”fixed: ERROR: sorry, constraint type Position not implemented yet“ means you
have to implement this routine by yourself, please
read the menu carefully.
-Original E-mail-
From: "Fen Hong"
Sent time: 2010-01-19 12:43:12
To: siesta-l@uam.es
CC:
Subject: Re: [SIESTA-L] How to fix the layer
Dear All,
I am trying to convert a .RHO file to a .CUBE one with grid2cube.
After compiling grid2cube I run the file grid2cube.dat that according to
the format reported in the header of grid2cube.f is
anatase_thin_ox.2x2_def_free
rho
10.0 10.0 10.0
1
unformatted
but I get the followi
Marcos，
I changed the inputfile, it did not work well. and there is an error in
outpufile " fixed: ERROR: sorry, constraint type Position not implemented
yet" and a note "Harmless for Gamma calculations, except if a COHP analysis
is intended" . It will take so long time to use k-points, so I pl
Dear all:
I complied serial siesta3.0-b simply by "make"，but when I run the
siesta
Fen,
Supposing your geometry is correct, I suggest you set DM.MixingWeight
to a low value, say 0.05 or lower ; NumberPulay to 10 or higher. You
can also set a rather high electronic temperature, say, 100 meV for an
initial relaxation, then starting from the last positions, lower the
electronic tem
Fen,
Your calculation dosen't converge, it may be helpful if you set parameters such
as DM.MixingWeight, DM.NumberPulay, ElectronicTemperature.
Good Luck
fzp
-Original E-mail-
From: "Fen Hong"
Sent time: 2010-01-19 10:14:23
To: siesta-l@uam.es
CC:
Subject: Re: [SIESTA-L] How to fix th
This is the inputfile and there is no xyz file because it have not finished
yet.
NumberOfAtoms 51
NumberOfSpecies 5
%block ChemicalSpeciesLabel
1 79 Au
2 1 H
3 6 C
4 7 N
5 8 O
%endblock C
Lots of things could be behind this. One thing is to set the mixing
weight low - depending on your system, you may have to go to 0.01 or
even lower. Also, depending on your surface, you might have to
saturate one of them with hydrogens. A look at your fdf file and an
xyz file (even better, an xcrys
Dear all,
There are four layers in my system, I want to fix the 3 layers below. I use
the "GeometryConstraints" to fix the atom position which in the 3 layer
below.
%block GeometryConstraints
Position 1
position from 3 to 5
position from 5 to 9
position from 11 to 13
position from 15 to 17
positi
I don't know if this is possible directly in gdis. I use two methods:
1) Create a thick slab (say 20 layers) and then delete part of the atoms
(advantage: you can do it completely inside gdis).
2) Create a thin slab, save as Cartesian (not fractional) coordinates, and then
edit the file and a
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