  So I am not sure what is causing 
the error.

Please let me know if I need to check anything else.


Thanks,

Fhokrul



From: Wien  on behalf of Peter Blaha 

Sent: Friday, November 11, 2016 6:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error

At first I would have guessed that you run out of memory (need more
cores for 300 atom cells). However, the error message points to the fact
that already lapw1 had a problem. Disk space ?? Or the scratch file
system was changed on your batch job 

Try to repeat it with lapw1/lapwso in the same batch job.

Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:
> Hi Prof. Blaha and Wien2k users,
>
>
> I am trying to run a spin-orbit calculation for an impurity problem
> with a  surface supercell
>
> containing 360 atoms. lapw1 worked fine but lapwso crashed with the
> following error message.
>
> Could you please let me know how to fix it.
>
>
>
> 1. case.dayfile:
>
>
>>   lapwso -up  -p -c   (00:53:15) running LAPWSO in parallel mode
> **  LAPWSO crashed!
> 1228.960u 24.221s 21:17.83 98.0%0+0k 7280+7712io 19pf+0w
> error: command
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c
> lapwso.def   failed
>
>>   stop error
>
>
> 2. lapwso.error:
>
>
> **  Error in Parallel LAPWSO
> **  Error in Parallel LAPWSO
>
>
> 3. output error file:
>
>
> forrtl: severe (24): end-of-file during read, unit 9, file
> /local/slurmtmp.287632/3Mn.vectordn_1
> Image  PCRoutineLine
>  Source
> lapwso_mpi 004634E3  Unknown   Unknown  Unknown
> lapwso_mpi 0047F3C4  Unknown   Unknown  Unknown
> lapwso_mpi 0042BA1F  kptin_ 56  kptin.F
> lapwso_mpi 00431566  MAIN__523  lapwso.F
> lapwso_mpi 0040B3EE  Unknown   Unknown  Unknown
> libc.so.6  2B4243E6BB15  Unknown   Unknown  Unknown
> lapwso_mpi 0040B2E9  Unknown   Unknown  Unknown
>
>
>
> Thanks,
> Fhokrul
>
>
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>

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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WIEN 2k
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of solids using density functional theory (DFT). It is based on the 
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Re: [Wien] Minimization before Volume Optimization ?

2016-11-11 Thread Abderrahmane Reggad

Thanks Mr pieper for the rich information .

So , I have to minimize the atomic positions of the new low symmetry
structure
with respect to internal forces, or energy.

Now the question is:

Is there any difference between using the internal forces or the energy ?
or it's the same ?
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Minimization before Volume Optimization ?

2016-11-11 Thread pieper

sgroup (or other scripts in the initialization) does'nt change the 
positions of the atoms, it changes the basis used to describe the 
positions. 'Optimization' is done with respect to internal forces, or 
energy, both unknown at that step.


Good luck

Martin Pieper

---
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Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 11.11.2016 14:43, schrieb Abderrahmane Reggad:

Now I want to know if a low symmetry structure (orthorhombic)
derived  from its high symmetry structure (hexagonal NiAs )has its
atomic positions optimized (because they are created with sgroup
program) or need to be optimized .

Best regards

--

Mr:
A.Reggad  

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret

Algerie


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Re: [Wien] Minimization before Volume Optimization ?

2016-11-11 Thread Abderrahmane Reggad

Now I want to know if a low symmetry structure (orthorhombic) derived  from
its high symmetry structure (hexagonal NiAs )has its atomic positions
optimized (because they are created with sgroup program) or need to be
optimized .

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Minimization before Volume Optimization ?

2016-11-11 Thread Abderrahmane Reggad

Thank your Gerhard and Dobysheva for your answers


* Do you think the ground state is the state with arbitrarily choosen positions
of the atoms ?

- No,of course bur I want to be sure

* When you make a calculation you take _a_model_ instead of an actual
sample. The choice of the model usually takes 80 % of the whole time
for solving the problem: which phenomena may be neglected, and which
should be necessarily taken into account.So, to answer your question
means to make the work.

- I am looking for this model or I will construct one throw your answers

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] lapwso_mpi error

Re: [Wien] lapwso_mpi error

Re: [Wien] Minimization before Volume Optimization ?

Re: [Wien] Minimization before Volume Optimization ?

Re: [Wien] Minimization before Volume Optimization ?

Re: [Wien] Minimization before Volume Optimization ?

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