[QE-users] The phonon code for this Hubbard projectors type is not implemented

[Lorenzo Bastonero]

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 <users at lists.quantum-espresso.org> 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. 
> 
> &CONTROL
>     calculation = 'scf'
>     pseudo_dir  = '/lustre/scratch4/turquoise/rkarkee/pseudo'
>         outdir       = './'
>         prefix = 'scf'
>         tprnfor = .true.
>          tstress=.true.
>         wf_collect=.true.
>          nstep=200
>   verbosity='high'
> /
> 
> &SYSTEM
>     ibrav=0,
>     ecutwfc     =  70,
>     nat         = 12,
>     ntyp        = 2,
> /
> 
> &ELECTRONS
>     conv_thr         =  1.00000e-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   0.000000000
>   -1.981384438   7.143912880   0.000000000
>    0.000000000   0.000000000  13.392710047
> 
> ATOMIC_POSITIONS (crystal)
> Hf            0.8168487835        0.8168487835        0.7500000000
> Hf            0.1831512165        0.1831512165        0.2500000000
> Te            0.7079529470        0.7079529470        0.5662574855
> Te            0.2920470530        0.2920470530        0.0662574855
> Te            0.7079529470        0.7079529470        0.9337425145
> Te            0.2920470530        0.2920470530        0.4337425145
> Te            0.4293385820        0.4293385820        0.8534412009
> Te            0.5706614180        0.5706614180        0.3534412009
> Te            0.4293385820        0.4293385820        0.6465587991
> Te            0.5706614180        0.5706614180        0.1465587991
> Te            0.1634814818        0.1634814818        0.7500000000
> Te            0.8365185182        0.8365185182        0.2500000000
> 
> 
> 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
> &inputph
> 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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