[CP2K-user] second generation CPMD thermodynamic integration don't converge very well

[王锋]

[image: Figure_1.png]

Dear All:

        This is the vertical energy gap of my calculation, and my input 
files are on the .zip file. as shown in the picture, the vertical energy 
gap don't converge even the simulation time is 15ps. Could some one give me 
some advise?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181025/52a6d406/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 0.25.zip
Type: application/zip
Size: 18848 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181025/52a6d406/attachment.zip>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Figure_1.png
Type: image/png
Size: 35824 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181025/52a6d406/attachment.png>