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Dear all,<div><br></div><div>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.</div><div><br></div><div><span style="font-size: 10pt; ">for MBJLDA </span>I used </div><div>(1) PARTT as the mixing method;</div><div>(2) copy bulk In2Se3.grr to be surface_In2Se3.grr. also delete surface_In2Se3.in0_grr</div><div><br></div><div><br></div><div>in cycle 2 ETEST: 142.0756558000000000 CTEST: .0196913</div><div>in cycle 3 ETEST: 141.9833076050000000 CTEST: .0362174</div><d!
iv>in cycle 4 ETEST: .0176279650000000 CTEST: .0506755</div><div>in cycle 5 ETEST: .0177818750000000 CTEST: .0632420</div><div>in cycle 6 ETEST: .0183071000000000 CTEST: .0741105</div><div>in cycle 7 ETEST: .0151042900000000 CTEST: .0833564</div><div>in cycle 8 ETEST: .0095608800000000 CTEST: .0913016</div><div>in cycle 9 ETEST: .0042669800000000 CTEST: .0980860</div><div>in cycle 10 ETEST: .0008497450000000 CTEST: .1002863</div><div>in cycle 11 ETEST: .0160637050000000 CTEST: .1565063</div><div>in cycle 12 ETEST: .6735449650000000 CTEST: .1325724</div><div>in cycle 13 ETEST: .3329214200000000 CTEST: 1.0285099</div><div><div> LAPW0 END</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELE!
CT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div
>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div>SELECT - Error</div><div><br></div><div>> stop error</div></div><div><br></div><div>I really appreciate your help if you can give me some suggestions. Thanks</div><div><br></div><div>Wenmei</div><div><br></div><div><br></div><div> </div> </div></body>
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