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

[Karkee, Rijan]

Hi Lorenzo,


The example 18 in PHonon directory does show about ph.x calculation with Hubbard U so I was wondering why I am getting that error as not implemented.


Also, how can I use Phonopy from my DFT+U+V output from Quantum Espresso?


Best

Rijan

________________________________
From: Lorenzo Bastonero <lbastone at uni-bremen.de>
Sent: Wednesday, May 10, 2023 1:14:16 PM
To: Karkee, Rijan; Quantum ESPRESSO users Forum
Subject: [EXTERNAL] Re: [QE-users] The phonon code for this Hubbard projectors type is not implemented

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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