[Wien] Fermi + Syntax error
Muhammad Sajjad
sajjadpu at gmail.com
Thu Apr 17 05:40:17 CEST 2014
Dear Pro. P. Bala
Thank you so much for your suggestions. I have finished the calculations
without any error.
Kind Regards
M. Sajjad
On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> Looks ok.
>
> Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004
>
> (Most likely, you can change this back after a couple of iterations).
>
>
> On 04/16/2014 08:46 AM, Muhammad Sajjad wrote:
>
>> 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 <mailto: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>
>> <mailto: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
>>
>> <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
>>
>> <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>
>> <mailto: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/msg02361.html>
>> http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__
>> ac.at/msg08805.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
>> <mailto:blaha at theochem.tuwien.ac.at> WWW:
>> http://info.tuwien.ac.at/__theochem/
>> <http://info.tuwien.ac.at/theochem/>
>> ------------------------------__----------------------------
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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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