[Wien] structeditor load struct problem with octave

2010-08-06 Thread Bartosz Slomski
: 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

[Wien] Freestanding Pb slab calculation

2010-09-08 Thread Bartosz Slomski
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

[Wien] Freestanding Pb slab calculation

2010-09-08 Thread Bartosz Slomski
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

[Wien] Freestanding Pb slab calculation

2010-09-09 Thread Bartosz Slomski
: 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

[Wien] Freestanding Pb slab calculation

2010-09-09 Thread Bartosz Slomski
) 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

[Wien] After SCF total energy warning

2010-09-12 Thread Bartosz Slomski
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

2010-09-14 Thread Bartosz Slomski
, 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

2010-09-16 Thread Bartosz Slomski
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

[Wien] Spin-orbit Gap in bandstructure

2010-09-21 Thread Bartosz Slomski
, 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

2011-01-11 Thread Bartosz Slomski
?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

2011-01-13 Thread Bartosz Slomski
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