restart a dft calculation

[Hadeel Moustafa]

hello everyone,

I just started using nwchem and have a question regarding restart.

I'm trying to make a DFT calculation that runs 10 times and makes 20 restart, like this

start molecule

SCRATCH_DIR ./scratch/

PERMANENT_DIR ./results/

MEMORY total 64 gb

ECHO

title “molecule 3"

geometry units angstroms print xyz autosym

  C       -2.06140       -0.00020       -0.14230

  ...

end

basis segment cartesian

  * library 6-31g(d,p) file ./../basis_sets/

end

dft

  xc b3lyp

end

driver

  maxiter 10

end

set driver:linopt 0

set driver:loose default

task dft optimize






But after running 10 times it says 

 ------------------------------------------------------------------------
 dft optimize failed                                                                                0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    83:                      task dft optimize
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This type of error is most commonly associated with calculations not reaching convergence criteria
 ------------------------------------------------------------------------
 For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki


how can I get use of the restart option?

with best regards

Hadeel

[Edoardo Aprà]

I am not 100% sure I understand this question.

Anyhow, the recommend syntax of a restart file is to keep the lines of the restart file to a minimum.

For example, the restart file for the case posted here could be

restart molecule

SCRATCH_DIR ./scratch/
PERMANENT_DIR ./results/
MEMORY total 64 gb
ECHO

task dft optimize