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Posted: **Wed Sep 02, 2020 8:25 am**

Dear VASP developers,

Q1. When running an RPA calculation (ALGO=ACFDTR), I saw the following format of OUTCAR. Is there a possible way to display these hided numbers in an RPA calculation?

Code: Select all

     ACFDT:  cpu time    0.0077: real time    0.0077
 q-point correlation energy      -0.192678      0.000000
 Hartree contr. to MP2      -943550.734483      0.000000
      cutoff energy     smooth cutoff   RPA   correlation   Hartree contr. to MP2
---------------------------------------------------------------------------------
            280.000           224.000****************************************
            266.667           213.333****************************************
            253.968           203.175****************************************
            241.875           193.500****************************************
            230.357           184.285****************************************
            219.387           175.510****************************************
            208.940           167.152****************************************
            198.991           159.193****************************************
  linear regression
  converged value                    ****************************************

Q2. Regarding the ALGO=ACFDTR parameter in Vaspwiki (wiki/index.php/ALGO), I also see in the same webpage, there is a parameter "ALGO=ACFTDR". Are "ACFDTR" and "ACFTDR" different or the same but just it is a typo?

Thanks for your help!
Best regards,
wzb

Posted: **Wed Sep 02, 2020 2:15 pm**

I suspect you have partial occupancies (metallic system) and you are using the zero-temperature formulation of the GW/RPA code.

Please upload your input files (INCAR, POTCAR, POSCAR, KPOINTS) and OUTCAR files in form of a zip file, so that the VASP community can help you.

Posted: **Wed Sep 02, 2020 9:10 pm**

Dear developer,

Attached is the zipped calc file. (UNANSWERED QUESTION - file removed)

Thanks for your help!

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how to display hided numbers in OUTCAR of RPA calc

how to display hided numbers in OUTCAR of RPA calc

Re: how to display hided numbers in OUTCAR of RPA calc

Re: how to display hided numbers in OUTCAR of RPA calc