Pressure parameters  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
jlwindy
Posts: 32
Joined: Tue Jan 08, 2019 4:11 pm

Pressure parameters  [SOLVED]

Post by jlwindy » Tue Feb 19, 2019 11:35 am

dear all
Can the abinit compute the system under pressure?What 's the main parameter?
Looking forward to your reply.
jlwindy

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Pressure parameters

Post by ebousquet » Thu Feb 21, 2019 5:17 pm

Dear jlwindy,
You can use the strtarget input flag https://docs.abinit.org/variables/rlx/#strtarget.
Best wishes,
Eric

jlwindy
Posts: 32
Joined: Tue Jan 08, 2019 4:11 pm

Re: Pressure parameters

Post by jlwindy » Fri Feb 22, 2019 6:14 am

Dear Eric
Thank you for your reply.
In example v6.t18,strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0.How to determine the direction of the pressure?What's the d-4?Does it express 10-4?
Looking forward to your reply.Thank you.
jlwindy

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Pressure parameters

Post by ebousquet » Tue Feb 26, 2019 3:45 pm

Dear jlwindy,
Yes, d-4 means 10^-4, old notation...
strtarget is the stress, meaning that negative stress ("compression") gives positive pressure and positive stress ("expansion") gives negative pressure.
Best wishes,
Eric

jlwindy
Posts: 32
Joined: Tue Jan 08, 2019 4:11 pm

Re: Pressure parameters

Post by jlwindy » Sun Mar 03, 2019 7:37 am

Dear Eric
Thank you very much.I get it.
best wishes.
jlwindy

Locked