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Question about GGA+U
Date: 2009/04/05 12:53
Name: rocdawn   <rocdawn@gmail.com>

Right now I've used OpenMx for several weeks, and I know that OpenMx is able to calculate in LDA+U method. But what if I want to apply the GGA+U method? I tried to add in the input file the lines as the manual suggested in LDA+U, but error occured, showing :

Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates)

Then what should I do to apply GGA+U, or if it is the case that the current version of OpenMx is not capable of running GGA+U?

Thanks in advance...
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Re: Question about GGA+U ( No.1 )
Date: 2009/05/02 16:08
Name: JH Parq

The error has nothing to do with GGA + U.
Check your input file.
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Re: Question about GGA+U ( No.2 )
Date: 2011/08/23 15:10
Name: wsajad  <wsajad44@gmail.com>

IS IT POSSIBLE TO GENERATE PSEUDOPOTENTIALS BY LAD AND APPLY FOR THE CALCULATIONS USING SCF EIGENVALUE SOLVER AS GGA?
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