[Wien] WARNING IN Commandline: x lstart

2010-06-16 Thread Sylvain Cristol
Hi, I think there is a problem in the automatic setting of R0 in the last version of structgen. If I create the case.struct file from case.cif, I get R0=0.05 for Re and lstart runs without any warning. If I enter manually the positions in structgen I get R0=0.0001 for Re and lstart

[Wien] WARNING IN Commandline: x lstart

2010-06-16 Thread Peter Blaha
I cannot verify such a problem. In my w2web/structgen it sets R0 correctly. Sylvain Cristol schrieb: Hi, I think there is a problem in the automatic setting of R0 in the last version of structgen. If I create the case.struct file from case.cif, I get R0=0.05 for Re and lstart runs