GGA tag
Posted: Tue Aug 21, 2007 9:33 am
Hello VASP users,
I tried to utilize GGA tag in my calculations and I got warnings using value GGA = RP with potpaw_PBE pseudopotentials:
---
You enforced a specific xc-type in the INCAR file,
a different type was found on the POTCAR file
---
But calculations proceeded. This warning does not appear in case of GGA = PE which is natural as LEXCH = PE in POTCAR. I hope this is just information warning. Moreover GGA = PE works even with potpaw_GGA pseudopotentials but with the same warning. I suspect that the results of calculations will be meaningless in the latter case.
For potpaw_GGA pseudopotentials GGA = 91 (VOSKOWN = 1) works perfectly. But GGA = PB, PW, and LM cause the same warning and error message for these pseudopotentials (potpaw_GGA):
---
internal ERROR GGAEALL: Wrong LEXCHG, scheme not implemented!
---
Calculations are failed to proceed. I tried to use other pseudopotentials (pot, pot_GGA, potpaw, potpaw_PBE) but I got the same error in case of GGA = PB, PW, and LM.
My question is which pseudopotentials should be used with GGA = PB, PW, and LM?
Many thanks in advance.
Perhaps this is physical question. Is there any opportunity to remove it from the bugs section...
<span class='smallblacktext'>[ Edited ]</span>
I tried to utilize GGA tag in my calculations and I got warnings using value GGA = RP with potpaw_PBE pseudopotentials:
---
You enforced a specific xc-type in the INCAR file,
a different type was found on the POTCAR file
---
But calculations proceeded. This warning does not appear in case of GGA = PE which is natural as LEXCH = PE in POTCAR. I hope this is just information warning. Moreover GGA = PE works even with potpaw_GGA pseudopotentials but with the same warning. I suspect that the results of calculations will be meaningless in the latter case.
For potpaw_GGA pseudopotentials GGA = 91 (VOSKOWN = 1) works perfectly. But GGA = PB, PW, and LM cause the same warning and error message for these pseudopotentials (potpaw_GGA):
---
internal ERROR GGAEALL: Wrong LEXCHG, scheme not implemented!
---
Calculations are failed to proceed. I tried to use other pseudopotentials (pot, pot_GGA, potpaw, potpaw_PBE) but I got the same error in case of GGA = PB, PW, and LM.
My question is which pseudopotentials should be used with GGA = PB, PW, and LM?
Many thanks in advance.
Perhaps this is physical question. Is there any opportunity to remove it from the bugs section...
<span class='smallblacktext'>[ Edited ]</span>