Dear all
Hello.
My question is related to how to use wannier90.
In "wannier90.win" file, I heard that as the value of "num_iter(tag in
wannier90.win)" is higher, spread of Wannier function(=WF) is gradually lower
in wannier 90.
Q1) If so, is this procedure that minimize the spread of WF
_
I have attached the input and output files herewith. Kindly help me in
troubleshooting this issue.
Im using quantum_espresso-6.8 and openmpi-5.0.3 compiler.
Thanks regards
Suraj
Research student,IIT kharagpur
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An embedded and charset
Dear experts and users,
I wanted to visualize the trajectory obtained from a vc-md calculation.
Hence I have used cp.x first for sio2.cp.in file and later cppp.x for cp.in
file. Although cp.x run was successful, I encountered the error 'Error
reading namelist ' while using cppp.x . I searched
Dear Minoru,
Thank you very much for this clarification! I finally understand it now!
I have now tested my example and saw that there is no difference between
a 10 angstrom vacuum region and a 20 vacuum region on either side of my
slab. This is good news for me for my future calculations!
Nevermind, my monitor was playing tricks on me.
The actual problem is the line just before "ATOMIC_POSITIONS" which is
not empty, but contains several TAB characters. Remove it and the input
will work
hth
On 15/07/2024 09:49, Lorenzo Paulatto wrote:
Hello,
if I understand correctly, you
Hello,
if I understand correctly, you used the dash character «—» instead of
minus sign «-» in many places all over the file.
On 15/07/2024 08:05, Suraj P wrote:
Dear QE users,
Im trying to do a relaxation calculation of a Copper unit cell doped with
Nickel. 75 % of the atoms are doped
Dear Suraj, it's not a "MPI error": it is an error reading the input
data, notably one of the "cards". There is nothing obviously wrong in
your data, but consider that errors can be produced by bad characters,
DOS CR-LF characters, missing EOL (end-of-line) in the last line, ...
PAolo
On
Dear QE users,
Im trying to do a relaxation calculation of a Copper unit cell doped with
Nickel. 75 % of the atoms are doped with Nickel and the remaining atoms are
Copper.
During the vc-relax calculation, Im getting an error message as follows, and
the calculation gets automatically
