Search found 40 matches

by bruneval
Wed Mar 26, 2014 2:31 pm
Forum: GW
Topic: Quasi Particle Eigenenergies and Functions
Replies: 1
Views: 1338

Re: Quasi Particle Eigenenergies and Functions

No... Sorry.
In the future, the KSS file will not be supported anymore anyway.

Fabien
by bruneval
Thu Mar 13, 2014 2:55 pm
Forum: Build system
Topic: MPICC now required
Replies: 2
Views: 2160

Re: MPICC now required

Ok, this was not obvious to me.
But anyway, thanks for your answer.

Fabien
by bruneval
Mon Mar 10, 2014 1:41 pm
Forum: Build system
Topic: MPICC now required
Replies: 2
Views: 2160

MPICC now required

Dear all,

In the latest version of abinit, MPI can be activated only if both mpif90 and mpicc are provided and are operational.
mpicc used to be optional in the previous versions.
Is there a reason for this change?
Thanks for your tips.

Fabien
by bruneval
Mon May 13, 2013 9:10 am
Forum: GW
Topic: Maybe a tiny mistake in sigma.F90 [SOLVED]
Replies: 1
Views: 1381

Re: Maybe a tiny mistake in sigma.F90 [SOLVED]

Thanks.
It will be fixed in the forthcoming version.

Fabien
by bruneval
Fri Jul 08, 2011 12:06 pm
Forum: GW
Topic: Screened exchange
Replies: 1
Views: 1436

Re: Screened exchange

No no, it is the real screened exchange.
It uses the calculated ab initio screening epsilon^-1.
You can take a look at my old PRB (Bruneval, Vast & Reining) to get some extra explanations.
Cheers,

Fabien
by bruneval
Wed Jun 01, 2011 11:36 am
Forum: GW
Topic: symmetry problem in GW approximation by ABINIT
Replies: 1
Views: 1938

Re: symmetry problem in GW approximation by ABINIT

It seems to be related to the convergence vs k-points. The converge of the exact exchange vs k-points is noticeably slower than the convergence of LDA. A way to improve the convergence is to use a truncated Coulomb interaction as proposed by Spencer and Alavi in their PRB. Could you make a try using...
by bruneval
Tue Mar 08, 2011 2:58 pm
Forum: Build system
Topic: I cannot configure abinit 6.7.1 [SOLVED]
Replies: 11
Views: 8813

Re: I cannot configure abinit 6.7.1 [SOLVED]

Thank you all for your help.
Cheers,
Fabien
by bruneval
Thu Mar 03, 2011 3:06 pm
Forum: Build system
Topic: I cannot configure abinit 6.7.1 [SOLVED]
Replies: 11
Views: 8813

Re: I cannot configure abinit 6.7.1 [SOLVED]

It's difficult to follow two discussions in the same thread...

Alain, you were right. I erased the netcdf tarball and it worked again. Thank you very much!

Now comes the question: how do we disable the plugins nowadays? This option has simply disappeared from the './configure --help'
Bye.

Fabien
by bruneval
Thu Mar 03, 2011 10:48 am
Forum: Build system
Topic: I cannot configure abinit 6.7.1 [SOLVED]
Replies: 11
Views: 8813

Re: I cannot configure abinit 6.7.1 [SOLVED]

Sorry Alain, I attached the wrong file.
Here it is!

Fabien
by bruneval
Thu Mar 03, 2011 8:56 am
Forum: Build system
Topic: I cannot configure abinit 6.7.1 [SOLVED]
Replies: 11
Views: 8813

Re: I cannot configure abinit 6.7.1 [SOLVED]

Hello guys, Here is the config.log I obtained. However, as I told you, I can see a lot of changes in the build system from 6.7.0 to 6.7.1. All the options have changed. For instance, my favorite option doesn't work... ./configure --disable-all-plugins configure: WARNING: unrecognized options: --disa...
by bruneval
Wed Mar 02, 2011 10:51 am
Forum: Build system
Topic: I cannot configure abinit 6.7.1 [SOLVED]
Replies: 11
Views: 8813

I cannot configure abinit 6.7.1 [SOLVED]

Hello everybody, I'm trying to build the newest development branches and I badly fail. I just downloaded my 6.7.1-private. makemake works fine and then ./configure gives configure: error: cannot build Abinit - aborting I did the same operations with my 6.7.0-private and it works. Note that I did not...
by bruneval
Mon Nov 22, 2010 5:33 pm
Forum: GW
Topic: SCR calculation bug, EMERGENCY!
Replies: 4
Views: 3222

Re: SCR calculation bug, EMERGENCY!

The shifts of your kpoint grids are weird.
Try to turn to, let's say, a unique Gamma centered grid.

Fabien
by bruneval
Tue Aug 31, 2010 9:13 am
Forum: GW
Topic: Dielectric constant in output
Replies: 4
Views: 1673

Re: Dielectric constant in output

What system do you calculate?
Is it a weird phase of silicon? So is it a metal?
If so, the dielectric constant is very large and does not fit the format in Fortran. This can explain the "****".

Cheers,

Fabien
by bruneval
Mon Aug 30, 2010 3:08 pm
Forum: GW
Topic: Dielectric constant in output
Replies: 4
Views: 1673

Re: Dielectric constant in output

Input file please?

Fabien
by bruneval
Thu Aug 26, 2010 2:12 pm
Forum: GW
Topic: Problem in screening calculation
Replies: 3
Views: 1894

Re: Problem in screening calculation

You may be able to calculate the GW corrections for your non convential grid by switching off the symmetries. Set something like nsym=1 This comes with no warranty at all and the calculations are going to be much heavier. I would rather try to find the specific k-point you want from a conventional s...
by bruneval
Fri Jul 30, 2010 1:00 pm
Forum: GW
Topic: No GW result
Replies: 4
Views: 1785

Re: No GW result

1) David asked you for your log file...
2) Your k-points are over-over-converged.

Fabien
by bruneval
Fri Jul 30, 2010 12:55 pm
Forum: GW
Topic: Problem in screening calculation
Replies: 3
Views: 1894

Re: Problem in screening calculation

Hi,

I think the kshift is not correct for the GW part. Try to use either 0. 0. 0.5 or 0. 0. 0. and let us know if it's working better.
Good luck.

Fabien
by bruneval
Thu Jul 22, 2010 8:53 am
Forum: GW
Topic: why is this file running so slowly
Replies: 4
Views: 1935

Re: why is this file running so slowly

Check your acell values!
by bruneval
Mon Jul 19, 2010 12:31 pm
Forum: GW
Topic: density files
Replies: 1
Views: 1196

Re: density files

Hi,

I strongly advise you to turn to "kssform 3" that does not perform a full diago of the KS hamiltonian but rather saves the iterative solution of the previous calculation.
Good luck.

Fabien
by bruneval
Mon Jul 19, 2010 12:25 pm
Forum: GW
Topic: why is this file running so slowly
Replies: 4
Views: 1935

Re: why is this file running so slowly

One of your systems is 8 times larger than the other one... With a tiny bit of imagination, this may lead you to some kind of answer.

Furthermore, the output does not correspond to the input you provide.

Fabien
by bruneval
Fri Jul 09, 2010 9:23 am
Forum: GW
Topic: GW calculation
Replies: 7
Views: 2364

Re: GW calculation

By the way, the number of empty bands you have is extremely low. Please perform a convergence study with respect to nband.
bye.

Fabien
by bruneval
Tue Jun 29, 2010 5:46 pm
Forum: GW
Topic: GW calculation
Replies: 4
Views: 1846

Re: GW calculation

In this type of pseudo, you have several projectors per angular momentum. This is not allowed so far in the GW implementation of abinit.
Try to use instead traditional troullier-martins pseudos.

Fabien
by bruneval
Tue Jun 29, 2010 1:46 pm
Forum: GW
Topic: GW calculation
Replies: 4
Views: 1846

Re: GW calculation

Which element? which semicore? which pseudo?
by bruneval
Tue Jun 29, 2010 1:45 pm
Forum: GW
Topic: screening calculation
Replies: 1
Views: 1388

Re: screening calculation

Please give the complete log file.

Fabien
by bruneval
Tue Jun 29, 2010 1:43 pm
Forum: GW
Topic: GW accurancy
Replies: 5
Views: 2616

Re: GW accurancy

Your k-point set appears a bit too small. Try to increase it.

Fabien