[CPMD-list] UPF pp-files from pwscf.org with CPMD

[Axel Kohlmeyer]

On Tue, 26 Sep 2006, Norbert Lümmen wrote:

NL> Hi everyone!

norbert,

thanks for your clear and detailed report. however...

NL> I'm trying to use some of the pseudopotential-files in UPF-format created by 
NL> Axel Kohlmeyer that can be found on the pwscf.org website (for example 
NL> O.pbe-van_ak.UPF).

... UPF support in CPMD is very limited and experimental. it only works
for a select number of norm-conserving pseudopotentials. ultra-soft
pseudopotentials in UPF format are not supported at all (there should
be a test and a warning, but that is what happens with experimental 
code).

you can get the corresponding pseudopotentials in native vdb format
from either the contrib section of the www.cpmd.org download area
or from juerg hutter's homepage. at:

http://www.pci.unizh.ch/gruppe.hutter/e/information.html

best regards,
    axel.

p.s.: if you have the time, please try compiling cpmd with 
'-fast', or '-O2 -Munroll' instead of '-fastsse' and let 
me know which one is faster...

[...]

NL> 
NL> 
NL> What is going wrong?
NL> 
NL> Best regards,
NL> Norbert Lümmen.
NL> 
NL> _______________________________________________
NL> CPMD-list mailing list
NL> CPMD-list at cpmd.org
NL> http://cpmd.org/mailman/listinfo/cpmd-list
NL> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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