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,
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.
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