date:20160322

[Wien] Error in LAPWdm

2016-03-22 Thread mitra narimani

Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist : "
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12584.html;
to solve my problem but when I run spin-orbit interaction and I answer to
these questions:
Do you have a spinpolarize case?(y/N) yes
Do you want to use the new struct for SO calulations?(y/N) yes
according to above link, I have an Error in second sycle of my calulations:
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=0
'SELECT'  - E-bottom  -200.   E-top  -4.76080
please help and guide me about this problem.
Thank you very much
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Re: [Wien] error in calculation

2016-03-22 Thread Tomas Kana



Dear Bhat Tahir, 

The problem can be in your case.in1 file. 

Will you first try the suggested solutions at 

http://www.wien2k.at/reg_user/faq/qtlb.html 

HTH 

Tomas 




-- Původní zpráva --
Od: bhat tahir 
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 22. 3. 2016 12:34:21
Předmět: [Wien] error in calculation

"


dear sir, 
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom   1  L= 1  
 'SELECT' - E-bottom   -3.72923   E-top -200.0  

i want to know where to adjust this energy..


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tuwien.ac.at/index.html"
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[Wien] error in calculation

2016-03-22 Thread bhat tahir

dear sir,
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom   1  L= 1
 'SELECT' - E-bottom   -3.72923   E-top -200.0
i want to know where to adjust this energy..
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Re: [Wien] BSE

2016-03-22 Thread Yundi Quan

Thanks.

On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha
 wrote:
> 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
>>  wrote:
>>>
>>> I updatedwww.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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
>>> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>>
>>> --
>>>
>>> ___
>>> Wien mailing list
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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> ___
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
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Re: [Wien] BSE

2016-03-22 Thread 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
 wrote:

I updatedwww.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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--

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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] please help!

2016-03-22 Thread Nacir GUECHI

Hi Dear all.
 I did experimental research and simulation of solid materials: FeNi, FeNiCo, 
AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate  the structural , 
elastic, electronic and optical properties of some recently developed solid 
materials. i downlaoded the latest version of wien2k.  please coud i use it, is 
everyone can use the  2000th license of WIEN2k?
and how coud i find the 2000th license? 
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___
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Re: [Wien] Error during optimization of spinel compound CoFe2O4

2016-03-22 Thread Nacir GUECHI

Hi.I think this is due to the following factors:
- set  RMT reduction to -1% and mixing factor to 0.1
my greetings **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Mardi 22 mars 2016 8h47, GM RAI  a écrit :
 

 

Dear all we are facing the following trouble while optimization of spinel 
compound.

ERROR status in OPT_vol__-2.0
>   stop error

 LAPW1 END
 LAPW1 END
 LAPW0 END
PS: We have did this calculation for -5 0 5 as well but found the same error


Kindly guide to overcome this problem.

Best wishes

-- 
Dr. G. Murtaza


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Re: [Wien] BSE

2016-03-22 Thread Yundi Quan

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
 wrote:
> I updatedwww.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.
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
>
> ___
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Re: [Wien] BSE

2016-03-22 Thread Peter Blaha


I updatedwww.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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Error during optimization of spinel compound CoFe2O4

2016-03-22 Thread GM RAI

Dear all we are facing the following trouble while optimization of spinel
compound.

ERROR status in OPT_vol__-2.0
>   stop error

 LAPW1 END
 LAPW1 END
 LAPW0 END

PS: We have did this calculation for -5 0 5 as well but found the same error



Kindly guide to overcome this problem.

Best wishes

-- 
Dr. G. Murtaza
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[Wien] Error in LAPWdm

Re: [Wien] error in calculation

[Wien] error in calculation

Re: [Wien] BSE

Re: [Wien] BSE

[Wien] please help!

Re: [Wien] Error during optimization of spinel compound CoFe2O4

Re: [Wien] BSE

Re: [Wien] BSE

[Wien] Error during optimization of spinel compound CoFe2O4

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