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/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090308/cfe4eaed/attachment-0001.htm
