USE OF GHOSTS keyword
-
Dear all, i want to use GHOST keyword in order to create an oxygen vacancy in the monoclinic structure of HfO2. when trying to lunch this JOB with the input1.d12, i obtain this msg: SCF abnormal end - no wf written in fort.9.
Also when trying to do that manually by removing one oxygen according to input2.d12 it still fails. How to fix this problem please.
thank you for your kind help -
Hi Othmen!
I think that you have a problem in the geometry sections of your input files. When dealing with monoclinic structures, only one angle (beta) has to be specified as alfa and gamma are 90 by default, see page 22 of Crystal User's Manual. Furthermore, in input1 the atomic coordinates are missing, while in input2 94 atoms coordinates are written but you specified that 95 atoms are present.
Let me know if you have other problems
