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 > -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
