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

[Paolo Giannozzi]

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