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> 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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