[QE-users] Convergence issue in relaxation calculation - reg

[Nithish Sriram MKU-SCHOLAR]

Hello Jayraj Anadani

I checked for convergence the total energy up to the third decimal with
respect to ecutwfc. Isn't it required?

Thanks

Nithish Sriram

On Sun, Dec 17, 2023 at 7:32 PM Jayraj Anadani <jayrajanadani at spuvvn.edu>
wrote:

> Hello
> First, select appropriate value of ecutwfc, it looks like so much high in
> your input file. And remove first number of bands value.
>
>
>
> On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, <
> fos10293 at mkuniversity.org> wrote:
>
>> Dear all
>>
>> I am trying to perform a relaxation calculation on Cu2O supercell (47
>> atoms) with a substitutional dopant and Cu vacancy. The forces between
>> atoms are not converged. What could possibly be wrong, someone kindly guide
>> me. I first performed a relaxation calculation with dopant alone and used
>> the relaxed structure to create vacancy.
>>
>> The input file used for calculation:
>>
>> &CONTROL
>>     calculation     = 'relax',
>>     prefix          = 'sriram',
>>     verbosity       = 'high'
>>     outdir          = '/scratch/nithish.k/out/',
>>     pseudo_dir      = './',
>>     forc_conv_thr   = 1.d-5,
>>     etot_conv_thr   = 1.d-8,
>> /
>> &SYSTEM
>>     a     =  8.60800
>>     ibrav = 1
>>     nat   = 47
>>     ntyp  = 3
>>     ecutwfc     = 180
>>     occupations = 'smearing'
>>     smearing  = 'gaussian'
>>     degauss   = 0.001
>>     nbnd      = 500
>> /
>> &ELECTRONS
>> conv_thr = 1.D-9
>> /
>> &IONS
>> /
>> ATOMIC_SPECIES
>> Cu     63.54600  Cu.upf
>> Sn    118.71000  Sn.upf
>> O      15.99940  O.upf
>>
>> ATOMIC_POSITIONS {crystal}
>> Cu      0.106542   0.106542   0.357386
>> Cu      0.106542   0.357386   0.106542
>> Sn      0.375000   0.375000   0.375000
>> O       0.226763   0.226763   0.226763
>> O      -0.000961  -0.000961  -0.000961
>> Cu      0.123285   0.123285   0.872242
>> Cu      0.375000   0.124423   0.625577
>> Cu      0.124423   0.375000   0.625577
>> Cu      0.375000   0.375000   0.875000
>> O       0.250092   0.250092   0.750038
>> O      -0.003982  -0.003982   0.503812
>> Cu      0.124423   0.625577   0.375000
>> Cu      0.375000   0.625577   0.124423
>> Cu      0.123285   0.872242   0.123285
>> Cu      0.375000   0.875000   0.375000
>> O       0.250092   0.750038   0.250092
>> O      -0.003982   0.503812  -0.003982
>> Cu      0.121368   0.628632   0.875000
>> Cu      0.392614   0.643458   0.643458
>> Cu      0.121368   0.875000   0.628632
>> Cu      0.375000   0.875000   0.875000
>> O       0.246188   0.753982   0.753982
>> O      -0.000038   0.499908   0.499908
>> Cu      0.625577   0.124423   0.375000
>> Cu      0.872242   0.123285   0.123285
>> Cu      0.625577   0.375000   0.124423
>> Cu      0.875000   0.375000   0.375000
>> O       0.750038   0.250092   0.250092
>> O       0.503812  -0.003982  -0.003982
>> Cu      0.628632   0.121368   0.875000
>> Cu      0.875000   0.121368   0.628632
>> Cu      0.643458   0.392614   0.643458
>> Cu      0.875000   0.375000   0.875000
>> O       0.753982   0.246188   0.753982
>> O       0.499908  -0.000038   0.499908
>> Cu      0.643458   0.643458   0.392614
>> Cu      0.875000   0.628632   0.121368
>> Cu      0.628632   0.875000   0.121368
>> Cu      0.875000   0.875000   0.375000
>> O       0.753982   0.753982   0.246188
>> O       0.499908   0.499908  -0.000038
>> Cu      0.626715   0.626715   0.877758
>> Cu      0.877758   0.626715   0.626715
>> Cu      0.626715   0.877758   0.626715
>> Cu      0.875000   0.875000   0.875000
>> O       0.750961   0.750961   0.750961
>> O       0.523237   0.523237   0.523237
>>
>> K_POINTS {automatic}
>>  2 2 2 0 0 0
>>
>>  HUBBARD atomic
>> U Cu-3d 10
>> U O-2p  9
>>
>> Best regards
>>
>> --
>> K. Nithish Sriram
>> Research Scholar
>> School of Physics
>> Madurai Kamaraj University
>> India
>>
>>
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> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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