[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

amitharani amitharani at nal.res.in
Mon Sep 22 09:59:29 CEST 2014


Hi
I am getting an error { Error in routine bfgs (1): dE0s is positive 
which should never happen }. The output file is attached for your kind 
perusal.This is the 2nd time I am getting the same error consecutively. 
I followed what Nick had suggested on the pwforum to take the relaxed 
co-ordinates, make a new input file and resubmit, but it didn't 
work.Thanks.


-- 
best wishes
amitha
Dr.B.E.Amitha Rani
Principal Scientist
9481025441
080-25086473
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Al2Cu_slabxyre_benzo3b.out
Type: text/x-pascal
Size: 40216 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140922/e8704ae5/attachment.bin>


More information about the users mailing list