[Wien] volume optimization and case.in1 file

[Stefaan Cottenier]

> however when i read the Cd
> example,i am confused. Why there is no local orbital by using a step and
> 'STOP'?

Because for Cd, the -in1new option is used, which is explained in the
preceding paragraph (6.1.4. Automatic determination of linearization
energies).

> And actaully i am not able to get the
> same ENE and EFG data even though i use the same case.in1 file shown on
> p36. I get much lower energy and my gradient tensor is negative.

If you have used this case.in1 with 0.000 everywhere but did not
include -in1new in your command line, then most likely you will have
produced an incorrect result.

Stefaan