On Tue, Mar 19, 2019 at 3:51 PM Pacome NGUIMEYA
wrote:
Dear Paolo,
> I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error
> message.
>
I did the same and it works for me
Paolo
I moved back to QE-6.1 and I was able to calculate the DOS. I ran the
> SCF calculation first, followed
Dear all,
I am trying to generate PAW pseudopotentials with the ld1.x code.
However, I am not sure what kind of information I can get by plotting
and analysing the chi and beta functions. How can I use these plots to
improve the pp generation, e.g. is there a "ideal" way these functions
Hello,
Is it possible to ignore the previous step's converged wave function and use
the startingwfc algorithm at every step when doing QM-MD in pw.x? I have looked
through the documentation and could not anything that looked like the correct
option.
Thank you for your help,
Ben Nebgen
Dear Paolo,
I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error
message.
I moved back to QE-6.1 and I was able to calculate the DOS. I ran the
SCF calculation first, followed by the NSCF calculation (with smearing,
degauss value and shifted k-points 9 9 1) afterward I ran the
Dear Ernane
Is there a way of estimating this Jellium contribution and somehow discount
it from the total energy?
Is this necessary?
Periodic boundary conditions are fantastic for a lot of things (FFT,
plane waves, scaling, etc,), but particular care, which is not
necessary in the
Dear Yasmin
in the output there are these lines
DEPRECATED: no units specified in ATOMIC_POSITIONS card
and
Warning: card K_POINTS(AUTOMATIC) ignored
Warning: card 12 12 12 0 0 0 ignored
which seem to be unrelated to your input
could you check please. It would be also useful to have a look
when i am running band structure for InSb. i have error "error opening xml
data file". i attached my input and output file
insb.band.in
Description: Binary data
insbbandout
Description: Binary data
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