[Wien] structeditor load struct problem with octave

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 --

[Wien] Slab calculations

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

[Wien] Freestanding Pb slab calculation

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

[Wien] Freestanding Pb slab calculation

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.

[Wien] Freestanding Pb slab calculation

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

[Wien] Freestanding Pb slab calculation

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"

[Wien] Freestanding Pb slab calculation

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

[Wien] Freestanding Pb slab calculation

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

[Wien] After SCF total energy warning

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

[Wien] Question about spaghetti_ene and work flow

, 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] slab calculation

; > ___ > 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

[Wien] Spin-orbit Gap in bandstructure

, 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] Plotting probability density of QWS

?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

[Wien] Plotting probability density of QWS

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