Re: [QE-users] pw.x - understanding magnetization

Dear Abdul, starting_magnetization is the initial ratio of the number of polarized electrons to the total number of valence electrons for the respective atomic species. Therefore, it ranges from –1.0 (all spins down) through 0.0 (paired spins) to +1.0 (all spins up). It is used to construct

Re: [QE-users] Error compiling QE 7.3

If you type "git --version" what do you get? Paolo On 2/15/24 12:27, Federico Verdicchio wrote: Non si ricevono spesso messaggi di posta elettronica da federico.verdicc...@unicam.it. Informazioni sul perché è importante Dear

Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

Hello, That's the thing - the calculations run as they should, everything is apparently as it should be but the frequencies are shifted significantly. I have done a few other tests of other charged clusters and H2O vs H3O+ and comparison with finite differences calculations and it genuinely

[QE-users] pw.x - understanding magnetization

Hello QE users, I am trying to understand how to appropriately set the |starting_magnetization |value and how to interpret the output related to magnetization in the pw.x. I tested for a simple system (BCC Fe) with various |starting_magnetization |and observed that it doesn't matter. The

[QE-users] Error compiling QE 7.3

Dear All, I'm pretty new to QE and Unix environment in general. Wanting to explore QE I downloaded the source code from their site. The configuration was successful but when trying to compile the program with make I get this error: *Initialised empty Git repository in

[QE-users] under estimate the bandgap in Quantum espresso

I am studying the electronic properties of FeTiO3 using QE when calculating the band structure using 'bands.x' calculation. I obtained the bandgap as 0.01eV but according to references that value is 2.54 eV. i need to know why this is happening. -- The information of this email is

Re: [QE-users] Error compiling QE 7.3

The output of "git --version" is: git version 2.34.1 Il giorno gio 15 feb 2024 alle ore 12:55 Paolo Giannozzi < paolo.gianno...@uniud.it> ha scritto: > If you type "git --version" what do you get? > > Paolo > > On 2/15/24 12:27, Federico Verdicchio wrote: > > > > Non si ricevono spesso messaggi

Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end

Your Ti and O pseudopotential files do not contain atomic wavefunctions. When using Hubbard U with the "ortho-atomic" option, atomic wavefunctions are required, also on atoms without a Hubbard U term, I think. With "atomic" option, it should work. Paolo On 14/02/2024 07:22, 임용식 wrote:

[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x

Dear Thermo_pw/Phonon users, I am working with Thermo_pw version 1.5 compatible to QE 6.7 Max. Can anyone let me know how can I manually set: zasr='crystal', loto_2d=.true., while doing a 'mur_lc_t' calculation using thermo_pw.x. It appears to me that the default value of q2r.x for thermo_pw is