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

[Peter Blaha]

I cannot fully reproduce your problems.

When calling "minimization" within w2web for a R-lattice case,
it is true that w2web reports

x pairhess not executed because of unsupported R-lattice !
x pairhess executed and .minrestart / bi.inM files generated !
Optionally edit file bi.inM

The first line simple comes because I forgot to comment it out,
but it has no other consequences. (It will be fixed in next release).
The second line mentioned that pairhess was executed; I did NOT get any error;
You can edit  case.inM   and it was created as expected. pairhess.error is empty.


Can you please send your struct file to my private email. I will test it.
Somehow it looks as if it is inconsistent with pairhess.


> 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 

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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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