: 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
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH
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.
2010/9/7 Bartosz Slomski bartosz.slomski at psi.ch:
Dear users,
I am trying to calculate
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
Afterwards one has to change in StructGen the gamma angle to 120? and
select
:
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 x sgroup with my initial Pbslab_34_34.struct I get
the warning: !!! Bravais lattice has
)
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
--
Physik
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
at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Bartosz Slomski
--
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
,
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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