Dr. Lorenzo Paulatto,
Thank you so much for the detailed information.
However, I did not find the suitable PP in GBRV library or the pslibrary.
Actually, I want to generate Troullier-Martins norm-conserving PBE PP with the
ionized configurations (3p)6(4s)0(3d)0, (4p)6(5s)0(4d)0, and (5p)6(6s)0(5d)0
for K, Rb, and Cs, respectively. The nonlinear core correction is applied to
all the three elements and the scalar relativistic effects are taken into
account in Rb and Cs.
The input file for Rb is shown below:
###############################
&input
iswitch=3,
rlderiv=1.5,
eminld=-8.0,
emaxld=0.0,
deld=0.01d0,
nld=4,
rel=1,
zed=37.0,
config="[Ar] 3d10 4s2 4p6 5s0 4d0"
dft='PBE',
/
&inputp
tm=.true.
lloc=-1,
nlcc=.true.
rcloc=1.5
rcore=1.2,
pseudotype=1,
file_pseudopw='Rb.pbe-mt_scalar.UPF',
/
3
5S 5 0 0.00 0.00 1.50 1.50
4P 4 1 6.00 0.00 1.50 1.50
4D 4 2 0.00 0.00 1.50 1.50
###############################
I tried to change some parameters like nlcc, rcloc, etc. it doesn't work,
always with the error information:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine run_pseudo (1):
Errors in PS-KS equation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Best regards
Zhishuo Huang_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
