[Wien] Formation energy + some other queries!

[Nandan Tandon]

We searched on the mailing list but could not resolve some of the issues and am
therefore writing to you for help.

1. We need to calculate the Formation energies for impurities in some
semiconductor material. Thus an algebra with the total energies of different
systems. I therefore need to know the zero of my energy. I am not able to find
where this value is written. Should be in case.scf0. Can you please tell us
where to look for average interstitial potential or the zero of energy for a
particular case?

2. This problem we are facing with the 06, 07 versions. Earlier, there was a
provision in case.in1 file that unit could be specified and accordingly the
k-list will be read from in1 or case.klist file. Now the program does not allow
us to read the k-list from in1. Why such a change has been made? Actually I
find that there is a rewind command for the specific unit and if it is unit 5,
case.in1 is rewind and there is an error. I did not see any such problem on the
mailing list. We also posted the question but there was no reply even after
putting it 2-3 times. Hence I want to knwo if we are making any error or is
there a problem. I will accordingly send you the actual files and the error we
are getting.

3. We are also not able to run self-consistency for Monkhost mesh/ special
k-points? Please guide us where to get the information regarding this. We are
doing slab calculations and for the large supercell we wish to use Monkhost
mesh for reducing the computations.

Regards

Thanks in advance,

Nandan.