If I want to do some calculations for something adsorbed on the metal
surface, do you mean that it is impossible for me to use the OrderN method?
That's right. Although, 100 atoms is not that much and you won't see big
difference in calculation time by OrderN vs. Diagonalization.
Emma:
at first sight, your problem is due to inconsistency
in the lattice vectors and atomic coordinates.
You can define the vectors in hexagonal structure
in many ways, starting with
LatticeConstant 3.985 Ang
and then
%block LatticeParamet
If I want to do some calculations for something adsorbed on the metal
surface, do you mean that it is impossible for me to use the OrderN method?
Oleksandr Voznyy wrote:
> What is your system?
> This might be due to very small (or 0) bandgap.
> OrderN method works only for big bandgaps.
What is your system?
This might be due to very small (or 0) bandgap.
OrderN method works only for big bandgaps.
Dear SIESTA Users,
I am trying to perform calculations on bulk CoI2 (cobalt diiodide) which
has the Cd(OH)2/CdI2-type structure (P3-m1 space group).
It is a hexagonal close pack (HCP) with the ABAB... structure. I have
performed many calculations on fcc, bcc and cubic structures, but I cannot
Hi,
Try to change it to AUX_OBJS= aux_general.o That file should be in the atom
directory.
Victor
-
Dr. Victor Manuel Garcia Suarez
Research Assistant | Tlf: 0044 - (0)1524 593 995
Physics Department | Fax: 0044 - (0)1524 844 03
Hello everyone,
I'm trying to compile the ATOM program under cygwin and it seems that I need
a fortran-90 compiler, which I don't have. The makefile has a line saying
AUX_OBJS= auxf95.o # Change if you don't have a fortran-90 compiler
but I'm unable to figure out what to write there. Can any
Dear SIESTEROS,
Does anybody have a pseudopotential and basis-set for Zn. I am working on
GGA-PBE calculations of ZnO.
Best regards,
Daniel Prades
University of Barcelona
Hi,
I'm using SolutionMethod OrderN to run MD relaxation on a system with more than
100 atoms in the unit cell. I always get error in just the first iscf, "iscf =
1". Part of errors are attached below:
cgwf: iter = 16 grad =-506.571784 Eb(Ry) = -96.791642
cgwf: iter
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