[QE-developers] Bug on ver 7.3.1 around the routine ylmr2

[Tomoya Naito]

Thank you very much for your prompt reply.
I will edit the code and run it again.

Actually, I could not find such a large L in the pseudopotential file.
Although I am also interested in the origin, I am not sure.

Best regards,
Tomoya

=========================================================================
Tomoya Naito (内藤 智也)

tomoya.naito at riken.jp
tnaito at ribf.riken.jp

https://ribf.riken.jp/~tnaito/
https://ithems.riken.jp/ja/members/tomoya-naito

Interdisciplinary Theoretical and Mathematical Sciences Program (iTHEMS), RIKEN, JAPAN
Department of Physics, Graduate School of Science, The University of Tokyo, JAPAN
=========================================================================

> On Apr 15, 2024, at 0:20, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> 
> Just edit upflib/ylmr2.f90, increase parameter maxl to 20 or whatever is sufficient (the 7.3 version had 25 as maximum), re-compile. In case you are running on NVidia GPU's, do the same for ylmr2_gpu.f90.
> In the development version, this is already fixed (I hit the same problem just a few days ago).
> 
> By the way, I would like to know where such high values of L come from. (they seem to be in some PAW-related term)
> 
> Paolo
> 
> 
> On 14/04/2024 17:06, Tomoya Naito wrote:
>> Dear Developers of Quantum Espresso,
>> This is Tomoya Naito from RIKEN iTHEMS Program, Japan.
>> Recently, I have installed the Quantum Espresso ver 7.3.1 via the gitlab.
>> I found that an input which run successfully in ver 7.3 does not run properly in ver 7.3.1.
>> The calculation stopped just after printing the estimated total RAM with the following error message:
>>>      Error in routine  ylmr2 (15):
>>>      l too large, or wrong number of Ylm required
>> According to my experience, Th causes a problem (maybe due to the pseudopotential?)
>> because in my experience, different atoms did not show such an error message.
>> Note that I installed these two versions with the completely same configurations.
>> Below you can find the input file.
>> The pseudopotential is “Th.pz-spfn-kjpaw_psl.1.0.0.UPF” developed by Prof. Dal Corso,
>> which I have downloaded at the legacy table of the pseudopotential.
>>> &control
>>>   prefix        = 'temp',
>>>   outdir        = '.',
>>>   pseudo_dir    = '.',
>>>   calculation   = 'scf',
>>>   restart_mode  = 'from_scratch',
>>>   wf_collect    = .True.,
>>>   etot_conv_thr = 4d-5,
>>>   forc_conv_thr = 5d-4,
>>>   nstep         = 50,
>>> /
>>> &system
>>>   ibrav         = 0,
>>>   nat           = 1,
>>>   nspin         = 1,
>>>   ntyp          = 1,
>>>   ecutwfc       = 103,
>>>   ecutrho       = 927,
>>>   nosym         = .True.,
>>>   noinv         = .False.,
>>>   tot_charge    = 0,
>>> /
>>> &electrons
>>>   conv_thr            = 1d-7,
>>>   mixing_beta         = 0.7,
>>>   mixing_mode         = 'plain',
>>>   electron_maxstep    = 100,
>>> /
>>> 
>>> 
>>> ATOMIC_SPECIES
>>> TH 232.04 Th.pz-spfn-kjpaw_psl.1.0.0.UPF
>>> 
>>> ATOMIC_POSITIONS angstrom
>>> TH   0.000000000   0.000000000   0.000000000
>>> 
>>> 
>>> K_POINTS {automatic}
>>> 4 4 4 0 0 0
>>> 
>>> 
>>> 
>>> CELL_PARAMETERS angstrom
>>>   0.000000000   2.525000000   2.525000000
>>>   2.525000000   0.000000000   2.525000000
>>>   2.525000000   2.525000000   0.000000000
>> Thank you very much!
>> Best regards,
>> Tomoya
>> =========================================================================
>> Tomoya Naito (内藤 智也)
>> tomoya.naito at riken.jp
>> tnaito at ribf.riken.jp
>> https://ribf.riken.jp/~tnaito/
>> https://ithems.riken.jp/ja/members/tomoya-naito
>> Interdisciplinary Theoretical and Mathematical Sciences Program (iTHEMS), RIKEN, JAPAN
>> Department of Physics, Graduate School of Science, The University of Tokyo, JAPAN
>> =========================================================================
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> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216