[Wien] warning k list has changed

sandeep arora sndp.arora at rediffmail.com
Thu Nov 2 02:47:42 CET 2017


Dear wien2k users
		i am performing optimization of hexagonal structure of GaN using 2DRoptimize package. on running the command 
min  -j "run_lapw -I -ec 0.0001 -fc 1.0 -cc 0.01" 
the following warning message
2D_V__0.0_COA__0.0.scf: :WARNING: K-list has changed
2D_V__0.0_COA__0.2.scf: :WARNING: K-list has changed
2D_V__0.0_COA__0.4.scf: :WARNING: K-list has changed
2D_V__4.0_COA__0.0.scf: :WARNING: K-list has changed
2D_V_-4.0_COA__0.0.scf: :WARNING: K-list has changed
2D_V__4.0_COA__0.2.scf: :WARNING: K-list has changed
2D_V_-4.0_COA__0.2.scf: :WARNING: K-list has changed
2D_V_-4.0_COA_-0.2.scf: :WARNING: K-list has changed
2D_V__4.0_COA__0.4.scf: :WARNING: K-list has changed
2D_V__4.0_COA__0.6.scf: :WARNING: K-list has changed
2D_V__8.0_COA__0.0.scf: :WARNING: K-list has changed
2D_V_-8.0_COA__0.0.scf: :WARNING: K-list has changed
2D_V__8.0_COA__0.2.scf: :WARNING: K-list has changed
2D_V_-8.0_COA_-0.2.scf: :WARNING: K-list has changed
2D_V__8.0_COA__0.4.scf: :WARNING: K-list has changed
2D_V__8.0_COA_-0.4.scf: :WARNING: K-list has changed
2D_V__8.0_COA__0.6.scf: :WARNING: K-list has changed
2D_V__8.0_COA__0.8.scf: :WARNING: K-list has changed
2D_V__8.0_COA__1.0.scf: :WARNING: K-list has changed
wzgantest1_1.scf: :WARNING: K-list has changed

i have read the discussion in the mailing list 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15351.html
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15361.html
 but didn't get the answer.
the initial structure file and 2Doptimize.job file is attached herewith.
please suggest some solution.


Sandeep Arora
PhD scholar
Ch Devi Lal University Sirsa (India)

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