[CPMD-list] Use of KOHN-SHAM energies

[kohsj at ihpc.a-star.edu.sg]

Hi John,

I've posted the same question before.  Just search down a few threads for this month (May 2004), and you'll find the answer.

Adrian.




----- Original Message -----
From: John Kofi Dogbe <dogbe at unr.nevada.edu>
Date: Tuesday, May 25, 2004 4:15 pm
Subject: [CPMD-list] Use of KOHN-SHAM energies

 Dear CPMD users,
 
 I have been trying to use the KOHN-SHAM keyword without success. CPMD
 terminates with an error that it has a problem reading the input 
 file. I
 then tried it on the water molecule tutorial with the same error.
 Here's the first few lines of the input file:
 
 &CPMD
  KOHN-SHAM ENERGIES
  RHOOUT
  ...
 &END
 
 The program only reads the first two lines and dies! Passing options to
 the keyword doesn't help either.
 
 Is there anything more to how to specify this keyword than what the 
 manualsays? By the way, when I use OPTIMIZE WAVEFUNCTION in place of 
 KOHN-SHAM,
 the program runs without any problem!
 
 Any suggestions will be appreciated.
 Thank you.
 John
 --
 **The first is not necessarily the Leader**
 
 	"If I have spoken evil, bear witness of the evil:
        	but if well, why smitest thou me?"
                        	-- Jesus Christ (John, 18:23)
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