Dear Rijan,
As stated by the error message, it is not implemented. This means, it will not
work/run.
You may try with “atomic” projectors, which are instead implemented (only for
U, not U+V). Nevertheless, this will most probably give you different results.
The other option is to use finite differences, e.g. using Phonopy.
Best,
Lorenzo Bastonero
Inviato da iPhone
> Il giorno 10 mag 2023, alle ore 20:29, Karkee, Rijan via users
> ha scritto:
>
>
> Dear Quantum ESPRESSO users and developers,
>
> I am using Hubbard U+V to calculate Raman spectra in version 7.1. I am
> getting the following error in ph.x calculation:
> %%
> Error in routine phq_readin (1):
> The phonon code for this Hubbard projectors type is not implemented
>
>
> My input file is following:
> At first I tried using both U and V (please see input file below) and got the
> error. Then I looked into example 18 of PHonon folder for running ph.x
> calculation using Hubbard parameters, I found only U was used so instead of
> V, I changed to U of Hf-5d but still got the same error.
>
>
> calculation = 'scf'
> pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo'
> outdir = './'
> prefix = 'scf'
> tprnfor = .true.
> tstress=.true.
> wf_collect=.true.
> nstep=200
> verbosity='high'
> /
>
>
> ibrav=0,
> ecutwfc = 70,
> nat = 12,
> ntyp= 2,
> /
>
>
> conv_thr = 1.0e-10
> electron_maxstep = 200
> mixing_beta = 0.2
> diagonalization = "david"
>
>
> /
>
> K_POINTS {automatic}
> 4 4 2 1 1 1
>
>
> ATOMIC_SPECIES
> Hf 178.49 Hf.upf
> Te 127.60 Te.upf
>
> CELL_PARAMETERS (angstrom)
>1.981384438 7.143912880 0.0
> -1.981384438 7.143912880 0.0
>0.0 0.0 13.392710047
>
> ATOMIC_POSITIONS (crystal)
> Hf0.81684878350.81684878350.75
> Hf0.18315121650.18315121650.25
> Te0.70795294700.70795294700.5662574855
> Te0.29204705300.29204705300.0662574855
> Te0.70795294700.70795294700.9337425145
> Te0.29204705300.29204705300.4337425145
> Te0.42933858200.42933858200.8534412009
> Te0.57066141800.57066141800.3534412009
> Te0.42933858200.42933858200.6465587991
> Te0.57066141800.57066141800.1465587991
> Te0.16348148180.16348148180.75
> Te0.83651851820.83651851820.25
>
>
> HUBBARD {ortho-atomic}
> V Hf-5d Hf-5d 1 1 2.0477
> V Hf-5d Te-5p 1 201 0.1286
>
>
> And ph.x input is:
> HfTe5 bulk Raman
>
> tr2_ph=1.0d-18
> prefix='scf'
> trans=.true.
> lraman=.true.
> epsil=.true.
> outdir='./'
> fildyn='HfTe.dynG'
> alpha_mix=0.3
> max_seconds=269200
> /
>
> 0.0 0.0 0.0
>
>
> I also tried with the following but got the same error.
> HUBBARD {ortho-atomic}
> U Hf-5d 2.0477
>
>
>
> Thank you,
> Rijan Karkee
>
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___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
