Hi! Thank you for the reply! In all the tutorials I found it says it is necessary for running NMR calculations in GIPAW afterwards, do you know if I can replace it by any other variable, or just remove it?
kind regards, Magda pt., 17 sty 2025 o 14:13 Paolo Giannozzi <[email protected]> napisał(a): > On 1/17/25 13:51, Magdalena Grochowska wrote: > > > Hi! > > > > I am new to Quantum Espresso, and I wanted to run some basic NMR > > calculations using GIPAW. I have QE xersion 7.3.1, and GIPAW seemed to > > have been installed properly (?) > > However, when I try to run any of the examples provided in GIPAW folder > > (let's say quartz, so the command I use is pw.x -i quartz-scf.in > > <http://quartz-scf.in>), I encounter the following error: > > > > Error in routine read_namelists (1): > > bad line in namelist &system: " spline_ps = .true." (error > > could be in the previous line) > > > > Do you know what the problem might be? > > variable "spline_ps" does not exist any longer > > Paolo > > > > > > kind regards, > > Magda Grochowska-Tatarczak > > > > > _______________________________________________________________________________ > > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > > -------------------------------------------------------------------------------- > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 > >
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
