Skip to content
  • Home
  • Recent
Collapse
Brand Logo
CRYSTAL23
Latest v1.0.1
Tutorials Try the Demo Get a License
Tutorials Try the Demo Get a License Instagram
Aleksand75undefined

Aleksand75

@Aleksand75
MSSC2026 Summer School: Registration is now open!

14-18 Sep 2026, London (UK)

Early Bird fee available until 8 May

About
Posts
3
Topics
1
Groups
0
Followers
0
Following
0

Posts

Recent Best Controversial

  • Some a problem with the EOS calculation
    Aleksand75undefined Aleksand75

    Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.


  • Some a problem with the EOS calculation
    Aleksand75undefined Aleksand75

    Dear Giacomo,
    Thank you for your quick reply. I am attaching the output file:
    file.out


  • Some a problem with the EOS calculation
    Aleksand75undefined Aleksand75

    Hello, I'm trying to calculate the bulk modulus of elasticity for a solid. I'm entering the following part of text in a *d.12 file:
    ...
    EOS
    RANGE
    0.99 1.01 3
    PRANGE
    0 10 5
    END
    ....
    DFT
    PBE
    END
    TOLINTEG
    7 7 7 7 14
    TOLDEE
    9
    MAXCYCLE
    200
    SHRINK
    6 6
    FMIXING
    70
    PPAN

    The calculation results return an error:
    " ERROR **** SCF **** SG_IRR ALLOCATION ERROR: ALREADY ALLOCATED"

    Could you tell me what's wrong and what to do?
    Thank you.

  • Login

  • Don't have an account? Register

  • Login or register to search.
  • First post
    Last post
0
  • Home
  • Recent