[Pw_forum] Problems with pwscf at FERMI (CINECA)

[Pietro Bonfa']

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
>>
>>
>>
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> 


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