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
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