Re: [QE-users] Interpretting projwfc.x output

I'd like to add that the order described in the documentation does not apply to the total angular momentum, only spherical harmonics. It is not clear from the documentation what the order will be for noncolinear computations with spin orbit. Thanks, Miles Johnson Applied Physics Phd Candidate

Re: [QE-users] Interpretting projwfc.x output

Thank you for the response, but I was asking for clarification on the documentation. In other words, I read the documentation and I think I'm interpreting it correctly but I'm looking for confirmation. Thanks, Miles From: Paolo Giannozzi Sent: Thursday,

Re: [QE-users] Interpretting projwfc.x output

The ordering of spherical harmonics is given in the code documentation, notably here: https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100 Paolo On 17/11/2022 21:23, Johnson, Miles R. wrote: Hi all, I'm trying to interpret the m labels in the output files. For collinear,

[QE-users] Interpretting projwfc.x output

Hi all, I'm trying to interpret the m labels in the output files. For collinear, spin-unpolarized, the projected dos is written PDOS_m. I would like to confirm that the m here labels real spherical harmonics https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics

Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value

Dear Mahmoud Payami, > 2022/11/17 23:21、Mahmoud Payami Shabestari via users > のメール: > > After the first scf, I get the error message: > > ERROR(FoX) > xml_AddAttribute: Invalid character in value Please provide your input file so that we can investigate what is going on. 西館数芽 Kazume

Re: [QE-users] Compile QE 6.8

On 11/17/22 11:57, Riccardo Piombo uniroma1 via users wrote: However, when I try to launch a pw.x job the terminal says that there's no executable with that name! (I checked the path to the pw folder and the fact that the pw.x file actually exists) if the terminal says "there is no

[QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value

Dear QE Users and Developers, I am doing a "relax" calculation using QE-7.1 with "ibrav=0" giving explicitly the values for CELL_PARAMETERS. After the first scf, I get the error message: ERROR(FoX) xml_AddAttribute: Invalid character in value I googled for this message and found the

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

On 11/17/22 14:52, Abdeslam Houari via users wrote: However, I don't know if it's possible to use different PPs for different atoms.  a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for atom 2? I did test this before ! it is possible to use PPs generated for different XC functionals. The

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

You can, by setting input_dft, but it is not necessarily a good idea. You introduce an inconsistency for no specific gain. It is however done routinely, e.g. for hybrid functional or semi-local VdW corrections when pseudopotential with the corresponding functional are not available. cheers

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

I agree, the charge density is the one of the total system, so that from "input_dft" it is not possible.However, I don't know if it's possible to use different PPs for different atoms.  a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for atom 2? I did test this before ! Abdesalem Houari 

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

No, this would make no sense. The density functional is applied to the total charge density, no to the atoms. regards On 17/11/2022 13:56, Jibiao Li wrote: Dear all, I have a simple question about using "input_dft". Is it possible to use different input_dft for different types of atoms in

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

No, definitely not... You cannot use exchange and correlation in an atom-dependent way. The only way I can think to introduce local, atomic-like corrections in QE is to use DFT+U. HTH Giuseppe Quoting Jibiao Li : Dear all, I have a simple question about using "input_dft". Is it

[QE-users] Is it possible to use different input_dft for different types of atoms

Dear all, I have a simple question about using "input_dft". Is it possible to use different input_dft for different types of atoms in a system? In this way, the system can be accurately described for some reasons. Regards Jibiao Li Department of Materials Science and Engineering Yangtze

Re: [QE-users] Compile QE 6.8

Hi Riccardo LD_LIBRARY_PATH is an environmental variable which contains the paths where to look for during execution when dynamical libraries are needed. So after compilation (which you did smoothly I guess), just locate the file libmkl_scalapack_lp64.so. Type from shell: locate

Re: [QE-users] Compile QE 6.8

Thanks a lot for your replies, First I have implemented the correction as suggested by prof. Paulatto. However, when I try to launch a pw.x job the terminal says that there's no executable with that name! (I checked the path to the pw folder and the fact that the pw.x file actually exists)

[QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1

hello you may have a look at this tutorial. https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7 Exercise 3 deals with fcc Ni. Hope it can be useful Pietro Da: users per