[Wien] 'DSTART'error

I'm not convinced that there is any possible reason to do this, However, if you really believe that this is what you need to do, then you have to create a proper case.struct file where all the atoms are different. In the third column of the atom names you need to add a number, e.g. change Ti to

[Wien] 'DSTART'error

? - Original Message - From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Saturday, October 18, 2008 4:08:39 PM (GMT+0330) Auto-Detected Subject: Re: [Wien] 'DSTART'error I'm not convinced that there is any possible reason

[Wien] 'DSTART'error

at zeus.theochem.tuwien.ac.at Sent: Saturday, October 18, 2008 4:08:39 PM (GMT+0330) Auto-Detected Subject: Re: [Wien] 'DSTART'error I'm not convinced that there is any possible reason to do this, However, if you really believe that this is what you need to do, then you have to create a proper case.struct file where

[Wien] 'DSTART'error

I didn't changed the format of struct. only after structGen and before runnig initialization I entered 1 and 2 for Si such as this: Title F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=bohr 10.20 10.20 10.20 90.00 90.00 90.00 ATOM -1: X=0. Y=0.