Scandium pseudopotential PAW Sc 03Oct2001 bug

[maartendft]

Hello,

There seems to be something wrong with the scandium pseudopotential dated PAW Sc 03Oct2001.

head POTCAR:
PAW Sc 03Oct2001
3.00000000000000000
parameters from PSCTR are:
VRHFIN =Sc: 3s3p4s3d
LEXCH = CA
EATOM = 45.3998 eV, 3.3368 Ry

TITEL = PAW Sc 03Oct2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no


I did a structural relaxation from this starting configuration:
Sc2
1.00000000000000
3.2334903393118348 -0.0000000154109839 0.0000000000000000
-1.6167446962842551 2.8002841417971993 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.9824504531723646
Sc
2
Direct
0.3333330000000032 0.6666669999999968 0.2500000000000000
0.6666669999999968 0.3333330000000032 0.7500000000000000

The stresses changed during the relaxation as follows: (they increased in magnitude)
in kB -447.87597 -447.87577 -470.54770 -0.00007 0.00000 0.00000
in kB -590.17359 -590.17336 -612.36353 -0.00008 0.00000 0.00000
in kB -978.51874 -978.51849 -977.04416 -0.00009 0.00000 0.00000
in kB -4341.61301 -4341.61390 -4803.90247 0.00032 0.00000 0.00000

And the energy changed as: (the energy decreased, even though the stresses got larger in magnitude)
1 F= -.46802002E+02 E0= -.46801901E+02 d E =-.468020E+02
2 F= -.49367180E+02 E0= -.49367129E+02 d E =-.256518E+01
3 F= -.55462913E+02 E0= -.55462945E+02 d E =-.866091E+01
4 F= -.73535479E+02 E0= -.73535397E+02 d E =-.267335E+02

KPOINTS:
26x26x22
0
Gamma
26 26 22
0 0 0

INCAR:
ISTART = 0
PREC = Accurate
ICHARG = 1
ISMEAR = 1
POTIM = 0.1
SIGMA = 0.1
ISPIN = 1
IBRION = 2
NSW = 100
VOSKOWN = 1
LREAL = AUTO
#NBANDS = 300
#MAGMOM = 1*0.0 54*2.5
ENCUT = 600
ADDGRID = .FALSE.
LWAVE = .FALSE.
EDIFFG = 0.000001
EDIFF = 0.000001
#ISIF = 0 #relax ions
#ISIF = 2 #relax ions, calc stress
#ISIF = 3 #relax ions,shape,volume
#ISIF = 4 #relax ions,shape
#ISIF = 5 #relax shape
#ISIF = 6 #relax shape,volume
#ISIF = 7 #relax volume
ISIF = 3
System = Sc

Final configuration was:
Sc2
1.00000000000000
1.8744580721916382 -0.0000002321929036 0.0000000000000000
-0.9372289550297602 1.6233285926066054 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.7823268564013732
Sc
2
Direct
0.3333330000000032 0.6666669999999968 0.2500000000000000
0.6666669999999968 0.3333330000000032 0.7500000000000000

[support_vasp]

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