[QE-users] Role of ecutwfc and ecutrho in optimization - Reg

of doing things are better way 1 or way 2 ? with thanks Singaravelan T R I also tried with other compound, that shows the same trend as above. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https

[QE-users] Doubt regarding vc relax and relax - Reg

Dear all, Thanks for the reply. From the reply. I understood that if I am very sure about lattice parameter from experimental XRD. Then I can proceed with relax. If I am unsure about lattice parameter then I should proceed with vc-relax. Is that correct? with thanks, Singaravelan T R

[QE-users] Doubt in performing vc relax and relax - Reg

are in context of bulk systems like silicon. with thanks, Singaravelan T R ___ 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

[QE-users] Essential of doing vc-relax - regarding

? with thanks, Singaravelan T R Research Scholar, University of Madras ___ 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

[QE-users] Calculations converged in QE - 6.0 version is not converging in QE-6.7max version - Reg

Dear all, I am working with Bi2Se3 compound and I am performing slab calculation. three quantum layer calculations using 6.0 version gives the desired result while performing scf calculations. Whereas the same calculation(Same input file and same UPF) in version 6.7max is not converging. On

[QE-users] Doubt regarding the k - points between scf and nscf

-point as 4×4×4 Then in case of 'nscf' the k -point should be 8×8×8. Is it correct or wrong or when I can double the k ?point. With thanks Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users

[QE-users] Doubt regarding the k - points between scf and nscf

Then in case 'nscf' the k -point should be 8×8×8. Is it correct or wrong or when I can double the k ?point. With thanks Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

[QE-users] How to optimize degauss and K point - reg

My question how to find which smearing is better. Or it depends on type of material which we use. With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https

[QE-users] Error while giving make gipaw - Reg

.o' failed make[1]: *** [metadyn.o] Error 1 make[1]: Leaving directory '/home/sky/q-e-qe-6.5/clib' Makefile:213: recipe for target 'libs' failed make: *** [libs] Error 1 with thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] Formation energy calculation of silicon - Reg

Dear all, I want to calculate the formation energy of silicon using quantum espresso , can you tell me the procedure or things I have to learn . With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

[QE-users] Doubling the k points for nscf calculation - Reg

field (scf) calculation. After optimization only we do nscf calculation. With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum

[QE-users] Smearing in metals - what are metals in the context of Quantum espresso - Reg

or elements from s and p block also like Al, Sr etc.* *Is it mean we cannot apply smearing to Non metals and metalloids in the periodic table.* With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

[QE-users] Convergence test for ecutrho - Reg

of ecutrho? that is: 8 times the ecutwfc or 12 times the ecutwfc . To find that do I need to run any convergence test for ecutrho like doing for ecutwfc?* *With thanks* Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

[QE-users] Doubling the k points - Reg

Dear sir, For example say :Si. For that I have done the proper convergence test and my convergence says using my brain I am not doing blindly sir . It is 4 4 4 0 0 0 and is fit for the scf calculation. *My question is: For nscf calculation will I need to double the k points or not?* *Or there any

[QE-users] Doubling the k points - reg

? With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Calculating formation energy - reg

Dear all, I would like to know how to do formation energy calculation in Quantum espresso for the case of si and GaAs. Can you please help me with this. With thanks Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum

[QE-users] Naming the pseudopotential - reg

by this n and nl in naming the pseudopotential files. With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

[QE-users] formation energy calculation in QE - Reg

, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users