Questions and Answers

0 Like 0 Dislike

Maxim Arsent'ev

GGA only psp for Ce?

Hello! I ran the calculation with Ce and got a message:

pspatm: WARNING – Pseudopotential file pspxc= 11, not equal to input ixc= 1. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue.

So this means that for Ce GGA only psp is awailable? Is there any possibility to upload, or change psp to LDA? (I use uploading file for the nanohub abinit tool)

Report abuse

1 Responses

  1. 0 Like 0 Dislike

    Benjamin P Haley

    Hi Maxim, Thanks for bringing this issue to our attention. We have added an LDA psp for Ce to ABINIT tool on nanoHUB. In the future, you can file a support ticket using the “Need Help?” button on the right side of the tool bar on any nanoHUB page to bring this to our attention sooner. Thanks for helping us improve the tool.

    Cancel Report abuse

    Please login to answer the question.