Thank you Elias. The newer version of w2w ran without giving any errors for
test case. I will do more tests and let you know.
However, the compilation of executables in SRC_trig directory gave
problems. This gives me error like:
write_win_backend.f(292): error #6460: This is not a field name
Dear Niraj,
I don't see a simple way of writing them as decimals. However, you can
quickly adapt to the integer way of creating klist files. There are
simple algorithms of converting decimals to fractions
Dear delam...@unam.mx,
this does not answer the question,
as if there is a gap in the density of states, there must be a gap in the band
structure and vice versa, idependent whether it is a half-metal or an insulator.
Possible problems are for example
-- one of the DOS or band structure are not
This is not a problem, there are many systems with that characteristic CrO2,
Sr2FeMoO6, etc. they are called half metals because only half of the electrons
can conduct.
De: Wien en nombre de YOUB OUMELKHEIR
Dear Niraj,
On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image
Thank you for taking part in this discussion Wasim.
No I have not changed symmetry operation to 1.
On Jul 1, 2016 6:50 AM, "Elias Assmann" wrote:
> On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
> > Have you change symmetry operation 1 before running
>
On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
> Have you change symmetry operation 1 before running init_w2w?
Why would you do that?
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Dear wien2kwannier developer
i am a novice wien2k user.i am running wien2k version 14.1i have studied the
electronic properties of an anti-perovskite with GGA+U approximation.but i have
a problem the band structure show a gap in the spin up but the density of state
doesn't show this gap.how to
Dear wien2kwannier developer
i am a novice wien2k user.i am running wien2k version 14.1i have studied the
electronic properties of an anti-perovskite with GGA+U approximation.but i have
a problem the band structure show a gap in the spin up but the density of state
doesn't show this gap.how to
Thank you for your answer and suggestions.
I tried the same calculation with a ridiculous amount of memory (200GB, while
non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing
changed unfortunately...
I'm lost now, and have no idea how to approach the problem,
Dear Wien-Users,
I have compiled successfully (at least without any error during the
compilation) WIEN2K_14 with openmpi-1.10, intel16 with mkl support and gcc on
Linux (Debian 8). Openmpi have been compiled with ifort16.
Everything works fine in serial for the TiC example but when I move to
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