Sir,
I have checked case.dmatup and case.dmatdn.case.dmatup is written
while case.dmatdn empty* also case.dmatdn_old is also empty as the
problem occured at the first iteration when we restarted the calculation
after a crash.however the calculation was restarted as that crash
x lapdwm -dn -c# I hope, these are just typos and you ran the
correct command. (lapwdm)
Again, you have to look into all files/messages created by such a step.
It is impossible that the dmatdn file is empty WITHOUT any informative
message.
Eventually, you do not have case.vectordn
Dear,
Soryy to trouble you. I have trouble in choosing proper RMT parameters
of Au38(SCH3) system. the structure of Au38(SCH3) has been attached. I hope
that you could help me with it. Thank you very much.
ps: I use the w2web to run init_lapw, and the default value of RMT is 2 for 4
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