[Wien] Fermi + Syntax error
Muhammad Sajjad
sajjadpu at gmail.com
Wed Apr 16 08:46:52 CEST 2014
Dear Sir P. Bala
Thank you for your suggestion. I am attaching here the case.scf1 (up &
down) files as I dont have much idea what to do. I have used Emax = 4.5 and
what maximum limit I can use for Emax? Other parameters I have used are
RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300.
Kind Regards
M. Sajjad
On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> Check the eigenvalues in case.scf1 if they are meaningful (enough states
> for the number of electrons). You may compare them to a successful
> calculation for another volume. Maybe you need to increase EMAX (case.in1),
> or simply your starting density for a large volume change is so bad that
> you cannot run with this density.
> Try x dstart and then rerun the job.
>
>
> On 04/16/2014 08:07 AM, Muhammad Sajjad wrote:
>
>> Thank you Sir Gavin Abo. Actually, I am using this version for long time
>> and working quite well. I dont think so that this version is creating
>> problem as it is performing right calculations for other alloys (even
>> from -30 to 15 % vol.change) as well as for the same alloy from -20 to
>> 20 % volume change. As Prof. P. Bala has suggested earlier to change k
>> mesh and Emax. I have done these two jobs but the problem persists.
>>
>>
>> On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo <gsabo at crimson.ua.edu
>> <mailto:gsabo at crimson.ua.edu>> wrote:
>>
>> Your LOWER and UPPER BOUND values are the same and SOS values are
>> 0. I have seen something similar before.
>>
>> One user was able to solve the problem by using the latest Wien2k
>> version and not an old buggy version
>> [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
>> at/msg09737.html].
>>
>> I think another user had to increase NUME in SRC_lapw1/param.inc
>> using siteconfig (siteconfig recommends that NUME =
>> sqrt(MEMORY/10)/10, so the computer should have enough random access
>> MEMORY to do so)
>> [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
>> ac.at/msg07933.html].
>>
>> A -25% volume change seems quite large, so maybe that could also
>> cause the problem. I would suggest you first try and make sure you
>> can successfully calculate some smaller volume change like -5%,
>> before you continue towards such a large change in volume.
>>
>>
>> On 4/15/2014 12:19 PM, Muhammad Sajjad wrote:
>>
>>> Dear Sir Gavin Abo
>>> Thank you for you kind response. I have checked these links. What
>>> I understood is to increase Emax value. Any other option please?
>>> The error file (uplapw2.error) has following message
>>> Error in LAPW2
>>> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>>> 'FERMI' - STOP IN EFI
>>> 'FERMI' - ENERGY OF LOWER BOUND : 0.94772
>>> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544
>>> 'FERMI' - ENERGY OF UPPER BOUND : 0.94772
>>> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432
>>> 'FERMI' - ADD 68.20313
>>> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
>>> 'FERMI' - NOS **************************************************
>>>
>>> Kind Regards
>>>
>>>
>>> On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <gsabo at crimson.ua.edu
>>> <mailto:gsabo at crimson.ua.edu>> wrote:
>>>
>>> There is usually a more detailed message for 'FERMI - Error'
>>> in one of the *lapw2.error files:
>>>
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
>>> ac.at/msg02361.html
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
>>> ac.at/msg08805.html
>>>
>>> You checked all error files in the case directory (cat
>>> *.error), and they were empty?
>>>
>>>
>>> On 4/15/2014 9:38 AM, Muhammad Sajjad wrote:
>>>
>>> Dear Wien2k Users
>>>
>>> Can you please pull me out of this error? Many times it is
>>> appearing while performing Optimization calculations. The
>>> wien2k version is 12 and installed on fedora 17 64 bit.
>>> Lattice constant I used is 4.397 and it is ternary alloy
>>> with 25 % doping of a TM. The error message is
>>>
>>> ERROR status in optrnew438_vol_-25.0
>>> > stop error
>>>
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> (standard_in) 1: syntax error
>>> FERMI - Error
>>> LAPW1 END
>>> LAPW1 END
>>> LAPW0 END
>>> in cycle 8 ETEST: .1255452000000000 CTEST: .0760248
>>> MIXER END
>>> CORE END
>>> True Regards
>>> M. Sajjad
>>>
>>>
>>
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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 WWW: http://info.tuwien.ac.at/
> theochem/
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