Hi Bupul,
That means that your cell is under pressure !!
So you should, if its necessary (that depends on the problem you are dealing
with !!), to perform variable cell calculation,
Where you can choose the target pressure !! (enough small)
Cheers,
Imad
- Message d'origine
De :
Hello Bipul
if you calculate some bulk material, (i dont know what sms means), the
unit cell seems to be to small, so you get an pressure outwards. Try to
increase your unit cell or use DM.VariableCell T
Marcel Mohr
hello Siesta user,
I am doing calculation on SmS. When the siesta run completes, then in the
output file sms.out, it is written that
Pressure (total) = 0.538804 kBar , at the end of the file
Does it means that we are doing calculation not at zero pressure but at this
pressure??
Hello Simon.
I am looking for the simplest way to plot the wavefunction obtained by a
siesta calculation. Is there some program which allows to plot the wavefunction
at a selected k-point?
Yes, there is. It is called Denchar, it's
distributed with Siesta and it's located in the
Util direc
Dear Siesta Users,
I am looking for the simplest way to plot the wavefunction obtained by a
siesta calculation. Is there some program which allows to plot the wavefunction
at a selected k-point?
Thanks a lot for any suggestion,
best regards,
Simon M.-M. Dubois
PhD Student
University of Louva
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