You should inquire with GIPAW developers. As far as I remember, I
removed it because there was no evidence that it was needed any longer
Paolo
On 1/17/25 14:17, Magdalena Grochowska wrote:
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.gianno...@uniud.it
<mailto:paolo.gianno...@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>
> <http://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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> The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military
aggression, and indiscriminate warfare.
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
--
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 users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
