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I want to do a simple SCF calculation for an entropy stabilised oxide (a kind of high entropy alloy) using VASP (DFT code). The chemical formula is (CuCoMgNiZn)O (Rocksalt structure). I am considering 160 atoms from which 80 atoms will be of Oxygen and other 80 will be equally divided by the anions i.e., Cu=16, Co=16, Mg=16, Ni=16 and Zn=16. I am using the mcsqs code from ATAT (Alloy theoretic automated toolkit) as the structure needs to be random in nature. Then I am using the SQS generated structure (bestsqs.out) as an input in VASP. But the problem I am facing is even if I am using a very high number of cores, I am always getting the wall time error. I have tried to simplify the INCAR also. Still I am getting the same error. The INCAR file is attached here for your reference.

    ALGO = Fast
    EDIFF = 0.001
    EDIFFG = -0.05
    ENCUT = 400
    IBRION = 2
    ISIF = 2
    ICHARG = 2
    ISMEAR = -5
    ISPIN = 2
    MAGMOM = 80*0 16*0 16*0 8*3 8*-3 8*4 8*-4 16*0
    LREAL = A
    PREC = Accurate
    SIGMA = 0.01
    NELM = 60
    NSW = 0
    ISTART = 0
    LWAVE = .FALSE.
    LCHARG = .FALSE.

Is there any way to solve this kind of issue? I am also attaching the rndstr.in file that I have used to generate the SQS structure.

rndstr.in

    4.23 4.23 4.23 90 90 90
    0 0.5 0.5
    0.5 0 0.5
    0.5 0.5 0
    0 0 0 Mg=0.1,Ni=0.1,Cu=0.1,Co=0.1,Zn=0.1,O=0.5
    0.5 0.5 0.5 Mg=0.1,Ni=0.1,Cu=0.1,Co=0.1,Zn=0.1,O=0.5
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  • $\begingroup$ How many k-points are you using? If just one, have you considered the gamma version of VASP? Are you completing any ionic steps? $\endgroup$
    – Brandon Bocklund
    Feb 15, 2022 at 5:10
  • $\begingroup$ @Brandon Bocklund I have used 5 5 2 gamma centered mesh as KPOINTS. Actually I have tried with NSW as 100 or so but in that case it was not completing any ionic steps and that's why I changes the NSW here as 0. $\endgroup$
    – Niraja moharana
    Feb 15, 2022 at 7:15
  • 1
    $\begingroup$ @BrandonBocklund was Niraja's answer helpful towards getting you to answer the question? It would be nice to get this one answered! Niraja, have you figured this out over the last 6.5 months? Please update us! $\endgroup$
    – Nike Dattani
    Sep 2, 2022 at 21:50
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP addresses questions/suggestions from the comments. $\endgroup$
    – Tyberius ♦
    Nov 2, 2022 at 12:49

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