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

[Laurence Marks]

I'll look at this tomorrow (unless Peter does it first). In the
interim, as a patch, copy the file .minpair from your WIEN2k_08.3 to
,minrestart as well as the case.inM -- you want both. This should
work, it is probably a minor scripting bug. (Let me know if it fails.)

2009/4/27 CLEMENTS, Richard <rcs at ansto.gov.au>:
> 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
>
> www.ansto.gov.au
>
>
>
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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.