My Community

Dear experts community

I am having the following warning message in my calculation for ZnS doped with Co " You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! " my INCAR and POTCAR files are specifying a GGA functional (GGA = PE in INCAR and PAW_GGA Zn S Co in POTCAR). So, they appear to be consistent.

Can any one please help me to point my mistake.

Thank you in advance for the constant

Please see my INCAR
SYSTEM = ZnS:Co
ISTART = 0
ICHARG = 2
INIWAV = 1
ENCUT = 520
PREC = Accurate
ISMEAR = 0
SIGMA = 0.05
IALGO = 38
LREAL = Auto
EDIFF = 1E-5
EDIFFG = -1E-2
NSW = 60
ISIF = 3
IBRION = 2
POTIM = 0.5
LWAVE = .FALSE.
LCHARG = .FALSE.
LMAXMIX = 4
LASPH = .TRUE.
GGA = PE
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2
LDAUU = 0.0 0.0 1.80
ISPIN = 2
MAGMOM = 0*1 0*1 5*1


Sherif Yehia

Hello!

Please attach your input and output files according to the forum posting guidelines so we can have a closer look at your setup. Thank you!

Best,
Andreas Singraber

Dear

I am very sorry for the inconvenient message I will try to be more clear

Thank you
Sherif