Scandium pseudopotential PAW Sc 03Oct2001 bug

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maartendft
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Scandium pseudopotential PAW Sc 03Oct2001 bug

#1 Post by maartendft » Wed Aug 21, 2013 8:18 pm

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
Last edited by maartendft on Wed Aug 21, 2013 8:18 pm, edited 1 time in total.

support_vasp
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Re: Scandium pseudopotential PAW Sc 03Oct2001 bug

#2 Post by support_vasp » Tue Sep 10, 2024 2:28 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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