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.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno sab 16 mar 2024 alle ore 22:45 Saiyed Tasnim Md Fahim < sfa...@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 > 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.cant...@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.cant...@spin.cnr.it <giovanni.cant...@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 < >> sfa...@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$> >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!uHeu46wuGTYOEVDT0_V9s92ksXMy-0mbaezxExpDSYHQ7RiP0fPUrWo0ZpZ_1BDUcfbWaoy76a1xhBwsJ_ARuyERRL04$> >> >> _______________________________________________ >> 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@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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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