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Messages - Haozhu Wang

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1
General Questions and Answers / Send an email after completion
« on: May 18, 2016, 20:30 »
Hello all,

Does anyone have an idea about letting ATK+VNL send an email when the job is done?

Best,
Haozhu

2
General Questions and Answers / Re: Spin-orbit Coupling in MoS2 Monolayer Structure
« on: April 29, 2016, 16:30 »
Hi Daniele! Thanks a lot! I've got the splitting.

3
General Questions and Answers / Spin-orbit Coupling in MoS2 Monolayer Structure
« on: April 28, 2016, 19:18 »
I'm now simulating MoS2 monolayer structure with DFT in ATK. The band gap at K point I get is 1.82 eV. However, I cannot get the conduction band splitting at K point. The method I'm using is DFT, LDA with PW functional for exchange correlation. I'm wondering what method should I use to get the spin-orbit coupling caused splitting? 


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