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Definition of Orbitals in version 3.6
Date: 2011/11/12 02:31
Name: Hadi Arefi

Dear Prof. Ozaki and OpenMX users,

I have been doing geometry optimization using optimized orbitals with old version. I always defined the orbitals with this representation:
>> Si Si8.0-s32p32d1 Si_CA
But when I do it with new version I get this error:
>>Not enough data for PAO (/gpfs/sfihome/harefi/openmx3.6/DFT_DATA11//PAO/Si8.0.pao)
I used also the new representation scheme ( that in my case i used:
>> Si Si8.0-s3>2p3>2d1>1 Si_CA11
>> also Si Si8.0-s3>2p3>2d1 Si_CA11
but got another error:
>> Format error in Definition of Atomic Species
Any advise would be highly appreciated.

Kind Regards,


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Re: Definition of Orbitals in version 3.6 ( No.1 )
Date: 2011/11/14 17:19
Name: T.Ozaki


Please consult the input file, Methane_OO.dat, shown in the manual.



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