[SPAM?] Re: Re: [Wien] [SPAM?] question of dstart

[Michael Gurnett]

----- Original Message ----- 
From: "L.Z. Sun" <lzsun at mail.sitp.ac.cn>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 11, 2003 9:42 AM
Subject: [SPAM?] Re: Re: [Wien] [SPAM?] question of dstart


  Dear Torsten:
thank you very much
the problem solved and program run well :-)
Best regards
          L.Z. Sun



Well, the easy thing to do is:

1. Maximize RMT (in case.struct).
2. Lower GMAX (in case.in2(c)).
3. Lover RMT*kmax (in case.in1(c)).

after, of course, checking that your struct file is ok.

What seems to cause the trouble is the number of plane waves - more than
a million! This also causes the long time for dstart to run.

If you really need more than a million plane waves, change the source
code of dstart (and maybe more, check the read function in lapw0) to
produce 7 significant digits when it writes the number of plane waves.

Best regards,
Torsten.

ËïÁ¢ÖÒ wrote:
>>  dear wien2k user:
>>     i am calculating of a 16 atoms cluster of GaAs. the super cell i have
chosen as p1 and lattice constant is 20 angstroms and put that 16 atoms
cluster in the center of the super cell.
>>  when i run x dstart -c it consum so much time say 24 hours. but the
gaas.clmsum file have some thing wrong likes below:
>>        NUMBER OF PW******
>>  then run lapw0 it crshed and show below information:
>>
>>  Input/Output Error 148: Invalid character
>>
>>     In Procedure: main program
>>          At Line: 394
>>
>>        Statement: Formatted READ
>>             Unit: 8
>>     Connected To: gaas.clmsum
>>             Form: Formatted
>>           Access: Sequential
>>  Records Read   : 156934
>>  Records Written: 0
>>
>>  Current I/O Buffer:
>>
>>   NUMBER OF PW******
>>               !
>>  End of diagnostics
>>
>>  how can i deal with this ? any suggestion is welcome!
>>  L.Z. Sun
>>
>>  _______________________________________________
>>  Wien mailing list
>>  Wien at zeus.theochem.tuwien.ac.at
>>  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/


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