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