[QE-users] How to fix "ps-label wrong?" error in ld1.x code

[陈科帆]

Hi there,


I'm trying to use ld1.x to generate a Vanadium Norm Conserving pseudopotential with atomic orbitals so that I can calculate density of states with r2scan hybrid functional. 


I'm a beginer using ld1.x and now I'm encounting all different kinds of error message. One of the most confusing error is "ps-label wrong?" I'm not sure what is wrong with my input file.


Here's my input file, it is based on the input file found in V.pbe-spnl-kjpaw_psl.1.0.0.UPF on QE website.


BTW, if there's any other method to walk around generating pseudopotential myself, it is greatly appreciated.


&input
atom='V',
dft='PBE',
config='[Ar] 3d3 4s2 4p0',
rlderiv=2.90,
eminld=-4.0,
emaxld=2.0,
deld=0.01,
nld=3,
iswitch=3
/
&inputp
pseudotype=1,
nlcc=.true.,
lloc=-1,
rcloc=1.41,
file_pseudopw='V.pbe-sp-rrkj.UPF'
rho0=0.001
/
6
3S  1  0  2.00  0.00  0.75  1.55  0.0
4S  2  0  2.00  0.00  0.75  1.60  0.0
3P  2  1  6.00  0.00  0.85  1.40  0.0
4P  3  0  0.00  7.00  0.85  1.40  0.0
3D  3  1  3.00  0.00  1.00  1.55  0.0
3D  3  2  0.00  5.00  1.00  1.55  0.0


Thank you,


Kefan
Department of Materials Science and Engineering
Sichuan University

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