Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

Dear Prof. Marks, Dear Peter, Thank you both for your comments. It took a little while for me to digest them. Let me try and answer some of your points. On 11/30/2015 04:40 PM, Laurence Marks wrote: > In your case this "disturbed" 14.2 and it is adjusting the greed > down to try and stabilize.

Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

The problem of :FCHECK has two sides: If it is big for a well converged calculation, it means that the RMTs are not well chosen. If it gets too big during MSR1a, it means that the minimization might advance badly since the forces are too wrong, or it could also mean that minimization moves

[Wien] :FCHECK in Wien2k 13.1 vs. 14

Hi List, I reply to this thread . This is still about the same set of oxide calculations. Laurence Marks alerted me that :FCHECK (sum of forces) was large (see below). This is the same over a set of similar

Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

Yesand no. In 14.2 Peter added a "Push" for the 1st iteration if :DIS is small, some lines starting with #check :dis of first cycle and rerun mixer with increased mixing after the execution of mixer This was added to avoid stagnation where it just takes a few small steps and stops. In your