[Pw_forum] Problems with pwscf at FERMI (CINECA)

[Paolo Giannozzi]

I said "files", not "file" ... where are the four others?

  Ba 137.3     Ba.pbe-spn-kjpaw_psl.0.2.3.UPF
  Ge  72.6     Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
  Cu  63.5     Cu.pbe-dn-kjpaw_psl.0.2.UPF
  O   16.0     O.pbe-paw-largerc-gipaw-nh.UPF

On Wed, 2013-06-12 at 19:15 +0200, Pietro Bonfa' wrote:
> Dear prof. Giannozzi,
> 
> The pseudo is this one:
> 
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.pbe-rrkjus.UPF
> 
> [pbonfa00 at fen07 ppot]$ md5sum H.pbe-rrkjus.UPF
> 7cc9d459525c9a0585f487a71c3c9563  H.pbe-rrkjus.UPF
> 
> Btw, with the PAW pseudo in the PSL library (H.pbe-kjpaw_psl.0.1.UPF)
> the calculation runs smoothly.
> 
> Thanks in advances,
> Pietro Bonfa'
> 
> 
> 
> On 06/12/13 18:01, Paolo Giannozzi wrote:
> > Very strange. The number printed in the error message is 96^2,
> > so it looks like you have L in the augmentation function up to
> > 95, instead of 4 as expected. Could you please put a copy of your
> > UPF files somewhere on Fermi where they can be read by anybody?
> > 
> > P.
> > 
> > On Wed, 2013-06-12 at 15:24 +0200, Pietro Bonfa' wrote:
> >> Dear All,
> >>
> >> I have a problem running a simulation on the Fermi supercomputer hosted
> >> at Cineca. The same input runs fine on my local cluster (not sure if the
> >> scf loop will ever converge, the calculation exceeds the capabilities of
> >> my local resources)
> >>
> >> I get the following error when I add an interstitial hydrogen atom to my
> >> system:
> >>
> >>
> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>      task #      1000
> >>      from  ylmr : error #      9216
> >>      l > 25 or wrong number of Ylm required
> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>
> >> I checked the md5 hash of the H pseudo and concluded that the UPF is not
> >> corrupted.
> >>
> >> I get the same error message both when using the version compiled by
> >> cineca (5.0.1 (svn rev. 9278)) and my own verison (5.0.2 (svn rev. 9656)).
> >>
> >> You can find the input and the output of the calculation in attachment.
> >>
> >> Thanks in advances for your help,
> >> Pietro
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> > 
> 
> 

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222