Re.: [CP2K:4431] Error in charges increases every OUTER_SCF cycle.

shoutian sun sunshou... at yahoo.com.cn
Fri May 17 03:10:48 CEST 2013


Hi John,
I think you may miss to use the smooth method in your input.
Please try to add XC_GRID in the &XC part like this:
    &XC
...............
      &XC_GRID
         XC_SMOOTH_RHO NN10
         XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID
..............
    &END XC


Regards,


________________________________
 发件人: John <jj... at yahoo.com>
收件人: cp... at googlegroups.com 
发送日期: 2013年5月17日, 星期五, 2:19 上午
主题: [CP2K:4431] Error in charges increases every OUTER_SCF cycle.
 


cp2k wizards,

It appears that the error in the electron density on grids increases every OUTER_SCF cycle in my recent builds of cp2k.  I am currently using the development and 2.3 branches of cp2k.  

These errors make the SCF very unstable, which is the opposite of the purpose of the OUTER_SCF.

I have noticed this happens in my intel and gnu builds of cp2k.  Almost all of the registry  tests pass in these builds.  Has anyone else noticed this issue with the OUTER_SCF?

I have attached sample output and input for a small case to demonstrate this issue with OUTER_SCF.

I would appreciate it, if anyone can explain why this happens.

Thanks.

John J. Low
Argonne National Laboratory
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