me5/slomski/build/SRC_structeditor/bin/loadstruct.m'
error: evaluating assignment expression near line 3, column 3
I also scanned the mailing list, but did not found any solution to this
problem.
I am thankful for any hint on this.
--
Bartosz Slomski
--
ran the SFC cylcle with 100 k points and
without inversion symmetry. It takes nearly 3 hours per one cylcle
without spin-orbit.
After that I would like to include spin-orbit and run the SFC cyle again.
Thanks for every hint on this topic.
With best regards,
Bartosz
--
Bartosz Slomski
see immediately that soemthing bad happens.
Because I still run lapw1 -band -c I will provide the calculated band
structure later (if somebody is interested). For now I need a red line,
what files I should check or any other hint.
Thanks and best regards,
Bartosz
--
Bartosz Slo
for the old mixer but is no
> longer so useful.
> 6. I strongly recommend using TEMPS, not TEMP as TEMPS is
> variationally correct and TEMP is not. This will avoid some possible
> problems during minimizations.
>
> There are probably more, but this will get you started.
Dear Mr Blaha,
indeed my structure does not represent a surface along [111].
I made a mistake using structgen/octave. Instead of using
makeconventional one should use "makeprimitive"
Afterwards one has to change in StructGen the gamma angle to 120? and
select lattice type H.
The final structure
symmetry.
>
> Am 08.09.2010 12:15, schrieb Bartosz Slomski:
>> Dear Mr Blaha,
>>
>> indeed my structure does not represent a surface along [111].
>> I made a mistake using structgen/octave. Instead of using
>> makeconventional one should use "makeprimitive"
he positions.
>
> I think it is pretty simple:
> Create the structure with octave (same way as you did before).
> Run sgroup and accept the structure.
>
> It gives a nice hexagonal structure.
>
>
>
> Am 08.09.2010 14:26, schrieb Bartosz Slomski:
>> After executing
to go)
It is not that easy to find the proper parameter, sorry...
With best regards
>
>
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
0.0 0.0
-112.57600 partial forces
:FGL002: 2.ATOM 0.0 0.0
0.0 partial forces
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel
,
Bartosz
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
--
Physik-Institut, Universit?t Z?rich
Winterthurerstr. 190
CH-8057 Zurich
;
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer In
,
Bartosz
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
--
Physik-Institut, Universit?t Z?rich
Winterthurerstr. 190
CH-8057 Zurich
?235 193, _p. 193
Fig. 6_
How can I do this?
Thanks,
Bartosz
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
--
Physik-Institut
on that, how to perform this.
With best regards,
Bartosz
Thanks,
Bartosz
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
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