[QE-users] Raman spectra for metallic system in QE
Shubham Patel
spatelphy at iitkgp.ac.in
Sun Nov 9 13:05:13 CET 2025
Dear Professor Paolo,
Thank you for your email. I recompiled the latest QE v.7.5 with a change in the routine 'solve_e.f90' as suggested here https://gitlab.com/QEF/q-e/-/merge_requests/2715/diffs?commit_id=842aafabf257567c991c1b5abc0e01284a340740 :
from this CALL davcio_drho(dvscfin(1,1,ipol),lrdrho, iudrho,ipol,+1)
to
CALL davcio_drho(drhop(1,1,ipol),lrdrho, iudrho,ipol,+1)
The issue is still there. I am still getting the astronomical numbers.
===================================
Electric Fields Calculation
iter # 1 total cpu time : 24.0 secs av.it.: 13.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.320E+02
iter # 2 total cpu time : 37.3 secs av.it.: 36.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.521E+11
iter # 3 total cpu time : 50.9 secs av.it.: 37.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.918E+12
iter # 4 total cpu time : 65.6 secs av.it.: 41.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E+13
iter # 5 total cpu time : 81.2 secs av.it.: 43.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.668E+13
iter # 6 total cpu time : 96.8 secs av.it.: 44.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E+16
iter # 7 total cpu time : 115.9 secs av.it.: 52.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E+17
iter # 8 total cpu time : 136.3 secs av.it.: 57.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.581E+17
iter # 9 total cpu time : 157.0 secs av.it.: 64.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.226E+21
iter # 10 total cpu time : 180.5 secs av.it.: 66.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E+22
iter # 11 total cpu time : 206.6 secs av.it.: 74.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E+25
iter # 12 total cpu time : 233.6 secs av.it.: 77.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E+26
...
==================================================
Sincerely,
Shubham
----- Original Message -----
From: "paolo giannozzi" <paolo.giannozzi at uniud.it>
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc: "Shubham Patel" <spatelphy at iitkgp.ac.in>
Sent: Saturday, 8 November, 2025 18:48:21
Subject: Re: [QE-users] Raman spectra for metallic system in QE
If you are using v.7.4.1 and later, please see this:
https://gitlab.com/QEF/q-e/-/merge_requests/2715
Paolo
On 11/5/2025 4:27 PM, Shubham Patel via users wrote:
> Dear Quantum Espresso users,
>
> I am doing phonon calculations to calculate the dielectric constant and Raman spectra, but in the output I am getting the dielectric constant in form of '*****', is it because the value is too large?
> More specifically, is it true that calculating Raman spectra for metals is not implemented in Quantum Espresso. How does that work in VASP (for metals)?
>
> ###########################################
>
> iter # 30 total cpu time : 130.1 secs av.it.: 21.3
> thresh= 6.211E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-18
>
> iter # 31 total cpu time : 134.9 secs av.it.: 22.7
> thresh= 1.161E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.013E-19
>
> End of electric fields calculation
>
> Dielectric constant in cartesian axis
>
> (****************** -0.381280124 0.000000000 )
> ( 0.381280154****************** 0.000000000 )
> ( 0.000000000 0.000000000 -284.777139614 )
> ##########################################################
>
> Also, there is this scf cycle for dv_scf, the value of which is keep increasing.
>
> #######################################################
>
> Derivative coefficient: 0.001000 Threshold: 1.00E-12
> kpoint 1 ibnd**** pcgreen: root not converged 2.723E-08
> kpoint 1 ibnd**** pcgreen: root not converged 2.007E-09
> kpoint 1 ibnd**** pcgreen: root not converged 8.698E-09
> kpoint 1 ibnd**** pcgreen: root not converged 9.726E-11
> kpoint 1 ibnd**** pcgreen: root not converged 5.332E-11
> kpoint 1 ibnd**** pcgreen: root not converged 1.593E-12
> kpoint 1 ibnd**** pcgreen: root not converged 1.676E-12
> kpoint 1 ibnd**** pcgreen: root not converged 1.638E-12
> kpoint 1 ibnd**** pcgreen: root not converged 1.803E-12
> Non-scf u_k: avg # of iterations = 33.0
> Non-scf Du_k: avg # of iterations = 71.8
>
> Dielectric constant from finite-differences
>
> (****************** -0.000005722 0.000000000 )
> ( -0.000003815****************** 0.000000000 )
> ( -0.000000000 -0.000000000 -31779.441608902 )
>
> Computing Second order response
> kpoint 1 ibnd**** pcgreen: root not converged 3.031E+01
> kpoint 1 ibnd**** pcgreen: root not converged 6.080E+01
> kpoint 1 ibnd**** pcgreen: root not converged 6.610E+01
>
>
> iter # 1 av.it.: 65.3
> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E+30
> kpoint 1 ibnd**** pcgreen: root not converged 2.161E+07
> kpoint 1 ibnd**** pcgreen: root not converged 2.800E+06
> kpoint 1 ibnd**** pcgreen: root not converged 9.143E+06
>
>
> iter # 2 av.it.: 82.3
> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.786E+39
> kpoint 1 ibnd**** pcgreen: root not converged 2.487E+08
> kpoint 1 ibnd**** pcgreen: root not converged 1.773E+10
> kpoint 1 ibnd**** pcgreen: root not converged 1.710E+09
>
>
> iter # 3 av.it.: 74.0
> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.365E+40
> kpoint 1 ibnd**** pcgreen: root not converged 2.377E+08
> kpoint 1 ibnd**** pcgreen: root not converged 1.246E+08
> kpoint 1 ibnd**** pcgreen: root not converged 1.434E+08
>
>
> iter # 4 av.it.: 89.0
> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.085E+41
> kpoint 1 ibnd**** pcgreen: root not converged 6.110E+07
> kpoint 1 ibnd**** pcgreen: root not converged 4.883E+08
> kpoint 1 ibnd**** pcgreen: root not converged 5.098E+07
>
>
> iter # 5 av.it.: 81.7
> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.790E+41
> ...
>
> ################################################
>
> Here is my input for the ph.x
>
> &inputph
> tr2_ph=1.0d-18,
> prefix='conbse',
> amass(2)= 92.90638,
> amass(3)= 78.96,
> outdir='./out/',
> fildyn='conbse.dynG',
> lraman=.true.,
> epsil=.true.,
> trans=.true.,
> asr=.true.
> /
> 0.0 0.0 0.0
>
> Could somebody tell me why this cycle for dv_scf which increases infinitely? I am doing a Gamma point calculation for pw.x and ph.x.
>
> Thank you for your time.
>
> Sincerely,
> Shubham
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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