[QE-users] Convergence issue in relaxation calculation - reg
Jayraj Anadani
jayrajanadani at spuvvn.edu
Tue Dec 19 08:10:30 CET 2023
Hello Nithish
Yes, that is for ecutrho, not for ecutwfc. Pwscf manual clearly mentioned
all the details. Generally ecutwfc vary from 50 to 150 (you can go beyond
100 if you have good computational power) and ecutrho depends on the
pseudopotential, 4 or 8 time value of ecutwfc.
Best wishes
Regard
Jayraj Anadani
On Tue, 19 Dec, 2023, 11:06 am Nithish Sriram MKU-SCHOLAR, <
fos10293 at mkuniversity.org> wrote:
> 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
>>>
>>>
>>> _______________________________________________
>>> 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
>>
>> _______________________________________________
>> 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
>
> _______________________________________________
> 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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