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Re: iotk issue in yambo-3.2.2-rev.5
Posted: Sat Nov 06, 2010 1:05 am
by kopinjol
Hello,
Thanks! I'll work with the old espresso in the meantime, and also try out the quick fix you suggested.
Thanks again,
kopinjol
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Mon Nov 08, 2010 3:26 pm
by Conor Hogan
By the way, Kopinjol,
you should be aware that the p2y interface does NOT compute the [Vnl,r] terms needed to compute the dipole matrix elements properly in the presence of a nonlocal pseudopotential. Although this warning appears all over the place when you run the code, as well as stressed in the p2y documentation, I'm afraid that people ignore it. Indeed for typical semiconductor systems the correction is negligible. However, for Ag I'm sure it is quite large. Unless you know better, you should do some tests using Abinit and a2y, in my opinion!
Conor
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Mon Nov 08, 2010 6:46 pm
by kopinjol
Hello Conor,
Thanks for pointing out the issue with the dipole matrix elements. I'll run some tests with abinit and check my results. In the meantime I have recompiled yambo(3.2.2-rev5) after commenting out the line you had suggested("call check_pseudo(n_atomic_species,psfile_)"). But I still get an error when I run p2y. It has something to do with reading bands:
<---> [01] P(W) 2 Y(ambo) Ver. 4.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<01s> Atomic data...done
<01s> Symmetries...[SI yes]......[-I yes]...[TR no]
<01s> [WARNING]Unknown XC functional: swicthing to PZ. PW XC string is: PBE
<01s> XC functional...Perdew & Zunger (xc)
<01s> K-points mesh...done
<01s> RL vectors...done
<01s> IGK arrays...done
<01s> Energies...
[ERROR] STOP signal received while in :[01] P(W) 2 Y(ambo) Ver. 4.0
[ERROR]Error in qexml_read_bands IOTK error ierr: 1
FORTRAN STOP
I have checked my calculations and rerun them several times. Do you think there is still a bug in the code or there is something i am doing wrong?
Thanks again,
kopinjol
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Tue Nov 09, 2010 12:44 pm
by Conor Hogan
Are you trying to do a spin-polarized calculation? Unfortunately the GPL version of Yambo doesn't yet support spin...
In any case, the code should exit gracefully..could you please post your pwscf input file and I'll have a look at it?
cheers
Conor
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Wed Nov 10, 2010 12:46 am
by kopinjol
Hello,
Yes my calculations are actually spin polarized. I didn't realize that the GPL version of yambo doesn't do spin polarized systems. Is there a version of yambo that does? The input files are attached.
Thanks again,
kopinjol
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Thu Nov 11, 2010 1:27 pm
by Conor Hogan
kopinjol wrote:Yes my calculations are actually spin polarized. I didn't realize that the GPL version of yambo doesn't do spin polarized systems. Is there a version of yambo that does?
Hi again, I'm afraid you are out of luck...spin is something we have been working on but it is certainly not in any shape to be released (i.e. it has not been tested or debugged properly). I might direct you to Abinit, which has (AFAIK) spin support up to the GW level.
Sorry!
Conor
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Mon Nov 15, 2010 9:53 am
by andrea marini
The p2y interface has been LARGELY updated in the latest revision (rev. 15). Can you update your source and test that it actually works.
THX!!!!
Andrea
Re: iotk issue in yambo-3.2.2-rev.5
Posted: Sat Nov 20, 2010 12:02 am
by kopinjol
Hello,
Conor Hogan wrote: I might direct you to Abinit, which has (AFAIK) spin support up to the GW level.
Thanks, I'll check out abinit. Thanks for letting me know.
andrea marini wrote:The p2y interface has been LARGELY updated in the latest revision (rev. 15). Can you update your source and test that it actually works.
I'll update my source and test it during the weekend and let you know. Thanks for the reply.
kopinjol