[Pw_forum] ld1.x & US requires...

[Paul M. Grant]

To All:

Recently, like today, I tried constructing a new PP for Fe, favored toward
2+.  Problems.  Reasons follow at the end of this note.  Refer to
http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/atomic/ld1_readin.f90
.

The input script to ld1.x is below:

&input
   title='Fe 3d6_4s2',
   zed=26.0,
   rel=1,
   config='[Ar] 3d6.0 4s2.0',
   iswitch=3,
   dft='LDA',
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Fe.pz-3d6_4s2-rrkjus.UPF',
   author='PMG',
 /
2
3D  3  2  6.00  0.00  1.60  2.20
4S  1  0  2.00  0.00  2.00  2.20        

And on invoking ld1.x, I get the complaint in the subject line.  My reading
of the O-Sesame log is that this message is more of a complaint, than an
showstopper.  Using the "new" PP did not seem to give any problem, outside
an overall absolute value of ground state energy, on various post-processing
measurements, such as those produced by dos.x.  BTW, I don't get this agony
for a similar PP input for 3d9_4s2.

Why did I bother doing this exercise?  Simply because dos.x apparently
arranges the notation for the projected pdos output according to the
sequence of states listed in the PP.  For Cu, it is 3d-4s, whereas for Ni,
Co, Fe, and Mn, it is the reverse.

Sigh, -Paul


Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com <http://www.w2agz.com/> 
 
 


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