[Wien] lapw2 crashed

[Jorissen Kevin]

divergence?
 
What mixing parameter are you using?
 
 
 
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 Shaorui Sun
Verzonden: zo 10-10-2004 5:49
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] lapw2 crashed



     Dear all:
            when I compute the Cu (111) surface I met another problem. the lapw2 crashed after sevsral scf iterations.
     the detail information is as follows:
         FORTRAN STOP LAPW2 - FERMI; weighs written


      Input/Output Error 148: Invalid character

      In Procedure: outp
        At Line: 181

      Statement: Formatted READ
           Unit: 1010
   Connected To: ./Cu.help_1040
           Form: Formatted
         Access: Sequential
    Records Read   : 476
    Records Written: 0

   Current I/O Buffer:

    L= 2   78.89084  **********  7846.979******************** -7206.080
                   !


   End of diagnostics
     Who could tell me what is the matter?
                                                                S. R. Sun



  

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