Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error:
Error in LAPW1
'LOPW' - Plane waves exhausted
The possible reason for the this error is:
(1) Increase the RK max value
(2) see the precession for the atomic position which is sensitive for space
group 194. For example
0.33367 should be o.33366667
(3) change lo+apw.
possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and
for (2) I have carefully checked. But I am getting same error. For the
third I have not checked because I donot know how to do this. I am using
wien2k_12. I am attaching the structure file and *.rsp file.
final_cal_1.struct.tar.gz
Description: GNU Zip compressed data
final_cal_1.rsp.tar.gz
Description: GNU Zip compressed data
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