[Wien] Fermi + Syntax error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 16 08:50:51 CEST 2014
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
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--
P.Blaha
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Email: blaha at theochem.tuwien.ac.at WWW:
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