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Hello:
I am running VASP 6.3.0 with vtst and vaspsol++ compiled with the Intel one API Base and HPC toolkits on 2*AMD 7702 128C-256G system. My calculation system is at constant potential with CO adsorbed on the surface of Cu111, but I ran into this problem before calculating with solvation and constant potential, so it shouldn't have anything to do with those two components

• POTCAR contains this elements PAW_PBE Cu 05Jan2001 PAW_PBE C 08Apr2002 and PAW_PBE O 08Apr2002

• KPOINTS was set to 2 2 1 corresponding to 15A Cu cell

• Some of the key INCAR parameters are shown below

 NCORE = 8 
 ENCUT = 400

 ALGO = Fast 

 EDIFF = 1E-4
 EDIFFG =-0.05 

and I get this error after 5 DAV calculation

 DAV:   5    -0.898271934088E+05   -0.86583E+05   -0.13688E+03 24800   0.300E+01BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:  1613.00000 new 1635.47232
    0.130E+02

Afterwards, the calculation was terminated because the charge was significantly changed and the corresponding solvation and constant potential parts were erroneous.

Regards,
xinze qi

Dear xinze qi,

In your INCAR file you specify ISPIN=2, but provide no information on the magnetic moment. It could be that VASP has problems keeping the magnetic configuration of the system. Could you try specifying MAGMOM in the INCAR and check if the problem persists?

Another point, you might also want to try running ALGO=Accurate in conjugation with the the MAGMOM flag.

Kind regards,
Pedro