Dear Dr. Bhamu
case.klist contains list of kpoints.
You can check whether gamma (0 0 0) is inside or not
2016. 5. 31. 오전 4:17에 "Dr. K. C. Bhamu" 님이 작성:
> Dear Wien2k users
> I performed a calulation but I forgot whether it was with k-mesh shit or
> without shift during initialization.
>
> How I c
Dear Wien2k users,
In Wien2k version 12, one error in symmetry with Rhombohedral structure is
fixed.
it is about complaining "negative position".
but symmetso is not fixed.
In rstruct.f line near line 327,
! if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in
rstruc. Please repo
Dear Wien2k users,
I found a small bug for mixer, Wien2k012.
in the SRC_mixer/nn.f,
subroutine ORD2(DISTS,NR,NC) might cause crash in the special case where
NC=1,
when the condition, [ NR(2) in the previous memory < NR(1) ] holds
at the very end of nn.f,
50 NR(I)=I
!!-
You need case.indmc instead case.indm for complex calculation. Just copy
indm to indmc.
Best
kyoo
2013. 3. 12. ?? 8:10? "idris.09 idris" ?? ??:
> Dear wien2k users
>
> I am trying to calculate the band structure of a system and i tried lda+u
> calculation. I could not understand the procedure how
Dear All,
I found a bug in the "qtl" package.
SRC_qtl/transf.f should be debugged as following
==
In the very beginning, the definitions of s3, s5 are missing
s2=sqrt(2.)
*
!!KK
Dear W2k users,
This is slightly confusing:
in the case.inq file, the symmetrize tags do not work separately for each
atom.
it just takes the last value.
e.g. In the following case, symmetrize is on.
-9.0 3.0 Emin Emax
2 number of atoms
1 2 0 0 iatom,
Dear W2k users,
x qtl -so fails with ROTDEF error, for nonmagnetic calculation with SOC.
It complained that qtl could not find symmetry operation that connects atoms
Without spin poarization, the inclusion of SOC does not break symmery.
but qtl -so tries to adjust iord.
When I adjust qtlmains.f
Dear W2k users,
I've checked qtl.
I think qtltext.f is somehow misleading.
Referring transf.f and psplit.f
I've changed qtltext.f as following (for l=3)
!-
txt(3,2)='f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, real
basis'
txt(3,3)='f,
Dear W2k users,
for hexagonal case, the crystal field splitting is grouped as
a1g,eg_pi,eg_sigma
but qtl splitting with L=2, qsplit=4 cannot split DOS well.
I put a new lines in transf.f
if(L.eq.3) then
if (nm.
Dear W2k users,
Sorry for previous mail. plz ignore it.
for hexagonal case, the crystal field splitting is grouped as
a1g,eg_pi,eg_sigma
but qtl splitting with L=2, qsplit=4 cannot split DOS well.
I put a new lines in transf.f
--
x qtl -up -band -p
is a right command here
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Drar Saurabh,
I think you already got what you want by running: (note "x lapwso -h" tells
there's no -dn option, -up indicates spin polarized. )
x lapw1 -band -dn
x lapw1 -band -up
x lapwso -up
With SOC, you are working in (up,dn)- mixed space and up/dn is not a good
quantum number anymore.
with
Dear Tatsuya,
For l=2, you will list 10 coefficient for each projection
-2+(R/I) -1+ 0+ 1+ 2+ -2--1- 0-1-2-(R/I :
real, imaginary , +/- spin , -2~2 lz)
The phase factors for spherical harmonics in Wien2k is somehow different
from those of usual convention
I remembe
Dear Martin,
It seems that two bands are degenerated in that region(x>~1.05) ,
so that they share half of the weight as following:
1
>===.5 X 2
0
Best,
Kyoo
2014-06-04 5:06 GMT+09:00 Martin Gmitra :
> Dear wien2k users,
>
> I am doing calculations (v13.1) of band
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