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I have been trying to do Piezoelectric and Elastic calculations for my system in VASP, and i ended up with this error.

Spin polarized Harris functional is a good joke

What am I doing wrong? Here is the INCAR I used for piezoelectric.

LWAVE=.TRUE.
LCHARG=.TRUE.
ENCUT = 550
PREC = Accurate
ISTART = 1
ICHARG= 11
LREAL= Auto
ALGO =  Fast
LORBIT=11
LEPSILON= .TRUE.

#--------- Electronic relaxation --------
ISMEAR = 0
SIGMA = 0.01
NELM = 60
NELMIN = 6
EDIFF = 0.0000001

#--------- Magnetic calculation ------------
ISPIN = 2
MAGMOM = 8*5 8*5 24*5

#------- IONIC Relaxation -----
NSW = 1
IBRION = 8
ISIF = 3

#-------- SLR ---------
POTIM = 0.015
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  • $\begingroup$ You should use a more descriptive title. I think that the error that was thrown is quite informative: Was it your intention to use the Harris functional? $\endgroup$ Jan 22 at 5:39
  • $\begingroup$ @naturallyinconsistent - VASP tells it is ICHARG=12 which uses Harris-Foulkes (HF) functional. I did not intend to use it. $\endgroup$ Jan 22 at 5:46
  • $\begingroup$ 'Spin polarized Harris functional is a good joke' usually appears when you have conflicting parameters, try to re-run with NSW = 0 and see if the error still exist $\endgroup$ Jan 22 at 6:09
  • $\begingroup$ I just saw that you have ICHARG= 11 and you set IBRION = 8? Sorry what are you trying to calculate here? $\endgroup$ Jan 22 at 6:21
  • $\begingroup$ So we don't need CHGCAR for Piezoelectric calculation? Sorry, I am just starting out with DFT. Since we need it to calculate DOS, i thought we will need it for phonon/piezoelectric as well. @JaafarMehrez $\endgroup$ Jan 22 at 6:35

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