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> 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> > 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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