[Wien] Fwd: Lapw2_1.def ERROR

[Laurence Marks]

You provide everything except the most relevant file -- case.struct

Comments:
1) With a largish unit cell like this you only need 1 k-point for
optimization
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF
file, which I suspect contained partial occupancies.
3) It appears that your cell contains Hf/K/C/O. You probably should have
RMTs for C and O near to 1.0, which means that you need an RKMAX of about 5
for a decent calculation.
4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal then
you should update. If you "acquired" 16.1 from somewhere then I doubt that
anyone should help you.

On Mon, Dec 2, 2019 at 1:34 PM Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> 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://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=AeMCkwZGNexb08xpHj7zM7NRCbKSV7ATemz0O3uxV2w&e=>
>
> https://drive.google.com/open?id=0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=_B4fLmMdMehxHN7UBnn8vY3OP4KkiS1-tRVh39oVKr4&e=>
>
> https://drive.google.com/open?id=0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=NXK6l9ZFF8E7wEy0G4e3IvtBPNej89sTabwQl-KJ8VE&e=>
>
> https://drive.google.com/open?id=0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=bCJ8BSpJ50UJ00L2vJeFwu2aY7rXyVZhjJ0WSjpR9VQ&e=>
>
> https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=w-_oOQq0NtMH5MrnMhndSuBgRKUCQdzFxtErYOKneZ8&e=>
>
> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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