1) please include your affiliation to the message, as usually done by all
people taking part to this forum
2) I would use more meaningful and explanatory subjects, this usually results
in a faster and more appropriate answer
This being said, the code is complaining because a run with calculatio
This may be due to variation in prefix name.
Check the given link for reference
https://www.researchgate.net/post/How_to_resolve_the_problem_of_error_in_routine_pw_readfile_and_error_openning_XML_data_file
Also, check that the outdir where all the wfcs are stored lies in the same
directory.
On
i have an error while running band structure calculation for InSb. i need a
clarification
insb.band.in
Description: Binary data
insbbandout
Description: Binary data
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Dear Yasmin,
it's impossible to get this error message:
%
Error in routine read_cards (4):
species S2 in ATOMIC_POSITIONS is nonexistent
%
from this input:
ATOMIC_POS
Hi Yasmin
in &system you should specify the lattice constant of your cell
for example add
celldm(1) = alat_in_bohr_units
atomic positions it is advised to specity units, in your case I guess
coordinates are in alat units so
ATOMIC_POSITIONS {alat}
and the units of CELL_PARAMETERS are a
Hai, everyone i am working with quantum espresso. when i am working there
is a error .how can i solve the problem
cds.scf.in
Description: Binary data
output
Description: Binary data
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