Dear All,
I am using Wienk-2012 version and my structure is triclinic which does not even
complete one cycle as it crashes in the lapw1 with error no energy limit found
for L = 0. It doesn't even specify for which of the atoms this occurs. I have
searched the mailing list and tried every
have the wrong spacegroup.
N.B., as a general rule I suggest looking at the struct file with
a
viewer. In far too many cases bad structures is is the source of
problems. Xcrygren is OK although I prefer Atoms and there are a few
others on the web.
On Fri, May 31, 2013 at 11:34 AM, Alex Animalu ib
: [Wien] LAPW Crashes-Please help
And it is obviously wrong, as I said, unless atom Pt3 has 50% occupancy.
On Fri, May 31, 2013 at 2:34 PM, Alex Animalu ib...@yahoo.com wrote:
Dear Lawrence,
I used an XRD data from experiment. The space group they gave is P-1 (sg.
No. 2). Please, your help
Dear All,
Please, help guide me on how to use Opendx to plot Fermi
surface in Wien2k. I realized it is a powerful tool for this but have
many difficulties in using it. First, how do I convert the Wien2k Fermi
surface output to the form readable by Opendx?
If anyone already have a script and is
http://www.moulin-de-bezon.com/wf/q56uhkq6nj9gzx2ibf.jh?zx4xw7f2e1j7jwsh8v4bxm50krAlex
Animalu2/28/2013 5:47:35 AM
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Dear Wien2k Users,
Pls,
I am new to wien2k. I have successfully done a converged
self-consistent calculation for ZrO2. Now, I need the carrier density
(concentration) of the system. I know that lapw5 calculates charge density
and other information are in *.scf. Please, help me by guiding me to
Dear Wien2k Users,
Pls, I am new to wien2k. Kindly advise me on how to obtain or where to find the
carrier density in the output from Wien2k calculations.
Thanks in advance for your help.
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Dear Wein2k users,
Please, I would want to draw a local coordinate of FeTe with 2 Fe and 2 Te per
unit cell. Assuming their respective positions are as follow:
Fe1:
0.8? -0.4?? 0.4
0.0? 0.7? 0.7
-0.5? -0.5? 0.5
Fe2:
-0.4? 0.8? 0.4
0.7 0.0? 0.7
0.5? 0.5? -0.5
Te:
1 0 0
0 1 0
0 0 1
Te2:
-1 0 0
0
Dear Wien2k Users,
I am very new to WIEN2K and want to plot the Fermi surface following the
instructions given in the UG. My question is on how to determine the x-len and
y-len of the two directions of the plane (in bohr^-1). The UG said that this
can be found in case.spaghetti_ene. Which line
Dear Wien2k Users,
I am very new to WIEN2K and want to plot the Fermi surface following the
instructions given in the UG. My question is on how to determine the x-len and
y-len of the two directions of the plane (in bohr^-1). The UG said that this
can be found in case.spaghetti_ene. Which line
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