R2SCAN not implemented with UHF or incompatible with EOS?
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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 -
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 [...]
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