Re: [QE-users] Error while performing Phonon calculations

Paolo Giannozzi Tue, 19 Dec 2023 02:54:34 -0800

It worked for me with the attached scf data

P.
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On 12/18/23 16:06, Lawan, Mukhtar wrote:

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Dear Paolo and other QE Users,

I followed your suggestions with regard to the previous emailandattempted to rerun the calculations with more symmetric atomicpositions, but unfortunately, the error persists. Intriguingly, when Icalculated the phonons at the gamma point, there was no error encountered.

In my pursuit of a solution, I came across a suggestion online(https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html <https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html>) to modify the file PW/src/wsweight.f90. Specifically, I tried changing the value of the parameter nx from 2 to 3, and also experimented with increasing eps to 1.d-5. Despite these attempts, the error persists.

I am reaching out to inquire if there are any other suggestions orpotential solutions you might recommend. I would be very grateful forany further insights you could provide.


Thank you once again for your time and support.


Best regards,

Mukhtar


Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,
Max Planck Institute for Structure and Dynamics of Matter,
Luruper Chaussee 149, 22761 Hamburg, Germany

------------------------------------------------------------------------
*From:* Paolo Giannozzi <paolo.gianno...@uniud.it>
*Sent:* Friday, December 15, 2023 12:54:59 PM
*To:* Quantum ESPRESSO users Forum; Lawan, Mukhtar
*Subject:* Re: [QE-users] Error while performing Phonon calculations
External Email
________________________________

Not sure what the specific origin of your problem is, but I guess it is
due to the small breaking of symmetry due to initial atomic positions +
variable-cell noise + option "nosym" (that should not be used except in
some special cases). Try to re-run the self-consistency with more
symmetric atomic positions.

Paolo

On 12/14/23 12:18, Lawan, Mukhtar wrote:


Dear Quantum ESPRESSO Community,

I hope this email finds you well. I am writing to seek assistance
regarding an issue I have encountered while performing phonon dispersion
calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.

To provide some context, I have successfully executed vc-relax
calculations and subsequent phonon calculations on a grid point for Bulk
MoS2. However, when attempting to run q2r.x, I encountered the following
error:

"Error in routine init (1):
q not allowed"

Interestingly, when I conducted similar calculations for monolayer MoS2,
I successfully obtained the phonon dispersion without any issues.

Despite attempting to troubleshoot by adjusting grid points, the error
persists. For your reference, I have attached the input files I utilized
for these calculations.

I am reaching out to the community in the hope that someone may have
insights or suggestions on how to resolve this specific issue. Has
anyone else faced a similar challenge with phonon dispersion
calculations for bulk systems in QE 7.2? Your guidance and expertise
would be invaluable.


Best regards,


Mukhtar Lawan


Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,

Max Planck Institute for Structure and Dynamics of Matter,

Luruper Chaussee 149, 22761 Hamburg, Germany

mukhtar.la...@mpsd.mpg.de


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&control
    calculation  = 'scf',
    prefix       = 'mos2_2h',
    outdir       = './tmp',
    twochem   = .true.
    tstress = .true., tprnfor = .true.
/
&system
    ibrav       = 4,
    celldm(1)   = 5.93693513,
    celldm(3)   = 3.83047050,
    nat         = 6,
    ntyp        = 2,
    ecutwfc     = 80,
    occupations = 'smearing',
    degauss     = 0.005
    nelec_cond = 0.01
    degauss_cond = 0.02
    nbnd_cond = 4
/
&electrons
    conv_thr         = 1.0e-10
    electron_maxstep = 100,
    mixing_mode      = 'plain'
    mixing_beta      = 0.1
/
ATOMIC_SPECIES
Mo     95.96   Mo.pz-hgh.UPF 
S      32.065  S.pz-hgh.UPF  

ATOMIC_POSITIONS {crystal}
S  0.33333333 0.66666667 0.12000644
S  0.66666667 0.33333333 0.62000644
S  0.33333333 0.66666667 0.37993583
S  0.66666667 0.33333333 0.87993583
Mo 0.66666667 0.33333333 0.25000000
Mo 0.33333333 0.66666667 0.75000000

K_POINTS {automatic}
12 12 4 0 0 0

_______________________________________________
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
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Re: [QE-users] Error while performing Phonon calculations

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