[CPMD-list] how to transfer UPF format to PSP of USPP

Juerg Hutter hutter at pci.unizh.ch
Tue Nov 28 09:13:53 CET 2006


> Dear cpmd user,
>
> Is anybody know if there are any toolkits or programs
> that can transfer the UPF format of USPP file to its PSP
> or other formats?
>
Hi

the best way is to use the original atomic code from David Vanderbilt.
All the parameters needed to run the atomic code are given in the
UPF format.
http://www.physics.rutgers.edu/~dhv/uspp/

regards

Juerg Hutter



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