[Wien] Fwd: Lapw2_1.def ERROR

[Ashwani Kumar]

Lapw2 error file generated with message "Error in Lapw2" only. Other
*.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
Warnings are present in case.dayfile related to inaccurate EF (appeared 16
times in 22 iterations). 23rd iteration never completed. At cluster, it was
not running when i checked today, but w2k interface status showed running.
Neither JOB nor error output file created (surprise for me). Case.scf0,
case.scf1 files are shared through Google Drive.

https://drive.google.com/open?id=0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0
https://drive.google.com/open?id=0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj
https://drive.google.com/open?id=0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF
https://drive.google.com/open?id=0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV
https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44

thanks,
A. kumar

On Mon, Dec 2, 2019 at 2:43 PM Ashwani Kumar <ashwani.ism at gmail.com> wrote:

>  Hi,
>    i want to calculate EFG for a oxalate compound. During structure
> relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error
> file is attached with the mail.
> Calculation steps:
> 1. Charge and energy convergence -successfully terminated
> 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated
> 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.
> (using WIEN2K 16.1 version)
> parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too
> computationally expensive at more than 4 rkmax and despite trying very hard
> i could not make wien2k run parallel using mpi, only k-point
> parallelization is used at single node, 12 cores),  G-max:12, gmin: 6.7,
> :klist =100.
>
> Most of the threads on wien2k forum relates similar kind of error to
> inaccurate structure information (for which i m not convinced since cif
> file from CSSD used). Help me in understanding what went wrong.
>


>
> thanks,
> A. kumar
>
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