Dear Wien2k Users,
as indicated in the UG, to calculate case.epsilon we must have case.joint,
case.inkram and kram.def files.
Now if I replace the case.joint (containing Im epsilon) by another file (
containing k values ) respecting the original file.
I am able in principle, to c
t;. You should check the formatting of the other lines in the
file as well. If your know Fortran code, you can also search and
look at the "read(10" lines in SRC_kram/kram.f.
On 3/6/2013 8:53 AM, abdel Mar.. wrote:
thank you again Gavin, i resolved the problem as the following :
-create a case.joint by a normal x joint
-modification of case.joint with wanted values ( energies and k values )
-execute a small program fortran to formate modified case.joint respecting
kram.f read format (f13.5,9(1x,e18.8
Dear Wien2k users,
My question is about the validity of KK trasformation, My goal is to use the
program x kram to calculate refractive index n from extinction coefficient k.
I tested it but I can not find the same result.
1.first I calculate k and n with the "normal" calculation.
#
# L
Dear Wien2k users
I tried to do calculations with on-site B3PW91 functional for 4f oxide
this is my case.ineece, for both f and d orbitals on the same atom
-9.0 1 emin Natom
1 1 3 iatom nlorb LORB
1 1 2 iatom nlorb LORB
Hybr hybr / BCC fashion
0.20 Amount of exact exchange
Error in Vorb
stop
Dear Wien2k users
i have a question about selection rule, in optical transitions
a selection rule, or transition rule, formally constrains the possible
transitions
of a system from one state to another delta l= +- 1.
it's OK only for transitions in the same atom or in all the solid? so
if i
Dear Wien2k users
I already made this calculation with the previous versions of WIEN2k without
problem,
now with the new machine and the latest Wien2k version. I have this error only
when i calculate QTL
x lapw2 -qtl -up -p
running LAPW2 in parallel mode
calculating QTL's from parallel vect
Dear Wien2k users,
I would like to make calculations for imogolite nanotubes,
the crystal structure is given in cylindrical coordinates.
is there a way for calculations for such structures with WIEN2k ?
Regards
PS: crystallographic structure
http://www.nature.com/nature-physci/journal/v240/n
Dear Wien 2k users
i'm doing calculation for Al2SiO7H4 structure, with 120 indep. atomic
positions (336 in all the cell)
space group P2/3 (monoclinic beta = 76), with automatically Generated RMT
RMT(Si )= 1.42
RMT(O) = 0.88
RMT(H)= 0.48
RMT(Al) = 1.39
Rkmax = 3
Gmax = 20
1k point
initialis
Dear Wien2k users,
i never worked on a large system (~ 350 Atoms), I appeal to your experience to
give me some recommnadations
to save calculations time, the aim is to simulate the optical properties...:
method (LAPW / APW ...), Rkmax, Gmax, k points , diagonalization...?
thank you
Rega
Dear Wien2k users
is there a way to include the temperature effetc in the calculation of the
Mossbauer parameters ( EFGs, RTO).
may be with in case.in2?: with switching to TEMP with a fixed value?
TEMP (GAUSS, ROOT, TEMP, TETRA, ALL eval)
Best regards
A
ffect on these
properties is simply to consider different atomic structures
refined for different temperatures (volume expansion...).
Best Regards
Xavier
Le 7/17/2013 9:44 AM, abdel Mar.. a écrit :
Dear Wien2k users
could someone send me the user guide 2013 plz
Regards
A
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dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid
functional.
(1) with onsite B3PW91
(2) with full hybrid B3PW91
for (1) the value with grep GAP case.scf in agreement with difference
betwwen (the top) VB
and (the bottom) of CB in Total DOS plot,
Dear Wien2k Communoty,
i 'm doing calculation for large nanowire structure ( ~ 350 atoms)
cpu time calculation for lapw0 is 4 * less fast than lapw1?
there is a mean to reduce it ?
1:compute-1
1:compute-1
1:compute-1
1:compute-1
1:compute-1
1:compute-1
1:compute-1
1:compute-1
granularity:1
e
Dear Wien2k Communoty,
i 'm doing calculation for large nanowire structure ( ~ 350 atoms)
cpu time calculation for lapw0 is 4 * less fast than lapw1?
there is a mean to reduce it ? may be with appropriate .machines (how) because
there is no parallelisation for lapw0?
i use 2 k points a
Dear Wien2k users,
I am interested on the calculations for surfaces properties with the slab
method (surface energies, adsorption )
is there a detailed document to better understand how to deal with this
technique (as for TiC in the UG).
Regards
what are you using is : Onsiteexact-exchange
as mentionned in the UG : Onsiteexact-exchange will NOT improve gaps in
sp-semiconductors. page 48
you MUST use Unscreened and screened hybrid functionals 4.5.8 page 49 in the
UG
Regards
abdel
Date: Thu, 4 Apr 2013 12:16:52 +0530
From: dashora..
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