[CPMD-list] how to use the uspp package?
cdy2000 at vip.sina.com
cdy2000 at vip.sina.com
Mon Feb 17 14:52:38 CET 2003
Hello,everybody!
I use the cpmd 3.5, but I have no the pseudopotential files. I have downloaded the uspp package from http://www.physics.rutgers.edu/~dhv and I used the command "reform.x" to convert the pseudopotential files such as "008-O-ca--vgrp", but the converted files is invalid yet. maybe the format of the files is invalid, can't be recognized by the programe.
In general, I have some questions:
1. How can I convert the source files to the valid pseudopotential files?
2. How to use the keyword in the section of &DFT...&END? Such as "008-O-ca--vgrp", ca is Ceperley-Alder, does it belong to LDA, right? should I only use FUNCTIONAL LDA, or add some other keywords?
3. When I used the converted pseudopotential files by the command "reform.x" directly, The error information in the result file is "RECPNEW| &ATOM SECTION NOT FOUND
PROGRAM STOPS IN SUBROUTINE RECPNEW|",
then the programe is interrupted, I want to know what can't be found in the ATOM SECTION.
I have no experience in using the CPMD programme, please give me the answer in details.
Please help me!
Yours Sincerely
Cao Dayong
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