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:Thank you so for your suggestion, I'll try and get back yo you if I encounter some issues.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 evenafter running for a very long time. I hava attached here the inputand 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/usersRegards, 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 = 8 or 10times 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
Hello,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
<<attachment: new-inputs.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
