VASP cannot be calculated for surfaces containing Cs elements

[yu_meng]

Official and fellow users, hello.
Recently, when I used VASP to calculate the system containing Cs, I found that VASP could not calculate normally when calculating the surface system containing Cs elements, and always terminated the calculation improperly, and vasp.out file reported the following errors. "{ 0, 2}: On entry to PZSTEIN parameter number 4 had an illegal value { 0, 3}: On entry to PZSTEIN parameter number 4 had an illegal value".
vasp.err file reported this errors "malloc(): unsorted double linked list corrupted
malloc(): unsorted double linked list corrupted
corrupted double-linked list
corrupted double-linked list
corrupted double-linked list
corrupted double-linked list
malloc(): unsorted double linked list corrupted".
In addtion, my calculation task input and error report files are attached.
I would like to ask you whether you have encountered this problem, and hope to guide how to solve it. Very anxious, thank you very much for your help!

[andreas.singraber]

Hello!

I tried your test cases with the latest VASP version (6.4.3) and did receive comparable errors. Fortunately, we recently had a similar report on the forum and the issues were resolved with a new POTCAR file for Cs. Please have a look at this topic and download the new POTCAR from the this post. This file is also part of our latest release of potpaw_PBE collection. After updating the POTCAR file I did not experience any more issues with your three test cases.

By the way, please note that you have some typos in your INCAR files:

Code: Select all

ADDFRID   =>  ADDGRID  (case3)
AMIX MAG  =>  AMIX_MAG (case2, case3)
BMIX MAG  =>  BMIX_MAG (case2, case3)

Best,
Andreas Singraber