Dear Peter:
Thanks for your clarification. My confusion get resolved by your answer. But I
got another question. Actually, the reason why I want to calculated the semi
core dos is to get the total occupation number of a specific atom. In my
calculation, as you can see in the output I pasted,
Yes, in your case you can safely neglect the changes suggested by sgroup.
As I mentioned before, there are various ways to define a unit cell of a
low symmetry structure.
In any case, the hexagonal setting (i.e. a unit cell with axes a,a,c and
90,90,120) and the C-centered monoclinic setting
Did you ever plot a DOS for the regular structure and the core-hole
supercell ??
I assume, the material is an insulator, so EF should be at the top of
the valence band, just below the gap.
In the core-hole calculation you get of course a metal, and EF is NOT at
the top of the valence band, but
No, you can forget about this message. It is just some internal information
and should remind you that you have a monoclinic structure.
Am 13.04.2015 um 16:29 schrieb Daniel Menendez:
The unit cell positions were generated correctly applying your suggestion.
When I execute x symmetry the output
It looks like you do not have any really deep cores available.
Beyond Peter's comment, if you look in case.output there may be a line
v-mean, v0,u0 (1.852427509440732E-002,-5.478545357123084E-019)
(6.233636072145684E-003,-5.478545357123084E-019)
(50.4652036532662,0.000E+000)
Laurence,
Thank you for the suggestion. It makes sense, but it may not work here.
For the 48 atom supercell of AlPO4, excluding the two P atoms that are
second neighbors of the Al with the half core-hole, the difference in the
P-1s energy between the run with and without the half core-hole
There is no unique way to get an occupation number of an atom, unless you
define
where an atoms ends/starts in a solid (molecule). The charge in the interstital
(between two atoms) cannot be uniquely be identified and every decomposition is
more or less arbitrary.
One way to do this is Baders
The unit cell positions were generated correctly applying your suggestion.
When I execute x symmetry the output message says:
gamma not equal 90
alpha(3) .gt. 91.0; reset to 90.1
but the struct file has gamma=169.6. Should I bother about this message?
Thank you so much,
Depending on the symmetry you can put 2 cells in a, b or c direction. The
direction would be in which the replaced atom is furthest apart.
From the formula it seems to be tetragonal, so you can put 2x2x1 and replace
in cells in the diagonal and you will have after group a rotated cell by 45.
Peter,
Thank you very much.
Most likely it is not necessary to accept the changes of the unit cell
vectors suggested by sgroup.
You can just try the combination of nn and symmetry, and when you get the
same number of atoms/multiplicities/symmetry
operations/point symmetries (case.outputs)
Hmm, if the primitive cell contains 7 atoms then Wien2k can not produce a
supercell that contains only 6 atoms.
Either the structure is wrong or the number of atoms in the initial and/or
supercell was counted wrong
A cell doubled in one or 2 directions may not be enough to model correctly a
Dear Wein users
I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at
A site (A1.5C0.5BO4). To get required composition I need to generate 14
atoms in supercell. While trying to generate supercell in Wein2K, only
possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be
If this is the structure I think; like Sr2CuO4 then it is body, B, symmetry,
then with supercell you make a 1x1x1 cell and save it as P.
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard
Hi,
The SCF calculation stops at the mixing stage (mixer) after the first
iteration.
I tried to execute each program step by step
lapw0 lapw0.def
lapw1 lapw1.def
lapw2 lapw2.def
lcore lcore.def
x dstart -lcore
mixer mixer.def
and I get:
forrtl: severe (174): SIGSEGV, segmentation fault
You structure is wrong; Atom C2 is 0.5 Angstroms from a symmetry
equivalent. Presumably a typos of some sort and/or partial occupancies
in a CIF file.
On Mon, Apr 13, 2015 at 11:23 AM, Daniel Menendez
dan...@fluor.quimica.uniovi.es wrote:
Hi,
The SCF calculation stops at the mixing stage
A comment that may be useful. If you have a deep core level on another
atom that is not that close you may be able to use that as a reference
instead -- seemed reasonable when I used it in the past for something
else.
On Mon, Apr 13, 2015 at 11:04 AM, David Olmsted olms...@berkeley.edu wrote:
Dear Peter and all list members,
[Peter, thanks again for the response below.]
I am modeling XPS binding energy using a one-half core-hole, offset by
background charge.
I am looking at the Al-2p states in the Al-P-O-H system, and looking at
shifts in the
XPS energy between hydrated and
VESTA is very useful and visual tool for generating supercells
(http://jp-minerals.org/vesta/en/download.html). It has a learning curve, but
it pays back.
Load your structure in VESTA and go to Edit - Edit Data - Unit Cell
There is an Option button for Symmetry. It allows to edit Rotation matrix
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