So the cell is reduced from 19 19 19 to 14 14 19.
Apparently this is a sqrt(2) factor from a rotation by 45 degrees.
It clearly is a reduction of the cell to a smaller one and you have to
accept the suggestion of sgroup.
Am 09.05.2017 um 18:45 schrieb Dr. K. C. Bhamu:
Thank you Prof. Peter
Dear Prof. Victor,
Thank you for providing refrence material.
But test rmt_package is not working well with latest Wien2k code.
I tried to optimise rmt but I see here that it run rmt for max 4
non-equivalent atoms unit cell only.
Sorry: Not realized for more 3 atomes
Then I tried for MgO and got
On Tue, May 09, 2017 at 10:15:22PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Prof. Peter for detailed reply,
> May be I still have some doubts on symmetries and need to read some
> literature.
> For meanwhile, from literature I came to know that the distortion in my
> doped structure "change in uni
Thank you Prof. Peter for detailed reply,
May be I still have some doubts on symmetries and need to read some
literature.
For meanwhile, from literature I came to know that the distortion in my
doped structure "change in unit cell ("lattice parameters and angles")"
may occur depending on size effe
You are mixing up the concepts of space groups and
bravais lattice or unit cell.
For a certain structural input, there is only ONE space group.
However, even for one and the same SG, there are often several
"settings", which can lead to VERY different unit cells (bravais
lattices, latt
Dear Sir
For your first two points, I convinced but below suggestions triggered me
to ask/clarify my doubts more:
> Note that depending on what you want to compare in your series of
> calculations it probably is a good idea to do all calculations in the same
> space group - even if you are left w
Accept the suggested structure. I always restart with initailization the
new structure from nn.
If you replace one of the atoms occupying a position with multiplicity
.gt. 1 (with more than one position line in struct) you break the
symmetries inducing that multiplicity. You may well wind up w
Dear Wien2k Users
I am alloying a quaternery compound: replacing Cr with Br one by one.
What I see is, the pristine compound is cubic with 225 SG. When I replace
Cl by Br one by one then lattice parameters deviates from cubic to
different structure.
like a=b, c or a,b,c. SG also changes.
During in
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