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

[Peter Blaha]

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
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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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