Use 'pw.x -nd 1' to run your calculation
I think that you should read the documentation...
On 16/02/2024 13:00, wangzongyi via users wrote:
Dear all
Thank you for your help, after revise my scf.in file, I am facing
another problem, the program told me that I have too few bands:
Error in rout
Dear ???
I believe you should write "ATOMIC_POSITIONS alat" instead of
"ATOMIC_POSITIONS(alat)"
HTH,
L.
On 16/02/2024 10:35, wangzongyi via users wrote:
Dear all
I am new to QE, I have just tried to test my first calculation file by
using QE6.6. However, the program broke down, I don't w
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Il giorno mar 19 dic 2023 alle
Dear Andrii
1) you cannot make a direct comparison between your NEB computed barrier
and the MD-estimated transition temperature. It is not possible (I
believe) to extract an energy barrier from a single MD run. But you can
make several runs at different temperatures, and extract the barrier
Well, maybe because in your first calculation you had two atoms, and 64
in the second one.You should try to see if multiplying -107.10 by
64/2 improve the comparison
L.
On 16/01/2020 06:23, Pooja Vyas wrote:
Initially I had run my input script with ecut=100Ry and k-points= 11
11 11 1
Dear Pooja,
you should first change the line
"CELL_PARAMETERS (angstrom)"
to
"CELL_PARAMETERS (alat)"
HTH,
Laurent
On 08/01/2020 12:57, Pooja Vyas wrote:
Following is my input file. Since ibrav=0, I removed celldm and gave a
run, but I face the following error:
%%
set
use_masses = .true. in the &path namelist and then specify
fictitious masses, something like 1 for atoms which are free to move
and 1 for the fixed ones.
hope it helps
regards - Pietro
On 21/10/19 10:08, Laurent Pizzagalli wrote:
Dear all,
I encountered a weird and unexpected beha
mething like 1 for atoms which are free to move
and 1 for the fixed ones.
hope it helps
regards - Pietro
On 21/10/19 10:08, Laurent Pizzagalli wrote:
Dear all,
I encountered a weird and unexpected behavior when running a NEB
calculation with QE. In this calculation, several (boundary) at
Dear all,
I encountered a weird and unexpected behavior when running a NEB
calculation with QE. In this calculation, several (boundary) atoms are
fixed. All initial images were provided in the input file, with the
required flags "1 1 1" for mobile and "0 0 0" for fixed atoms. However,
during
