[QE-users] Error while performing Phonon calculations

[Paolo Giannozzi]

It worked for me with the attached scf data

P.
-- 
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert

On 12/18/23 16:06, Lawan, Mukhtar wrote:
> 	
> Non si ricevono spesso messaggi di posta elettronica da 
> mukhtar.lawan at mpsd.mpg.de. Informazioni sul perché è importante 
> <https://aka.ms/LearnAboutSenderIdentification>
> 	
> 
> Dear Paolo and other QE Users,
> 
> 
> I followed your suggestions with regard to the previous emailand 
> attempted to rerun the calculations with more symmetric atomic 
> positions, but unfortunately, the error persists. Intriguingly, when I 
> calculated 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 or 
> potential solutions you might recommend. I would be very grateful for 
> any 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.giannozzi at 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.lawan at mpsd.mpg.de
>>
>>
>> _______________________________________________
>> 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 <http://www.max-centre.eu>)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users 
> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> 
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

-------------- next part --------------
&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