[CPMD-list] Getting lattice constant of Pt bulk

[Hong Won Keon]

Hi, CPMD-lists,

 

I'm in trouble with getting lattice constant of Pt bulk.

I've tried many ways to do so, but still struggling.

 

I chose 3 PP - Goedecker PP, US PW91 PP which are available in CPMD and
website and TM PW91 which I generate using fhi98PP.

 

To get equilibrium lattice constant, I did first, run "single point
calculation - Wavefunction Optimization" then do "murnaghan fitting"
with murn.x that was downloaded in fhi website. However, I cannot get
good lattice constant which should be close to 3.92~4.0 A. 

Some say my calculation may be wrong. So I attach my input files for
each PPs. Please give me some advice.

 

For TM PW91, I'm struggling to find out good PPs. To find out good PP, I
check the PP with lattice constant. But still too far.

 

 

Please help me!

 

Thanks,

 

Hong won keon 

  

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050330/29335d82/attachment.html 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt_wopt2.inp
Type: application/octet-stream
Size: 409 bytes
Desc: Pt_wopt2.inp
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050330/29335d82/attachment.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt_wopt3.inp
Type: application/octet-stream
Size: 460 bytes
Desc: Pt_wopt3.inp
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050330/29335d82/attachment-0001.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Pt_wopt.inp
Type: application/octet-stream
Size: 475 bytes
Desc: Pt_wopt.inp
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050330/29335d82/attachment-0002.obj