Please tell me that how to calculate the spin-orbit
interaction.
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Do you have a cubic cell?
Don't do VariableCell then, it destroys symmetry.
(check the forces on atoms to be 0)
If you know the exact symmetry of the cell (relative positions of atoms
in the cell) then adjust only lattice constant.
Then the effect of pressure in all direction will change the la
Dear siesters,
I'm trying to calculate bulk modulus and cannot get reasonable
results. I start from some unrelaxed cubic structure and run
VariableCell optimization. I obtain some relaxed structure with
reasonable lattice constant. Then I repeat the same calculations but
set nonzero value of MD.Ta
hello siesta user,
i have some calculations on lo-to splitting. In the manual the version for
lo-to splitting is not with vibra in siesta
so how can i get this package.
also i mail to Tom Archer, but no responce...
plz guide me
Hi Kun Tao,
Maybe your confusion comes from the term "density" which means "density
by unit of energy" in one case (DOS), and "density by unit of volume" in
the other one (LDOS).
Indeed, the DOS is the density of state by unit of energy. In this
case, you dont have any integration along the e
For example, if you're doing a long relaxation, then put the following in
your input file:
MD.UseSaveCG
MD.UseSaveXV
DM.UseSaveDM
DM.MixSCF1
2007/2/28, Riccardo Rurali <[EMAIL PROTECTED]>:
Dear Bipul,
> if the cal. stops without finishing, so is it possible to restart the
> cal. from where i
Dear Siesta user,
Could you tell me the physical meaning of the Local Density Of State?
What is the difference between the LDOS and DOS? When we want to get the
LDOS , we also integrate it between two given energies (similar to that
of the DOS). And what can we get for the LDOS?
Thank you in adva
hello siesta user,
can you tell me where in siesta-2.0.1, i find the patch files for
siesta-2.0
In siesta website it is written that patch files for siesta2.0 is in
siesta2.0.1.
And one more thing is this new version is ready to use in parallel (mpi)
thanks
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