SCF-Error

[thamim m]

Hi everyone,

Greetings of the day. I am a new user of NWchem. I was trying to do DFT optimisation calculation and ended up with an error like this - Received an Error in Communication: (6291456) 0:grpwrite: insuff eafsize:

add input line set grid:eaf_size_in_dbl 6304257. 

Even i include the key word set grid:eaf_size_in_dbl  8500000 in my input line but still am getting error. Can any one help me to sort out this problem.

Thanks in advance.

M.Thamim

[Edoardo Aprà]

Try the following

...

 set grid:eaf_size_in_dbl     12565433

task dft optimize

[thamim m]

Dear  Edoardo Aprà,

I try this above mentioned key-word in my input line but again am getting error like : WARNING : Found    23 linear dependencies
Looking forward your response

Thanks in advance.

M.Thamim

[Edoardo Aprà]

The warning message found in the output file is not an error. It is just an indication of potential numerical instability. To avoid this issue, you can switch from the default cartesian to spherical basis set as shown in the input snippet below.

basis spherical
  * library 6-311++G**
end

[thamim m]

Dear  Edoardo Aprà,

Again am getting the warning message like : WARNING : Found    23 linear dependencies
Looking forward your response

Thanks in advance.

M.Thamim

[Edoardo Aprà]

As I mentioned in the Dec 3 posting, that's a warning, not an error message.

If you are trying to speed up the calculation you might want to change the input file in the following way

...

dft
  direct
  xc b3lyp
end

set quickguess t

task dft

[thamim m]

Dear  Edoardo Aprà,

I tried all the way and followed all your instruction, but still my input is not optimised. Herewith i attached the output files for your kind perusal
Looking forward your response

Thanks in advance.

M.Thamim