[Wien] Upgrade to WIEN2k_19.1_lapw2_error

[Gavin Abo]

It should be normal to have empty .error files.  When the program is 
running, it typically adds an ERROR text message to the file. The ERROR 
text message is then removed to make the file empty if the program 
completes successfully.  So if the .error files are non-empty with an 
ERROR message after the program stops running, then there are issues.

On 12/5/2019 2:25 PM, Ashwani Kumar wrote:
> From: Ashwani Kumar <ashwani.ism at gmail.com <mailto:ashwani.ism at gmail.com>>
> To: wien <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Cc:
> Bcc:
> Date: Fri, 6 Dec 2019 02:46:27 +0530
> Subject: Fwd: Upgrade to WIEN2k_19.1_lapw2_error
> No Dr. Marks, it's not oxalate. This one is HfO2 (Hafnia), 3 
> Non-equivalent atoms, monoclinic. Just to check wether everything is 
> right after installing w2k v19.1, hafnia structure executed for charge 
> n energy convergence (practiced lot in w2k v16).
> Thanks Dr. Gavin and Dr. Blaha for the patch. It worked. " 
> 'LAPW2'-can't open unit: 15 " error resolved. Reproduced TiC example 
> successfully however there are empty files of
> lapw1.error,
> lapw1_1.error,
> lapw1_2.error,
> lapw1_3.error,
> lapw1_4.error,
> lapw1_5.error,
> lapw1_6.error,
> lapw2.error,
> lapw2_1.error,
> lapw2_2.error,
> lapw2_3.error
> lapw2_4.error
> lapw2_5.error
> lapw2_6.error
> lcore.error
> mixer.error
> sumpara.error
> sxpec.error
> dstart.error
> irrep.error,
> sumpara,
> clmaddsub,
> keep on generating. Same empty files were generated also for Hafnia 
> case. SCF, job optimize converges successfully (no error message in 
> case.dayfile) but empty error files keep on generating.
> Please check if aliases, env variables, package libraries are 
> correctly linked.
>
> thanks,
> A. Kumar
>
>
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