[Wien] L2main QTL-B error in H3PO4 added AFM hematite slab

[swati chaudhury]

Dear all Wien users,
I wish you all a happy new year.
I am now in trouble with famous L2main QTL-B error. I have placed a H3PO4 molecule in H-terminated AFM hematite slab. scf  gave  L2main QTL-B error message( LAPW2 –up) in the first cycle and programme ended. I have tried by using –in1 switch or changing global E-parameter. But it does not help any more. So please suggest. Thanks in advance.
Regards.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H50_super.struct
Type: application/octet-stream
Size: 13183 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090102/e1c07d83/H50_super.obj