[Wien] Error in parallel LAPW2

[Peter Blaha]

Did you activate both lines (min... and run_lapw ...) ???
Why would one do this ?

Did the calculation for +10  crash in the first/second cycle, or much 
later ?

Presumable you still have the +10   struct file set as current struct 
file. Create a new start density using dstart and run again this case.
x dstart
run_lapw -I -fc 10.0 -p
run_lapw -NI -fc 1 -p -min # usually run_lapw -min is preferred over min

Then save it yourself with the proper filename.

Am 24.03.2021 um 13:12 schrieb Anupriya Nyayban:
> 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
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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