[QE-users] Convergence issue in relaxation calculation - reg
Nithish Sriram MKU-SCHOLAR
fos10293 at mkuniversity.org
Tue Dec 19 11:22:17 CET 2023
Hello Jayraj
I am writing the ecutwfc and its corresponding total energy. Can you tell
me which is the best value for ecutwfc in my case.
80 -12952.08956006
90 -12952.88745279
100 -12952.96071448
110 -12952.96310754
120 -12952.96446209
130 -12952.96519803
140 -12952.96579774
150 -12952.96629586
Thank you
On Tue, Dec 19, 2023 at 12:41 PM Jayraj Anadani <jayrajanadani at spuvvn.edu>
wrote:
> 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
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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
>>
>> _______________________________________________
>> 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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