[QE-users] a problem with spline_ps = true

[Magdalena Grochowska]

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 <paolo.giannozzi at uniud.it>
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
> >
> >
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
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