[QE-developers] reading namelist error

[Paolo Giannozzi]

On Tue, Feb 4, 2020 at 3:22 PM Zan Yang <yangz163 at mcmaster.ca> wrote:

I'm now using quantum espresso v6.2 on windows 10 (parallel). When running
> bands.exe, the program crashed
>
[...]
>
     reading bands namelist
> [...]
> &BANDS
>      outdir = './outdir'
>      prefix = 'GeTe'
>      filband = 'GeTebands.dat'
> /
>
> I've tried
> (1)using "-inp inputfile"
>

in the output you showed, you were running OpenMP,  not MPI
parallelization, so this is not useful

(2)changing "BANDS" into "bands"
>

namelists are case-insensitive


> (3)changing "&BANDS" into "&input"
>

no, it's &bands

(4)delete all the blanks
>

blanks are ignored. Unless they are not blanks ... characters that are not
what they look, or that you do not see, are a frequent source of trouble
with namelists. Beware in particular quotes.

(5)running on other machine
>

always Windows?

(6)running on linux
>

v.6.2 works for me with your input on linux and (old) intel compiler. Just
tried.

(7)even copy others successful code (with permission) to run the test
> but none of the methods work, I kept getting this error.
> Please help me to solve this problem.
>

namelists can be tricky. Try an empty namelist (it will give an error but a
different one). Try old-style namelist  syntax: &bands ... &. Leave an
empty line at the end (lack of it is also sometimes a source of trouble).

Paolo

>
> Sincerely yours,
>
> *Zan Yang*
>
> Graduate Student
>
> Chemistry and Chemical Biology
>
> McMaster University
> A.N. Bourns Science Building, Room 436
> 1280 Main St. West.
> Hamilton, ON L8S 4L8
>
> location: ABB 436
> phone: (905)818-7623 <+19058187623>
> email: yangz163 at mcmaster.ca
>
>
> *McMaster University* | Brighter World
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> developers at lists.quantum-espresso.org
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>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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