[Wien] MBJLDA divergence charge

[MingWenmei]

Dear all,
I was doing the total energy calculation of (0001) surface of In2Se3 using MBJLDA potential.  Before I switched to MBJLDA everything went well with conventional LDA/GGA+SO, then once I started using MBJLDA on top of previous GGA charge density, the charge density started to diverge gradually(if mixing factor is small, the rate of diverging is slower, otherwise it diverges in 4-5 steps) .   I checked previous posts and only found one relevant issue. But in that post no solutions were posted.
for MBJLDA I used (1) PARTT as the mixing method;(2) copy bulk In2Se3.grr to be surface_In2Se3.grr.  also delete surface_In2Se3.in0_grr

in cycle 2    ETEST: 142.0756558000000000   CTEST: .0196913in cycle 3    ETEST: 141.9833076050000000   CTEST: .0362174in cycle 4    ETEST: .0176279650000000   CTEST: .0506755in cycle 5    ETEST: .0177818750000000   CTEST: .0632420in cycle 6    ETEST: .0183071000000000   CTEST: .0741105in cycle 7    ETEST: .0151042900000000   CTEST: .0833564in cycle 8    ETEST: .0095608800000000   CTEST: .0913016in cycle 9    ETEST: .0042669800000000   CTEST: .0980860in cycle 10    ETEST: .0008497450000000   CTEST: .1002863in cycle 11    ETEST: .0160637050000000   CTEST: .1565063in cycle 12    ETEST: .6735449650000000   CTEST: .1325724in cycle 13    ETEST: .3329214200000000   CTEST: 1.0285099 LAPW0 ENDSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - ErrorSELECT - Error
>   stop error
I really appreciate your help if you can give me some suggestions. Thanks
Wenmei

  		 	   		  
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