[Wien] problem on lapw1 error

[Jorissen Kevin]

lapw1 tries to allocate larger arrays than is allowed?
 
Check that your shell limits (datasize, stacksize ...) are set to unlimited.
 
If that is not the problem :
 
Check nmatmax, reduce it if necessary.  (Typically, a value of about 10000 is 'safe', leading for complex data to an array of size 10^8 * 16 b = 1.6 Gb).
 
If that doesn't help or apply either, we'll have to think of sth else (which may require more input from you).
 
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 kongshi
Verzonden: wo 8-12-2004 16:30
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] problem on lapw1 error



Dear user:

     I have the super cell of 108 atoms, and encounter the problems when running SCF.

     The error message is "1525-108 Error encountered while attempting to allocate a data object.  The program will stop." 

     Then the program stops at the lapw1 -c 

     Could you give some advice to me. Thanks.

 

 

Kong shi 

 

 

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