[QE-users] Raman spectra for metallic system in QE
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Mon Nov 10 08:53:04 CET 2025
>
> The issue is still there. I am still getting the astronomical numbers.
You are not getting any numbers, as the calculation is not converging.
What I pointed in my previous answer still stands.
kind regards
>
> ===================================
> 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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--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
people.impmc.fr/lpaulatto <http://people.impmc.fr/lpaulatto/> -
anharmonic.github.io <https://anharmonic.github.io/>
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