Dear Prof. Blaha, Previously, I have followed the steps as: deleted the case.struct file copied the struct file for +10 as case.struct x dstart run_lapw -I -fc 10.0 -p And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" at the first cycle.
Now, I have created a new case directory and saved the +10.struct as case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has been executed. Here, the struct file for +10 is attached below. On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamani...@gmail.com> wrote: > 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 > -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar
rbpbsni_10.struct
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