QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on May 3, 2018, 03:43

Title: the iteration control, the mixing variable and and algorith can not be changed
Post by: njuxyh on May 3, 2018, 03:43

Dear Sir;
 in my VNL gui, (2017.12 VERSION ,)the new calculator--->iteration control>>>> mixing variable and and algorith can not show the drop down option.please see the figure. others option seems OK

please check it

thanks very much.

my system is linux, Linux version 2.6.32-220.el6.x86_64 (mockbuild@x86-004.build.bos.redhat.com) (gcc version 4.4.5 20110214 (Red Hat 4.4.5-6) (GCC)

Title: Re: the iteration control, the mixing variable and and algorith can not be changed
Post by: mlee on May 3, 2018, 10:38

Hello,
There are not any more option for Algorithm and Mixing variable in Iteration Control in the VNL GUI.
That's why you see only PulayMixer and hamiltonianVarible.
But if you look at the linked page, there are more options(PulayMixer, AndersonMixer) for the Algorithm in ATK.
You need to edit in the script if you would like to use different Algorithm.
https://docs.quantumwise.com/manuals/Types/IterationControlParameters/IterationControlParameters.html.