[Wien] Error in parallel LAPW2

[Laurence Marks]

I took your file and initialized it, admittedly with a slightly different
mixer. I had no problems, so it is hard to guess what your problem is. You
need to look in *dayfile*, the output of the run (e.g. email if it was a
remote job) or similar. Also look in the relevant case.output* for
something wrong.

Several additional comments:

1) Based upon a quick BVS analysis, your unit cell should be
around  38.644993 17.954890 32.663086 (-17 relative to your +10). I think
using -10 to +10 is too large, and you should start with a more sensible
estimate such as the BVS.

2) The number of k-points should roughly scale as 1/Volume. If I assume
1000 for a small 4x4x4 Angstrom cell then for your cell it should be about
16.

3) Why do you only have P-1? Is this based upon some refinement with low
symmetry (that may be wrong) or what? I expect that the structure has
higher symmetry. I have seen (too) many people on this list recently using
P1 or P-1 cells, which are in most cases going to be wrong.

On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban <mamaniphy at gmail.com>
wrote:

> Dear Prof. Blaha,
>
> Previously, I have followed the steps as:
> deleted the case.struct file
> copied the struct file for +10 as case.struct
> x dstart
> run_lapw -I -fc 10.0 -p
> And, I have got the message as "forrtl: severe (67): input statement
> requires too much data, unit 10, file/case/./case.vector_1" at the first
> cycle.
>
> Now, I have created a new case directory and saved the +10.struct as
> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
> The same message could be seen at the beginning when ""run_lapw -p -fc
> 10.0" has been executed.
>
> Here, the struct file for +10 is attached below.
>
>
>
>
> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamaniphy at gmail.com>
> wrote:
>
>> Dear Prof. Blaha,
>>
>>
>> Thank you very much for the help!!
>>
>> First, I have activated both min and run_lapw in optimize.job to find the
>> energy of the relaxed one, and could realize the serious mistake now.
>>
>> Second, yes, the calculation crashes in the first cycle for +10.
>>
>> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the
>> following message at the first cycle:
>>  "forrtl: severe (67): input statement requires too much data, unit 10,
>> file/case/./case.vector_1".
>>
>> May I find the volume optimization with a smaller RKmax value to avoid
>> the large data error and later I can have scf with the optimized lattice
>> parameters. converged RKmax and Kmesh?
>>
>>
>>
>>
>> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban <mamaniphy at gmail.com>
>> wrote:
>>
>>> Dear experts and users,
>>>
>>> In addition to the above information, I want to mention that commands
>>> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
>>> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
>>> respectively.  The energy versus volume graph (fitted to Murnaghan equation
>>> of state) looks very different from the usual. I am not getting any idea
>>> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
>>> of change in volume. I need your valuable suggestions to proceed with the
>>> calculation.
>>>
>>>
>>>
>>>
>>> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban <mamaniphy at gmail.com>
>>> wrote:
>>>
>>>> Dear experts and users,
>>>>
>>>> I was calculating the volume optimization in parallel (with 8 cores) of
>>>> an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
>>>> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
>>>> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
>>>> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
>>>> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
>>>> which states "error in parallel lapw2". The scf calculations have been
>>>> completed for the volume changes of -10, -5, 0, 5%.
>>>>
>>>> Looking forward for your suggestion.
>>>> If you need any additional information please let me know.
>>>>
>>>> Thank you in advance.
>>>>
>>>> --
>>>> With regards
>>>> Anupriya Nyayban
>>>> Ph.D. Scholar
>>>> Department of Physics
>>>> NIT Silchar
>>>>
>>>
>>>
>>> --
>>> With regards
>>> Anupriya Nyayban
>>> Ph.D. Scholar
>>> Department of Physics
>>> NIT Silchar
>>>
>>
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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