Regarding optimzation of D2O

[Biraj Maskey]

Dear all, 
I am trying to optimize the D2O in NWChem and here I had attached input file. It requires huge time for calculation. Is there and specifc keywords I am missing here?
I have to fix O atoms only here....

[Edoardo Aprà]

Is your aim to run a periodic or a molecular calculation?

[Biraj Maskey]

My aim was to conduct Periodic Calculation and then find Electric Field Gradient tensor values (Specially of H1). However the calculation terminated in mid way. 

[Edoardo Aprà]

if that is the case, please refer to the options listed for the Plane-Wave module at

https://nwchemgit.github.io/Plane-Wave-Density-Functional-Theory.html

The "basis" and "property" input option of your input are only for the gaussian basis molecular module.

The geometry input section is not correct, since the x, y, z coordinate should be fractional coordinates as discussed in

https://nwchemgit.github.io/SYSTEM----Lattice-parameters-for-periodic-systems.html#system-lattice-parameters-for-periodic-systems

[Biraj Maskey]

Thank you! I used fractional coordinate for optimization and it is running now. I have one question regarding electric field gradient tensor calculation. In Gaussian basis module, It is easy to calculate EFG value using property in input section. However, I am unable to find the module to calculate EFG value in plane wave module...