[Wien] (no subject)
sikandar azam
sikandar_hu at yahoo.com
Thu Jul 17 15:15:22 UTC 2014
Dear User
Please help me that how to solve this problem
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-10.0
LSTART ENDS
0.268u 0.024s 0:05.21 5.3% 0+0k 8+3528io 0pf+0w
ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
You have to change your atomic configuration in Case.inst
-----> continue with kgen or edit the Ca2Ga3MgN5.inst file and rerun lstart (c/e)
with best regards
sikander
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