Your RMT values are far too small. This is a completely wrong structure.
a) It is not Mo2C, but your stoichiometry is 3:1 !
b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are
possible.
On 09/01/2016 07:54 AM, Shakeel Khandy wrote:
Dear Sir, The structure File of Mo2C is
Dear Sir, The structure File of Mo2C is mentioned below
Title
H LATTICE,NONEQUIV.ATOMS: 2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
5.692500 5.692500 8.960102 90.00
90.00120.00
ATOM -1: X=0.3000 Y=0.6000 Z=0.2500
MULT= 6 ISPLIT= 8
-1: X=0.7000
Thanks.
Yundi
On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha
wrote:
> As mentioned before, you should not use case.vsp/vns.
>
> But there is a more or less "standard" method:
>
> Instead use the R2V option in lapw0 and create case.vtotal.
>
> The potential in this format can be used in lapw5 (se
As mentioned before, you should not use case.vsp/vns.
But there is a more or less "standard" method:
Instead use the R2V option in lapw0 and create case.vtotal.
The potential in this format can be used in lapw5 (see UG) to create V
on a grid in a single plane.
You can also use prepare_xsf_
Hi
Check the struct file, it's likely to be wrong.
On Wed, Aug 31, 2016 at 1:43 PM, Lyudmila Dobysheva wrote:
> 31.08.2016 10:24, Shakeel Khandy wrote:
>
>> While initilizing Mo2C structure in 194 spacegroup, i got the following
>> error
>> At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp
Hi Yundi,
You can write real-space grids of WIEN2k potentials, densities, or
combinations of them using critic2
(https://github.com/aoterodelaroza/critic2). Use this input:
crystal case.struct
load wien case.vcoul case.struct vnorm id vcoul
load wien case.clmsum case.struct id rho
cube cell 50 5
Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^*
V(r) \psi (r) in real space for a layered material so as to show how the
potential changes from layer to layer.
On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks
wrote:
> I am 99% certain that there is nothing which will do
I am 99% certain that there is nothing which will do this
automatically for you, some work will be required.
I am pretty certain that you can use the R2V option in case.in0 to
output vtotal. You would then need to do something like use lapw5 to
generate a number of different slices, or use lapw3 (
Is there a way to convert the potential in case.vns and case.vsp into a
real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
\vec{c} respectively? Thanks.
Yundi
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31.08.2016 10:24, Shakeel Khandy wrote:
While initilizing Mo2C structure in 194 spacegroup, i got the following
error
At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> When i checked the case.ino, it was empty
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