R2SCAN not implemented with UHF or incompatible with EOS?

job314

I am getting into a strange error where R2SCAN keyword is not recognized whereas I used it in similar systems many times. Theo only difference is this one UHF - is it not available in UHF?

  52 H   -2.071   7.445  -3.437
 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
 INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
 INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
 INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
 INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
 INFORMATION **** UHF **** SPIN POLARIZED SOLUTIONS ALLOWED

 *******************************************************************************
 NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
 NEW DEFAULT: DIIS ACCELERATOR ACTIVE
 USE KEYWORD NODIIS TO TURN IT OFF
 *******************************************************************************

 ERROR **** RDDFTP **** KEYWORD R2SCAN       NOT RECOGNIZED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ERR         TELAPSE        2.03 TCPU        0.00

input_r2scan.d12

GiacomoAmbrogio

Hi job314,

I tried to run your input (without the RESTART keyword), and it seems to work fine.
Can you double-check the file used for the restart? Or eventually, can you try run the code without RESTART?

Anyway, the proper way to perform a spin-polarized calculation in DFT is to use the SPIN keyword in the DFT block instead of UHF (but technically, both should work):

[...]
DFT
SPIN
R2SCAN
XLGRID
ENDdft
[...]

job314

Thank you very much, that worked (but not restart)