Search found 7 matches

by horsfielda
Fri Feb 16, 2018 5:14 pm
Forum: Ground state
Topic: Bug or bad input file?
Replies: 1
Views: 1117

Bug or bad input file?

I was unable to get B3LYP to work. But it was probably a bad idea in the first place. So I next tried HSE03. That looked promising at first, but then failed. Any help getting this simulation to work would be welcome. I realise I am breaking some rules with this calculation, and maybe that is the poi...
by horsfielda
Mon Feb 12, 2018 10:10 pm
Forum: Ground state
Topic: Bug? Trying to use B3LYP
Replies: 3
Views: 1428

Bug? Trying to use B3LYP

I have compiled abinit with libxc. When I try to run the calculation with B3LYP ixc -402 and no symmetry nsym 1 symrel 1 0 0 0 1 0 0 0 1 tnons 0 0 0 the run stops almost immediately and I get the following output: symlatt : the Bravais lattice is aP (primitive triclinic) symspgr : spgroup= 1 P1 (=C1...
by horsfielda
Mon Jul 23, 2012 5:28 pm
Forum: Input file
Topic: Stopping abinit before runs out of time
Replies: 4
Views: 1617

Re: Stopping abinit before runs out of time

Looks like the answer was in the documentation all along:

http://www.abinit.org/documentation/hel ... s.html#cpu
by horsfielda
Mon Jul 16, 2012 9:04 am
Forum: Input file
Topic: Stopping abinit before runs out of time
Replies: 4
Views: 1617

Re: Stopping abinit before runs out of time

I think you are right. It used to be the case in the early days of the code (late 1980s). The trouble is we do not have access to the files while it is running. But if we can put in a stop by hand, then it must be easy to get abinit to effectively write this stop at a certain time. Or not?
by horsfielda
Sun Jul 15, 2012 6:59 pm
Forum: Input file
Topic: Stopping abinit before runs out of time
Replies: 4
Views: 1617

Stopping abinit before runs out of time

I apologize if this is already in the documentation -- I have looked but cannot find it. My student is running abinit on a machine with queues, and so each job is time limited. If the job runs out of time it is killed and the results lost. Is there a flag in the input file that tells abinit to stop ...
by horsfielda
Fri Jun 17, 2011 3:10 pm
Forum: GW
Topic: Screened exchange
Replies: 1
Views: 1533

Screened exchange

I would like to see how well straightforward screened exchange works (i.e. Hartree-Fock with 1/r replaced with exdp(-k r)/r). abinit will do screened exchange with gwcaltyp = 26. I assume this uses local approximations to correct the screened exchange. Can anyone confirm (or deny) this? If it does i...
by horsfielda
Mon Apr 05, 2010 5:36 pm
Forum: Jobs and Other Announcements
Topic: PhD opportunity at Imperial College London
Replies: 0
Views: 2809

PhD opportunity at Imperial College London

Probing plasmonics using valence-loss spectroscopy: simulation Andrew Horsfield & David W McComb A funded PhD studentship for EU and UK students, supported by the Leverhulme Trust, is available starting October 1st 2010. This challenging theoretical project will be carried out in close collabor...