[DFTB-Plus-User] Spin constants for 3-ob-3-1 parameter set

[Kandes, Martin]

Kewei,

Thanks for the suggestion. I haven't used dftb myself from conda or mamba before. Only compiled from source in the past. But I do think I've seen some users who've used dftb via conda before. Anyhow, I haven't had much time to sort out the issue in the Spack build. I'm working on a new (mostly) 32-bit based software stack right now. Maybe that will magically solve the problem. I ended up running into quite a few issues attempting to build a (mostly) 64-bit stack, some packages you simply can't get them to work yet. Legacy code problems, which I understand.

Marty Kandes
SDSC HPC User Services Group
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Kewei Zhao <kewei_zhao at outlook.com>
Sent: Thursday, September 8, 2022 3:35 PM
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Spin constants for 3-ob-3-1 parameter set

Hi Marty,

The mamba installation method (as shown on the DFTB GitHub: https://github.com/dftbplus/dftbplus<https://urldefense.com/v3/__https://github.com/dftbplus/dftbplus__;!!Mih3wA!EvSlhgZHp4swRqJKTMvr0dQrPbjd49gMYtP-CwqxXIJ_2SS_pgFBQHFLJYgkNACKhLRSNqwBdtSNuqlqXabA$>) has worked very well for me (including parallelization).

Kewei

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Kandes, Martin <mkandes at sdsc.edu>
Sent: Thursday, September 8, 2022 18:01
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Spin constants for 3-ob-3-1 parameter set

Hi Kewei,

Thanks for the collection. I'll take a closer look at it when I get the chance and let you know if I can add anything here to help. I've actually had some trouble compiling dftb for our new Spack-based software stack here were hoping to deploy soon on Expanse. So, it may be some time until I can get around to testing it. If anything, do you have any suggestions on the compilation options for dftb? I know there can be quite a few different variants researchers use for their individual work.

Sincerly,

Marty Kandes
SDSC HPC User Services Group
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Kewei Zhao <kewei_zhao at outlook.com>
Sent: Thursday, September 8, 2022 1:28 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Spin constants for 3-ob-3-1 parameter set

Hello,

I would like to share a complete collection of spin constants for the 3-ob-3-1 parameter set. Thanks to Prof. Elstner (one of the authors of 3-ob-3-1) for kindly providing this data.

# Values calculated with PBE using slateratom
#
SpinConstants {

  H {  # 1 H: 1s1
    # 1s
    -0.07174  # 1s
  }

  C {  # 6 C: [1s2] 2s2 2p2
    # 2s        2p
    -0.03062  -0.02505  # 2s
    -0.02505  -0.02265  # 2p
  }

  N {  # 7 N: [1s2] 2s2 2p3
    # 2s        2p
    -0.03318  -0.02755  # 2s
    -0.02755  -0.02545  # 2p
  }

  O {  # 8 O: [1s2] 2s2 3p4
    # 2s        2p
    -0.03524  -0.02956  # 2s
    -0.02956  -0.02785  # 2p
  }

  F {  # 9 F: [1s2] 2s2 2p5
    # 2s        2p
    -0.03697  -0.03124  # 2s
    -0.03124  -0.02990  # 2p

  }

  Na {  # 11 Na: [Ne] 3s1 3p0
    # 3s        3p
    -0.01528  -0.01528  # 3s
    -0.01528  -0.01528  # 3p
  }

  Mg {  # 12 Mg: [Ne] 3s2 3p0
    #  3s       3p
    -0.01667  -0.01667  # 3p
    -0.01667  -0.01667  # 3p
  }

  P {  # 15 P: [Ne] 3s2 3p3 3d0
    # 3s        3p         3d
    -0.02062  -0.01609  -0.01609  # 3s
    -0.01609  -0.01490  -0.01490  # 3p
    -0.01609  -0.01490  -0.01490  # 3d
  }

  S {  # 16 S: [Ne] 3s2 3p4 3d0
    # 3s        3p         3d
    -0.02137  -0.01699  -0.01699
    -0.01699  -0.01549  -0.01549
    -0.01699  -0.01549  -0.01549
  }

  Cl {  # 17 Cl: [Ne] 3s2 3p5 3d0
    # 3s        3p         3d
    -0.02192  -0.01774   -0.01774  # 3s
    -0.01774  -0.01606   -0.01606  # 3p
    -0.01774  -0.01606   -0.01606  # 3d
  }

  K {  # 19 K: [Ar] 4s1 4p0
    # 4s        4p
    -0.01075  -0.01075  # 4s
    -0.01075  -0.01075  # 4p
  }

  Ca {  # 20 Ca: [Ar] 4s2
    # 3s        3p
    -0.01196  -0.01196  # 3s
    -0.01196  -0.01196  # 3p
  }

  Zn {  # 30 Zn: [Ar] 3d10 4s2 4p0
    # 4s        4p        3d
    -0.01680  -0.01680  -0.00276  # 4s
    -0.01680  -0.01680  -0.00276  # 4p
    -0.00276  -0.00276  -0.01925  # 3d
  }

  Br {  # 35 Ca: [Ar 3d10]  4s2 4p5 4d0
    # 4s        4p        4d
    -0.01850  -0.01439  -0.01439  # 4s
    -0.01439  -0.01377  -0.01377  # 4p
    -0.01439  -0.01377  -0.01377  # 4d
  }

  I {  # 53 I: [Kr 4d10] 5s2 5p2 5d0
    # 5s        5p        5d
    -0.01446  -0.01132  -0.01132  # 5s
    -0.01132  -0.01144  -0.01144  # 5p
    -0.01132  -0.01144  -0.01144  # 5d
  }

}

Best,
Kewei Zhao


--

Kewei Zhao

Ph.D. Student

Myneni Lab

Princeton University

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