Dear Wien2k users,
We are trying to install wien2k 13.1 in a CENTOS6 machine. We could able to
install all the parameters without any error except lapw0_mpi. It was
showing the following error.
fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
fft_modules.F:(.text+0x43): undef
hybridization?
On Thu, Mar 27, 2014 at 6:03 PM, wrote:
> Yes, with "band-character plotting". The size of a circle is
> proportional to the percentage of state of an atom (see Sec. 8.18
> in the user's guide).
>
>
> On Thu, 27 Mar 2014, vijaykumar gudelli wrote:
Dear WIen2k Users,
Is it possible to calculate the amount (percentage) of hybridization of
the atoms in the band structure?
Specifically, as shown in these paper
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103
Thanks in advance.
--
-- *Regards*
VIJAY KUMAR GUDELLI
gt;
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "vijaykumar gudelli [vkgudelli at gmail.com]
> Gesendet: Mittwoch, 15. Februar 2012 17:07
> An: A Mailing list for WI
getting the lattice constant of +4% c/a value.
My question is in which output file I can find the optimized c/a value?
On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana wrote:
>
> Dear Vijaykumar Gudelli,
> Try to extract the values of lattice constants from your scf files:
> grep :L
Dear Prof. Blaha and Wien2k users,
I'm doing optimization for a Hexagonal system with varying
c/a and with constant volume (option 2 as per User Guide from the option x
optimization)
But I could not able find out the optimized c/a ratio. I have used the
option to plot the graph E vs
Dear Prof. Peter Blaha and Wien2k users,
I'm trying to do c/a and volume optimization for a Tetragonal system using
2Dopitimization (I am running wien2k 11.1 version). For Volume
optimization and for c/a optimization I have tried with default values
(-10% to 10%) and (-4% to 4%) respectively. I
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