[Wien] in1new_klist
Yue Hai
haiyuechina at hotmail.com
Sun Dec 14 04:46:05 CET 2003
Dear Prof P.Blaha and wien2k users:
As has been discussed many times before, in order to use the energy
velues generated by the SCF instead of the default values in case.in1, we
can use the runsp_lapw in1new N.
According to Prof. Blahs, once do that,we should do it all the time!! (or
use -in1old) ,because of these energy values should be a good one for the
present case, but usually is inadequate for any other case. So I want to
know if the fellowing process is right?
1.first calculate the system with a crude k-point mesh:
runsp_lapw -in1new 4 -cc 0.001
2.Then save_lapw
3.x kgen (to produce large number of k point in IBZ)
4.Then use the large k-point mesh to contiue calculation the system:
runsp_lapw -in1new 4 -cc 0.0001
That is to say, if we change the k point in the SCF, how about the option
"-in1new"?
Regards
hai
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