Dear Wien2k Community:
I am glad to announce a new tool for studying the electronic structure of
disordered solids. It enables "unfolding" of the band structure of
supercells back to its conventional (Bloch) representation. For example, it
can be useful for visualizing the band structure of compou
I think case.engre might be created by BoltzTraP when it is ran with
CALC in case.intrans
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04755.html].
On 6/6/2014 7:06 AM, idris.09 idris wrote:
Dear Wien2k users
I am having a problem in running boltztrap. i have installed t
Dear Wien2k users
I am having a problem in running boltztrap. i have installed the code and
the test runs are also running without any problem. when i tried to run
boltztrap i got the following error
At line 132 of file m_bandstructure.F90 (unit = 48, file = 'Rumn.engre')
Fortran runtime error:
If there are no in1c, in2c etc files after the initialisation
then the structure has most probably an inversion center and does not need a
complex calculation
or something else went wrong during initialisation and the creation of the in1,
in2 etc files was not even started.
In my experience "th
Hi,
according to my understanding, the box "complex calculation (no inversion)"
is useless and misleading. One should never select it even if there is no
inversion in the solid. So, do everything without selecting "complex ...".
During initialization, WIEN2k will automatically determine if there
Dear users:
I want to do a no inversion caculation, and I select the "complex
calculation (no inversion) "function at the begining session.
Then I follow the w2web step by step until to the "x dstart"
function, But there is no case.in1c and case.in2c produced, then the "x
dstart"
If SOC is included, I cannot see any other reason for the 4-fold degeneracy
than an accidental one. The presence of the inversion operation is already
taken into account when considering the irreps.
In relation with the other comment received, I think that the relationship of
the parity of the
You say that you don't have inversion symmetry, however, D3d has inversion
symmetry (see your first e-mail)
Just some remarks from the reference given by irrep: Table 55 on page 58 in
Koster et al [7]
D3d = D3 x Ci
even (+) and odd (-) parity mean even = s, d, g and odd = p, f, ... angular
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