On 2024-09-08 01:32, Bhargab Kakati wrote:
Dear Omar A. Ashour,Thank you so much for your detailed guidance to tackle the issue. I will take a step back and re-implement the input parameters as per your suggestions and try to run the calculation again. Regards, Bhargab On 8 Sept 2024 1:20 am, "Omar A. Ashour via users" <[email protected]> wrote:Be careful translating VASP input files directly into QE because the implementation details can differ, so just converting the units isn’t enough. electron_maxtep = 3000 —> if you can’t converge in a couple hundred steps, you should really take a step back and assess what your system is doing. Your calculation did 628 steps, and the SCF accuracy was all over the place--the last step is ~2 Ry. Something is clearly wrong. Increasing your cutoff to at least 60 Ry will possibly fix your convergence problems. VASP’s PAW sets are incredibly soft; you can’t just convert their cutoff to Ry and expect it to work with a different pseudopotential. Read the UPF files for your pseudos: Ga has a suggested cutoff of 60 Ry, and that’s the minimum you should use. Other notes: * Your pseudos are wrong. QE implements SOC differently than VASP. You need to use fully relativistic pseudos. * If this is metallic, use cold smearing with a larger degauss; your k-grid is somewhat coarse. It will probably help convergence, too. * conv_thr is very large; there is no good reason to go above the default 1e-6 for a cell of this size, and you may need to go lower depending on what you’re trying to do. Note that QE’s implementation is different from VASP’s, see equation A7 in this paper, and I believe it’s missing a factor of V^2/2 with V the cell volume. * for_conv_thr is far too large; again, don’t go above the default unless you have a good reason. If I recall correctly, QE applies the force convergence criteria to each component, whereas VASP applies it to the magnitude of the force, which is something to be aware of. * It won’t make a difference here for this system, but if you use ibrav=0 you should have more decimal places in your CELL_PARAMETERS card (10 or so) or the symmetry analysis may not work properly. You’re relaxing a noncolinear magnet, so due to the complicated energy landscape, you should expect more difficult convergence, even with a proper input file. Best, Omar A. Ashour UC Berkeley On Sep 7, 2024 at 1:53:16 AM, Bhargab Kakati <[email protected]> wrote: On 2024-09-05 23:58, Bhargab Kakati wrote: Thank you so for your suggestion, I'll try and get back yo you if I encounter some issues. Regards, Bhargab On 5 Sept 2024 5:13 pm, [email protected] wrote:Dear Kakati, I think you need to apply same condition for ecut and ecutrho when using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8or10 times ecut. Sunday. Quoting Bhargab Kakati <[email protected]>:Dear experts, I am trying to relax my alloy system but it is not convergingevenafter running for a very long time. I hava attached here theinputand outputs of the run. Any help in resloving the issue would behighly appreciated. Regards, Bhargab Kakati_______________________________________________ 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 [1]) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/usersThank you so for your suggestion, I'll try and get back yo you if I encounter some issues. Regards, Bhargab On 5 Sept 2024 5:13 pm, [email protected] wrote:Dear Kakati, I think you need to apply same condition for ecut and ecutrho whenusing ultrasoft potential to PAW pseudopotential i.e ecutrho = 8or10 times ecut. Sunday. Quoting Bhargab Kakati <[email protected]>:Dear experts, I am trying to relax my alloy system but it is not convergingevenafter running for a very long time. I hava attached here theinputand outputs of the run. Any help in resloving the issue would behighly appreciated. Regards, Bhargab Kakati_______________________________________________ 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 [1]) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/usersHello, I tried to relax my system bu increasing ecutrho = 8 times of ecut and also changed the pseudopotentials too. It is still not converging. I have attached the new input and output files here. Regards, Bhargab _______________________________________________ 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 [1]) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/usersLinks: ------ [1] http://www.max-centre.eu Dear Omar A. Ashour,Thank you so much for your detailed guidance to tackle the issue. I will take a step back and re-implement the input parameters as per your suggestions and try to run the calculation again.Regards, BhargabOn 8 Sept 2024 1:20 am, "Omar A. Ashour via users" <[email protected]> wrote:Be careful translating VASP input files directly into QE because the implementation details can differ, so just converting the units isn’t enough.electron_maxtep = 3000 —> if you can’t converge in a couple hundred steps, you should really take a step back and assess what your system is doing. Your calculation did 628 steps, and the SCF accuracy was all over the place--the last step is ~2 Ry. Something is clearly wrong.Increasing your cutoff to at least 60 Ry will possibly fix your convergence problems. VASP’s PAW sets are incredibly soft; you can’t just convert their cutoff to Ry and expect it to work with a different pseudopotential. Read the UPF files for your pseudos: Ga has a suggested cutoff of 60 Ry, and that’s the minimum you should use.Other notes:Your pseudos are wrong. QE implements SOC differently than VASP. You need to use fully relativistic pseudos. If this is metallic, use cold smearing with a larger degauss; your k-grid is somewhat coarse. It will probably help convergence, too. conv_thr is very large; there is no good reason to go above the default 1e-6 for a cell of this size, and you may need to go lower depending on what you’re trying to do. Note that QE’s implementation is different from VASP’s, see equation A7 in this paper, and I believe it’s missing a factor of V^2/2 with V the cell volume. for_conv_thr is far too large; again, don’t go above the default unless you have a good reason. If I recall correctly, QE applies the force convergence criteria to each component, whereas VASP applies it to the magnitude of the force, which is something to be aware of. It won’t make a difference here for this system, but if you use ibrav=0 you should have more decimal places in your CELL_PARAMETERS card (10 or so) or the symmetry analysis may not work properly.You’re relaxing a noncolinear magnet, so due to the complicated energy landscape, you should expect more difficult convergence, even with a proper input file.Best, Omar A. Ashour UC BerkeleyOn Sep 7, 2024 at 1:53:16 AM, Bhargab Kakati <[email protected]> wrote:On 2024-09-05 23:58, Bhargab Kakati wrote:Thank you so for your suggestion, I'll try and get back yo you if I encounter some issues. Regards, Bhargab On 5 Sept 2024 5:13 pm, [email protected] wrote: > Dear Kakati, > > I think you need to apply same condition for ecut and ecutrho when > > using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or > 10 > times ecut. > > Sunday. > > Quoting Bhargab Kakati <[email protected]>: > >> Dear experts, >> >> I am trying to relax my alloy system but it is not converging even > >> after running for a very long time. I hava attached here the input > >> and outputs of the run. Any help in resloving the issue would be > >> highly appreciated. >> >> Regards, >> Bhargab Kakati > > _______________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users Thank you so for your suggestion, I'll try and get back yo you if I encounter some issues. Regards, Bhargab On 5 Sept 2024 5:13 pm, [email protected] wrote: > > Dear Kakati, > > I think you need to apply same condition for ecut and ecutrho when > using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or > 10 > times ecut. > > Sunday. > > > Quoting Bhargab Kakati <[email protected]>: > > > Dear experts, > > > > I am trying to relax my alloy system but it is not converging even > > after running for a very long time. I hava attached here the input > > and outputs of the run. Any help in resloving the issue would be > > highly appreciated. > > > > Regards, > > Bhargab Kakati > > > _______________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/usersHello,I tried to relax my system bu increasing ecutrho = 8 times of ecut andalso changed the pseudopotentials too. It is still not converging. I have attached the new input and output files here. Regards, Bhargab _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
Dear Omar A. Ashour,As per your suggestions, I have made few changes in the input file and tried to relax my structure again. this time I got improved "estimated scf accuracy < 0.00002101 Ry" but still it hasn't converged in even 895 iterations. I have attached the input and output files here for your convenience.
Regards, Bhargab
<<attachment: new-inputs-2.zip>>
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
