Dear Wien2k users,
I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the
case.inaim and case.outputaim are as follows:
*case1:*
*case.inaim*
SURF
1
20 0.0 1.5707963267949
20 0.7853980 2.35619
0.07 0.8 4
1.65 0.1
3 3 3
IRHO
WEIT
30
END
*Case.outputaim*
RHOINTE (Quadrature
Dear Prof. Blaha,
Thanks.
Using x supercell, I could generate a 001 surface of Fe .
But my current case is for 111 surface with 5 layers which is difficult
to create using x supercell.
In my current structure, I need to create a vacuum of 20 Ang. on the fifth
layer.
So I was not sure whether
Are you sure you need RKmax=9 ???
For cells with very different RMTs for different atoms this may lead to
QTL-B errors.
On 06/26/2013 08:05 PM, Saba Sabeti wrote:
Dear all users,
Greetings,
I would be so thankful if you guide me in solving my problem.
I have encountered to this error :***FORT
It is up to you, how "thick" (how many layers) you want to make your
slab. The thicker the better, but soon you will run out of computer power.
PS: For a (001) surface the programx supercell is probably easier
to use. There you would be asked for the number of cells along x,y,z
and with
Dear Robert and wien2k users,
I am creating a surface using structeditor program which required octave
enironment, I came across
sr=makesurface(s,n,ind,depth,vac)
which creates surface for a given unitcell
where: s input structure
n normal vector (in lattice
Dear all users,
Greetings,
I would be so thankful if you guide me in solving my problem.
I have encountered to this error : FORTRAN STOP L2main- QTL-B, while running
scf of a topological supercell considering SO coupling
I could remove it by reducing mixing factor from 0.2 to 0.1, while running t
Dear Wien2k,
I am trying to run SO in magnetic case. In non-magnetic
case SO completed with out any error. In magnetic case i got error like
below when i run "runsp_lapw -so".
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
After this i checked all error file
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