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Dear P.Blaha,
Thank you for suggestions.
The backfolding idea is clear. One needs to retrieve the original k-point in
the extended-zone scheme.
It is not so clear in the concept of Bloch functions. Let?s consider the
simplified problem and increase the unit cell size in z-direction by adding
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Dear Wien2k users,
I would like to calculate the FS in the specified plane of BZ. The procedure
FSGEN works fine in the case of bcc W if I use bcc_fs_mesh.f (example #1) and
it stops for example #3. After the command x spaghetti I receive comments:
number of k-points read in case.vector = 66
07.02.2011 20:22, schrieb Artamonov Oleg:
?Dear Wien2k users,
?I would like to calculate the FS in the specified plane of BZ. I produce
the k-list and copy it in case.in1. The x lapw1 produces correctly. After
the command x spaghetti I recieve comments:number of k-points read in
case.vector
Dear Wien2k users,
I would like to calculate the FS in the specified plane of BZ. I produce the
k-list and copy it in case.in1. The x lapw1 produces correctly. After the
command x spaghetti I recieve comments:
number of k-points read in case.vector = 81
no of egval = 2.
What does it mean and
Dear Wien2k user,
I would like to use the BoltzTraP110 to calculate the semi-classic values (the
group velocity and the inverse mass tensor) for the list of k-points in the BZ,
namely, for the k-points defined by the intersection of the Fermi surface and
the plane.
There are the variables
Dear Wien2k Users,
I produced successfully the band structure calculation by spaghetti for my
structure. I need now to extract from Wien2k the potential and the field (
namely the gradient of the potential in the real space) for any k-point
specified by the energy and k-vector.
How is it
Dear Wien2k users,
Can anybody prompt me what subroutine in the lapw0 produces an average
potential in the interstitial region.
Thanks in advance,
Oleg Artamonov.
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