There is nothing wrong in your input, so you should verify that
1. the specific QE version you are running can understand your input
(some newer variables are not read by older codes)
2. there are no characters that should not be there: Windows ' or ",
ctrl-something, CR/LF, tabs, ...
3. the file does not end with the "/" but there is a CR at the end
(shouldn't make any difference but with some compilers the namelist
doesn't like "/" as last character)
4. your MPI library is not confused by input redirection ("<"): just try
"-in input-file"
Paolo
On 14/10/2024 17:57, Ben Gade via users wrote:
Dear users,
I’ve been trying to create a fatband plot of my material following the
tutorial shown here: k-resolved DOS • Quantum Espresso Tutorial
(pranabdas.github.io) <https://pranabdas.github.io/espresso/hands-on/kpdos>
Using the suggested input for projwfc.in and executing projwfc.x I get
the following namelist error:
“
Error in routine do_projwfc (1):
reading projwfc namelist
“
my input file looks as follows:
&PROJWFC
outdir = '.'
prefix = '0p_fatband'
degauss = 0.036748
DeltaE = 0.005
kresolveddos = .true.
/
I know from the documentation that this error is caused by misspelling/
wrong input values for parameters – but I just cant figure out what’s
wrong with this input file? I cross-checked the spellings & input values
with the documentation at *MailScanner has detected a possible fraud
attempt from "www.quantum-espresso.org" claiming to be* projwfc.x: input
description (quantum-espresso.org) <https://www.quantum-espresso.org/
Doc/INPUT_PROJWFC.html>, removed tags which were left at their default
values in the hope that might fix it..
I am now hoping that somebody who has done these calculations before
might be able to spot the error.
Thank you in advance - I appreciate your help!
Best wishes,
Ben Gade
Chemistry PhD Student @ University of St Andrews
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
