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

[Tomoya Naito]

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

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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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