From NWChem
Viewed 585 times, With a total of 2 Posts

Clicked A Few Times
Threads 10
Posts 15


3:37:24 AM PST  Tue, Jan 24th 2017 

Hi,
I tried to calculate exchange energy of transition element Titanium(Ti). I took the input file in the following form
START Ti
TITLE "TITANIUM"
GEOMETRY
Ti 0 0 0
END
BASIS SPHERICAL
Ti LIBRARY 631G
END
DFT
XC becke88
MULT 3
END
scf; thresh 1e10; end
TASK DFT energy
I am getting an error in the following form
0:dft energy failed: Received an Error in Communication.
I don't understand what my mistake is please help me.




Forum Regular
Threads 1
Posts 177


7:29:12 AM PST  Tue, Jan 24th 2017 

Your SCF did not converge within the maximum number of iterations that was specified, in this case that would be the default of 30. Use the maxiter keyword in your DFT input to increase the maximum number of iterations (http://www.nwchemsw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#ITERA...).
Also, if you want to tighten the SCF convergence threshold when doing a DFT calculation, use the convergence keyword in the DFT input (http://www.nwchemsw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#CONVE...).




Clicked A Few Times
Threads 10
Posts 15


10:32:59 AM PST  Tue, Jan 24th 2017 

Thank you for your help and it solves my problem.



AWC's:
2.5.10 MediaWiki  Stand Alone Forum Extension
Forum theme style by: AWC