[Wien] lcore stops

[Jorissen Kevin]

Hello Fred,
 
to be honest : no idea.
 
You are right that lcore is *extremely* old-fashioned fortran, and it's not a part of the program where you want to read source code ...
 
There's no reason why lcore should suddenly fail to read your struct-file (which I am sure you checked to be correct), so I assume this crash is merely a consequence of the previous error (the mistake for 1s).  (many things are possible in lcore :-)).
 
Lcore itself does not use the rkmax or gmax parameter; all it does is read case.vsp.  This is its only 'connection' to the rest of wien.
Have you checked your case.vsp?  Does the potential looks reasonably well like the one obtained with rkmax 4?  (you can copy/paste from case.vsp the part corresponding to the troubling Si, or you could plot the whole potential using XCrysden / lapw5 ...)
My guess would be that the first cycle with rkmax 5 together with lapw0 in the second cycle produced  a rubbish potential for which lcore could not find solutions ??
 
 
 
This mail will probably not be much help, but anyway :
good luck!
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Fred Nastos
Verzonden: vr 5-11-2004 23:39
Aan: wien at zeus.theochem.tuwien.ac.at
CC: bms at cio.mx
Onderwerp: [Wien] lcore stops




Hi,

We are doing some calculations on different Si surfaces.
One of the surfaces we are looking at is hydrogen-terminated.
We are having trouble with this surface.

We took the positions from a pseudo-potential MD code.
The Si-H bond is roughly 2.8 bohr.

We first set the RKM to 3 and, and the H muffin tin
to 0.6 bohr, and all the Si tin radii to 2.2.  The
run_lapw script ran ok.

We increased RKM to 4, but this increased gmin too
much (as expected), so we tried increasing the H
muffin tin radius to 0.8.  We lowered the nearest
Si radius to 1.97.  This lowered gmin and the wien
code seemed to work fine.

We then increased RKM to 5.  This gives a gmin of
12.  When we execute run_lapw, it runs one complete
cycle.  In the second cycle, when it reaches lcore,
it crashes.  The error given is:

################### begin cut and paste ############
Invalid decimal character M was detected (unit=20).
(the relative position causing an error in a record = 12 )
MBER OF SYMMETRY OPERATIONS
?
  Error occurs at or near line 95 of insld_
  Called from or near line 129 of MAIN__
0.030u 0.000s 0:00.02 150.0%    0+0k 0+0io 250pf+0w
################## end cut and paste ###############

In case.outputc the last line is NSTOP= 210 FOR THE 1S ORBITAL.

This last atom that it stops at is the Si atom that
binds to H atom, so it has a smaller RMT (of 1.97) than
the other Si atoms (2.2 bohr).  Output was given for
the H and the other Si atoms.

This according the usersguide, in the lstart section,
seems to mean that lcore could not find a solution for
the 1s state.  Is that right, or is something else
wrong with lcore? (besides the fact that it is written
with too many goto statements!)

Is there a way around this?

Why would the calculation run with RKM=4 though?

Thank you for your time

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