Dear all,
I am trying to build a relativistic USPP in order to check the spin-orbit
effect on chromium.
Here is attached my input to create the USPP. However, when I run ld1.x, I get
an error:
Program LD1 v.4.1 starts ...
Today is 10Sep2010 at 15:50:24
!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!
Message from routine ld1_readin:
US requires at least two energies per channel 4S
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_setup : error # 1
all electron wfc corresponding to pseudo-state 4P not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Could you enlight me on that error?
Thank you,
Parwana HABIBI
Ph.D student,
CEA-Saclay,
DSM/IRAMIS/SPCSI
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