Hello,
I am constructing a calculation which includes two atoms (respective POTCAR files "cat"ed together). I would like to know what this warning means and how to correct?
See below - Thank You
ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE |
| |
| One real space projector is optimized for |
| E = 414.57, eV but you are using a cutoff of |
| ENMAX= 320.00 eV ( QCUT= 4.85 a.u.) |
| This makes no sense reoptimize the projector |
| with the a.u. value given above |
Real space projector?
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fabella
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Real space projector?
Last edited by fabella on Mon Jan 09, 2006 10:03 pm, edited 1 time in total.
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Veronika
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Real space projector?
It means, that you use in your calculation an energy cutoff, which is actually lower than one cutoff default value of one atom which is given within the POTCAR file.
Thats why you get "This makes no sense reoptimize the projector."
Either you omit the specification of ENCUT in the INCAR file (which will automatically set the cutoff to the highest value within the POTCAR) or you give via ENCUT a value higher than 414.57 eV.
Thats why you get "This makes no sense reoptimize the projector."
Either you omit the specification of ENCUT in the INCAR file (which will automatically set the cutoff to the highest value within the POTCAR) or you give via ENCUT a value higher than 414.57 eV.
Last edited by Veronika on Tue Jan 10, 2006 7:44 am, edited 1 time in total.
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fabella
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Real space projector?
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Last edited by fabella on Tue Jan 10, 2006 5:15 pm, edited 1 time in total.