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 <mamani...@gmail.com
<mailto:mamani...@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 <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
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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