Author Topic: GGA_PBE_sol  (Read 4104 times)

0 Members and 1 Guest are viewing this topic.

Offline Dipankar Saha

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 516
  • Country: in
  • Reputation: 5
    • View Profile
GGA_PBE_sol
« on: November 19, 2015, 20:44 »
Hello,
Can we use the functional PBE_sol for the layered materials.... or,/ vdW hetero-structures ??

Thanks_
Dipankar

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: GGA_PBE_sol
« Reply #1 on: November 23, 2015, 16:51 »
In order to use PBEsol instead of ordinary PBE, you simply specify "PBES" for the GGA xc functional:
exchange_correlation = GGA.PBES

Offline Dipankar Saha

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 516
  • Country: in
  • Reputation: 5
    • View Profile
Re: GGA_PBE_sol
« Reply #2 on: November 23, 2015, 17:16 »
That's fine...  :) But, if we do that, we will not find any vdW correction..... That's why I asked....

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5428
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: GGA_PBE_sol
« Reply #3 on: November 23, 2015, 23:11 »
Well, there is a difference in asking "can we" (technical support) vs. "should we" (scientific advise) ;)

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: GGA_PBE_sol
« Reply #4 on: November 24, 2015, 10:24 »
I suggest you go for the DFT-D3 method, which has official parameters for a number of GGA functionals, including PBEsol. If you look at Table 25 in the ATK reference manual (
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.grimmedftd3.html), you will see the parameters to use. However, as stated in the text above the table, the VNL scripter supports setting the parameters for PBE, BLYP, and RPBE. So for PBEsol you need to set it manually:
1) Choose standard PBE and Grimme DFT-D3, and change the DFT-D3 parameters to match PBEsol and turn off the "three-body term" (see attached PNG).
2) Save the script and open it in an editor, and manually change from GGA.PBE to GGA.PBES.

Offline Dipankar Saha

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 516
  • Country: in
  • Reputation: 5
    • View Profile
Re: GGA_PBE_sol
« Reply #5 on: November 25, 2015, 12:17 »

Ohhh...that's nice...!!! Thanks a lot Jess.... :)

Best_
Dipankar