[QE-users] problems writing file

Dear QE members and users I using " thermo_pw" code for DOS calculations under external pressure, namely I used the command " MUR_LC_DOS". Everything was alright until the nscf calculations which return error message "  Error in routine read_minimal_info (2): problems writing file". Th

Re: [QE-users] Too few bands

Some remarks about your input file: 1) the error message means that the number of bands you specify is not enough to accommodate all the electrons, usually you do not need to specify nbnd in scf/relax calculations (whereas it is needed in bands/dos calculations if you want to span a given rage of

[QE-users] Too few bands

Hello! I am new in QE. After running a simple SCF calculation on the NCI cluster, I got an error message in the output file:  Program PWSCF v.6.6 starts on 14Mar2024 at 23:16:11       This program is part of the open-source Quantum ESPRESSO suite     for quantum simulation of materials; please c

[QE-users] XSpectra: convergence

Dear all, I'm using XSpectra to calculate XAS. Although I got XAS spectra, the calculations were not converged i.e. errors were above the threshold (error) after the iteration reached the maximum. Since SCF calculations were converged, I guess that I'm using proper configurations for XAS calculat