[QE-users] Zero occupations of Hubbard levels

Hi, I'm trying DFT+U calculation with spin orbit and noncollinear. However the current working version is giving the "Hubbard manifold with zero occupations is not allowed" error. Then I downloaded the developed version. It is not giving any error anymore but occupation of hubbard levels are

Re: [QE-users] FoX: xml_AddCharacters Error

Both files work for me Paolo On 2/6/23 12:46, Mr. Sheharyar Pervez RA FES wrote: I am not sure if that's the case. Of the two attached files doing an scf calculation on si.in does return an xml file but the other one returns the error mentioned above.

[QE-users] Error during bands calculation

Dear QE community, I am facing an error during a bands calculation in pw.x. I did an scf and nscf for the system. Then, while using doing bands, I am getting the following error: Error in routine angle_rot (1): problem with the matrix Could anyone please tell me why I am getting this error

Re: [QE-users] bad line in namelist & control: "/"

It is impossible to tell, as you do not provide your input. kind regards On 2/6/23 10:26, AISWARYA CHANDRAN wrote: I am calculating the band structure of a compound using quantum espresso in a user account of a cluster. I have submitted pw_bands.in file , scf.in

[QE-users] bad line in namelist & control: "/"

I am calculating the band structure of a compound using quantum espresso in a user account of a cluster. I have submitted pw_bands.in file , scf.in file and bands.in file. The output shows the error bad line in namelist & control: "/" The same job i submitted in my local machine using the command

Re: [QE-users] FoX: xml_AddCharacters Error

Hello It's most likely a bug, hopefully one of those that were fixed in the newer versions. Regards - Pietro Il 6 feb 2023 9:20 AM, "Mr. Sheharyar Pervez RA FES" ha scritto: When running an scf calculation on QE 6.4.1, I get the following from FoX: ERROR(FoX) xml_AddCharacters: Invalid