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 <mamani...@gmail.com
<mailto:mamani...@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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