[QE-users] Convergence not achieved

Tue Mar 19 22:15:45 CET 2024

Hello. I have attached the output file that was generated previously.
Sincerely,
Saiyed Tasnim Md Fahim,
Ph.D. Student,
Environmental Engineering,
University of Southern California.

On Mon, Mar 18, 2024 at 3:40 AM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Dear Saiyed,
> it is better if next time you also include output, just to understand what
> is not converging.
>
> In this case:
> i) for convergence issues of the electronic self-consistent cycle, you
> should always try to reduce mixing_beta to 0.3, 0.1, 0.05 ...
>
> ii) before running ANY calculations, mostly if you're dealing with a
> material that is novel for you, it is quite a good practice to visualize
> your structure.
> I'm not expert about this material, however what I can notice is that, if
> you're running the same calculation as that you described in your first
> email,
> that is, 3 layers of calcite, I cannot see three layers but just one and
> the one I see I suspect does not resemble that much to the models in the
> paper you mention.
> You could figure out that you're likely not simulating three layers, by
> looking at your coordinates: the z coordinates range from 0.46234
> to 0.53766, so they span an
> interval 0.07532 wide. Because these are crystal units, this in Angstrom
> is 0.07532 *  43.2578.... Ang ~ 3.258 Ang. It is quite unlikely that three
> layers of any material
> (even graphene. the flattest you can think about) are just 3 Ang thick.
>
> Giovanni
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> <https://urldefense.com/v3/__http://www.researcherid.com/rid/A-1951-2009__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7HsZMZjS$>
> Web page: https://sites.google.com/view/giovanni-cantele/home
> <https://urldefense.com/v3/__https://sites.google.com/view/giovanni-cantele/home__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7J3dvwqD$>
>
>
> Il giorno sab 16 mar 2024 alle ore 22:45 Saiyed Tasnim Md Fahim <
> sfahim at usc.edu> ha scritto:
>
>> Dear Dr. Cantele,
>>
>> Thank you for your response.
>> I tried the steps that you mentioned. However, it still didn't converge.
>> I am following this paper as the benchmark :
>> https://doi.org/10.1016/j.cej.2024.148940
>> <https://urldefense.com/v3/__https://doi.org/10.1016/j.cej.2024.148940__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7Eif8pRV$>
>>
>> I have used the norm conserving pseudopotentials from Pseudodojo website
>> as USPP/PAW wasn't implemented for TS dispersion. I used the ASE (atomic
>> simulation environment) to generate the atomic positions of the 2x2
>> supercell.
>>
>> I have attached the new input file with this mail. Could you please tell
>> me if any parameters I have missed or need to be changed or removed? Thank
>> you.
>>
>>
>> Sincerely,
>> Saiyed Tasnim Md Fahim,
>> Ph.D. Student,
>> Environmental Engineering,
>> University of Southern California.
>>
>>
>> On Wed, Feb 28, 2024 at 12:27 AM Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> Dear Saiyed,
>>>
>>> when convergence issues show up there are several tricks you might
>>> consider, one of these is certainly reducing mixing_beta,
>>> another could be increasing degauss.
>>>
>>> However, before trying any trick to cure a calculation particularly
>>> difficult to converge, as a rule of thumb the first step is to
>>> check your input file parameters including cut-off, k-point grid,
>>> degauss, GEOMETRY, pseudopotentials, etc.
>>>
>>> After a quick look to your input file I can notice:
>>> - an incredibly huge value of degauss (1d-1 Ry = 0.1 Ry = 1.36 eV, this
>>> would smear even the band gap of silicon I think)
>>> - a mixing beta of 0.6, actually the advise of reducing it in cases of
>>> difficult convergence is meant to go down to even 0.1 or 0.05
>>> - but MOST IMPORTANTLY you specify ATOMIC_POSITIONS in crystal units,
>>> that are usually expected to be numbers in the range
>>> [-1,1] because in units of the lattice vectors there should be no reason
>>> to specify the position of an atom in a unit cell far apart from the
>>> origin. On the other hand, the numbers in your input file seem to
>>> indicate that you're actually giving the positions in Angstrom, because
>>> they are
>>> huge. If you try to visualize your input file using, for example
>>> XCrysDen, you can easily see atoms at incredibly huge distances. The
>>> geometry
>>> becomes much more reasonables if you replace "crystal" with angstrom.
>>> After doing that, recheck the geometry (with XCrysDen) to understand if it
>>> is
>>> what you expect or if there are still issues, before running any
>>> calculation.
>>>
>>> Giovanni
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
>>> Phone: +39 081 676910
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> <https://urldefense.com/v3/__http://www.researcherid.com/rid/A-1951-2009__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARu6Qgfu-r$>
>>> Web page: https://sites.google.com/view/giovanni-cantele/home
>>> <https://urldefense.com/v3/__https://sites.google.com/view/giovanni-cantele/home__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARuypOJcP_$>
>>>
>>>
>>> Il giorno mer 28 feb 2024 alle ore 08:41 Saiyed Tasnim Md Fahim <
>>> sfahim at usc.edu> ha scritto:
>>>
>>>> Dear users,
>>>> I am working with calcite in Quantum Espresso 7.1. I want to perform a
>>>> vc-relax calculation for 3 layers of calcite but after 100 iterations
>>>> convergence is not achieved. I changed the mixing beta but it did not work.
>>>>
>>>> I have attached the input file with this mail. Kindly let me know how I
>>>> should proceed for both the convergence.
>>>>
>>>> Sincerely,
>>>> Saiyed Tasnim Md Fahim,
>>>> Ph.D. Student,
>>>> Environmental Engineering,
>>>> University of Southern California.
>>>> _______________________________________________
>>>> The Quantum ESPRESSO community stands by the Ukrainian
>>>> people and expresses its concerns about the devastating
>>>> effects that the Russian military offensive has on their
>>>> country and on the free and peaceful scientific, cultural,
>>>> and economic cooperation amongst peoples
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARu28Aj1dA$>
>>>> )
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARuyERRL04$>
>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (
>>> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARu28Aj1dA$
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>>
>>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARuyERRL04$
>>
>> _______________________________________________
>> 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
>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7LGFjQDO$>
>> )
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7JYECikD$>
>
> _______________________________________________
> 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 (
> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7LGFjQDO$
> )
> users mailing list users at lists.quantum-espresso.org
>
> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!r1pZrRBGW_RDGHmDUSFidid7lYCQWCkYZYeM4Q-Vf7ZFtlE3e3KJbJhvaAblZAi_OMy8M-qHISC5BTbIfDcm7JYECikD$
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240319/fcb75fa0/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: calcite_314.vcrelax.out
Type: application/octet-stream
Size: 96735 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240319/fcb75fa0/attachment.obj>