>
> Dear Sir,
>
please help me to genetae the exact structure. And explain that how can i
generate the structure of Mo2C with following experimental details
*Crystal structure Hexagonal*
*Space group P63/mmc *
*Group No (194)*
*At Positions *
*2Mo in XY Z*
* 1/3 2/31/4*
On Fri, Sep 02, 2016 at 10:12:46PM +0800, Robert Laskowski wrote:
> Hi,
>
> it could be that the program cuts your rkmax for larger systems.
> grep :RKM to check what was used.
Of course, silly me. Should've read the manual after all. ;(
:WARN : WARNING: RKmax reduced due to NMATMAX
:WARN :
Hi,
it could be that the program cuts your rkmax for larger systems.
grep :RKM to check what was used.
regards
Robert
On 02 September 2016 PM 3:51:34 Maciej Zwierzycki wrote:
> Dear WIEN2k Users,
>
> I am trying to calculate the electronic structure (DOS, LDOS) of
> magnetic impurity/add on a
Dear WIEN2k Users,
I am trying to calculate the electronic structure (DOS, LDOS) of
magnetic impurity/add on atom (Co) on the surface of silicene
(i.e. Si graphene). While checking the convergence vs. the supercell
size I've noticed the following artifact: the size of the magnetic
moment on Co st
I'm doing spin polarized calculation. So I should delete case.clmcorup and
and case.clmcordn and case.clmsum_old. Does it seem right?
On Fri, Sep 2, 2016 at 6:02 AM, Peter Blaha
wrote:
> Yes. You can "miss use" mixer for that.
>
> Make sure there is no case.clmcore nor an clmsum_old file, just
Yes. You can "miss use" mixer for that.
Make sure there is no case.clmcore nor an clmsum_old file, just a
case.clmval. x mixer will just convert the clmval file into clmsum.
On 09/02/2016 02:58 PM, Yundi Quan wrote:
Is there a way to automatically convert case.clmval into case.clmsum
format
Is there a way to automatically convert case.clmval into case.clmsum
format? case.clmsum has slightly different Y00 term from case.clmval.
On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal <
vic...@fluor.quimica.uniovi.es> wrote:
> On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:
>
On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:
> The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.
I should not consider that numerical inaccuracy. Something else is at
work. As Peter Blaha, says converging RMT's and kpoints can be quite
important. If you can't
Vcxoul can have pos and neg. values.
Rho should be positive everywhere. However, when you plot the density of
only one state, rho can get zero easily in large parts of the unit cell
and thus by numerical inaccuracies even small !!! negative densities may
pop up, in particular if you are not we
I wanted to plot only the charge density of a particular state. So I
changed the k-mesh to only one point and then used
x lapw1 -up -c
x lapw1 -dn -c
x lapw2 -vresp -c -all emin emax
The resulting case.clmval is used as the input charge density. I know that
the Y00 term in case.clmval is different
The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.
Yundi
On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal <
vic...@fluor.quimica.uniovi.es> wrote:
> On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote:
> > What's the sign convention used in the output files of cr
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