[Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]

[Laurence Marks]

A general clarification about this bug. If pairhess was used for F
cell you do not need to re-run minimizations etc, they should have
worked fine (assuming that the forces became small). What is does mean
is that pairhess was not as efficient as it should have been, so the
minimizations might have taken more cycles than they should have.

On Wed, Apr 29, 2009 at 3:01 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> I do not quite understand why this problem appears only in version 09.1 and
> not in 08.3; but I found the problem (which should also be present in earlier
> versions):
>
> Please edit $WIENROOT/SRC_pairhess/params.inc   and replace the line:
>
>        parameter (nsymm=48)
> by
>        parameter (nsymm=48*4)
>
> Recompile  (make; cp pairhess ..). This fixes the problem.
>
>
> CLEMENTS, Richard schrieb:
>> Dear Wien users,
>>
>>
>>
>> Subject: Irregularities in pairhess between WIEN2k_09.1 and WIEN2k_08.3
>>
>>
>>
>> We are running WIEN2k_09.1 and v.08.3 across three different machines
>> for the cubic pyrochlore system Ln(2)Zr(2)O(7), SG 227.
>>
>>
>>
>> When attempting to minimise the O1 U parameter (which has a force .gt.
>> 5mRy/Bohr after convergence and volume optimisation) in w2web’s ‘mini’
>> function in WIEN2k_09.1, pairhess returns the error “x pairhess not
>> executed because of unsupported R-lattice ! x pairhess executed and
>> .minrestart / Nd2Zr2O7_K800.inM files generated !”. The case.inM file
>> resulting from this process is empty. The file pairhess.error only says
>> “ERROR IN PAIRHESS”. This error has been replicated on two separate
>> installs of v9.1. One install is coarse grain parallelised, compiled
>> with Portland on Sun x2200 compute notes (dual quad-core AMD Opteron
>> Barcelona) using ACML BLAS, on a 64-bit linux OS. The second v9.1
>> install is serialised on an ASUS eeePC 900 running an Intel Celeron M
>> 900, using Intel Fortran Compiler 10.1.018 and Intel MKL 10.0.4.023 and
>> 32-bit Ubuntu linux 8.04.
>>
>>
>>
>> When the same procedure is attempted (with the same input files) in
>> WIEN2k_08.3, pairhess executes successfully and generates a valid
>> case.inM file, and position optimisation of the O1 U parameter proceeds
>> until fc is achieved. When the actual case files which minimised
>> successfully in 8.3 are copied over to 9.1, pairhess fails to run.
>> Version 8.3 is installed on a 2 x dual core Intel Xeon server running
>> 64-bit Red Hat Enterprise Linux AS release 4 (Nahant Update 7) and
>> compiled with Intel Fortran 9 and MKL 8.
>>
>> About the case:
>>
>> The system is being run with 800 k-points (shifted), rkmax = 7 and GGA
>> with -6.0 Ry energy difference. Multisecant mixing is used with a mixing
>> factor of 0.05 and the system is not run as spin-polarised. RMTs are
>> generated automatically as -8%.
>>
>>
>>
>> We are unsure as to why pairhess will run in v8.3 but not v9.1 with the
>> same input files, and haven’t been able to find anything in the mailing
>> list or manual as yet. We would like to be able to run ‘mini’ on this
>> case in v9.1. Any help or comments about the matter would be gratefully
>> received.
>>
>>
>>
>>
>>
>> Regards,
>>
>> **Richard Clements**
>>
>> Bragg Institute
>>
>> Building 82, Australian Nuclear Science and Technology Organisation
>>
>> PMB 1, Menai NSW 2234
>>
>> T 02 9717 7233
>>
>> F 9717 3606
>>
>> M 0418 644 110
>>
>> E _richard.clements_ at ansto.gov.au
>> <mailto:richard.clements at richard.clementsansto.gov.au>
>>
>> www.ansto.gov.au <http://www.ansto.gov.au/>
>>
>>
>>
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.