[Wien] Error in parallel LAPW2

[Peter Blaha]

I don't know what you have done.
My suggestion:

Create a new directory, copy the +10 structfile into this directory (and 
rename it to dirname.struct)
init -b -numk ....
run -p -fc 10

If this does not work, post this struct file.

Am 25.03.2021 um 08:04 schrieb Anupriya Nyayban:
> 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 
> <mailto: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
>     <mailto: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
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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