Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

Dear Parveen Rawal AFAIK, an effective and correct way to deal with the crossing of different spin surfaces in ground state calculations is to calculate the whole path twice, using both spin states, in order to evaluate where the crossing happens. I suppose you cannot constraint

[QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

Dear All, I have a general question regarding NEB input. I want to study a system in which there are two intermediate images with different magnetic sites. For these sites, I wish to specify different starting magnetizations for different NEB images. How can I mention different starting

[QE-users] Error when performing HSE calculations

Dear all, I am trying to perform HSE calculations for a transition metal dichalcogenide system. When the first scf run finishes, the code crashes with an error: Error in routine ZPOTRF (1): Cholesky failed in invchol.

Re: [QE-users] the magnetic anisotropy energy

Dear Imane Each system is a bit specific and you should test the variation of MAE with respect to the number of (scf and nscf) k-points. nscf k-points is probably the most crucial since it involves SOC. For a simple surface I would say that a minimum of 70x70 kpoints is necessary. But you

[QE-users] the magnetic anisotropy energy

Dear Cyrille I would calculate the magnetic anisotropy energy (MAE) as a function of the number of atomic layers N using the force theorem in quantum espresso for Fe/Au(111). I already, know the steps of how to calculate it, but how do I get the right magnetic anisotropy energy .there are

Re: [QE-users] Changing functionals parameters

Thank you so much! That's what I needed to know. Best regards, Ricardo Em qui., 15 de dez. de 2022 às 07:09, Fabrizio Ferrari Ruffino < fafer...@sissa.it> escreveu: > Hi Ricardo, > I don't know well the rVV10 functional, however, as it is implemented now > in QE, the b_parameter is set to 15.7

Re: [QE-users] new hubbard U syntax in QEv7.1

Dear Geng, Please check this thread: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html > Is there a step by step tutorial for modifying the pseudopotential? Good idea, we will do that for the next QE release. HTH Iurii -- Dr. Iurii TIMROV Senior Research

[QE-users] new hubbard U syntax in QEv7.1

Dear QE users, I am running a QE job using the QE-v7.1. In the input, I would like to add the Hubbard U on the 4f orbital of Ce, So I added following lines using the new QE syntax, HUBBARD (ortho-atomic) U Ce-4f 4.5 However, pw.x complains that:

Re: [QE-users] Blue moon ensemble calculations in quantum espresso

There are many plans for new features, but not as many people realizing those plans ... meta-dynamics together with first-principle MD is computationally heavy and I am not sure that there is a lot of interest for it, so I do not expect that it will be available soon Paolo On 14/12/2022

Re: [QE-users] Changing functionals parameters

Hi Ricardo, I don't know well the rVV10 functional, however, as it is implemented now in QE, the b_parameter is set to 15.7 whenever a MGGA term is present. However, if you want to change the b_parameter, just go to line 933 of Modules/funct.f90 and set the value you want. Then of course