My Community

Hello,

I am optimizing a cluster which is in doublet spin state. I have used IDIPOL=4 in my INCAR file.

But I am getting strange Total energy for the system, because there is fluctuation in the dipole and quadrupol energy correction. Could anyone explain me why this happens?

Thanks,
agalya


dipol+quadrupol energy correction 0.001190 eV
dipol+quadrupol energy correction 0.001124 eV
dipol+quadrupol energy correction 0.001158 eV
dipol+quadrupol energy correction 0.003760 eV
dipol+quadrupol energy correction 0.003963 eV
dipol+quadrupol energy correction 71.630369 eV
dipol+quadrupol energy correction 0.470311 eV
dipol+quadrupol energy correction 0.000728 eV
dipol+quadrupol energy correction 0.000647 eV
dipol+quadrupol energy correction 0.000736 eV
dipol+quadrupol energy correction 0.000733 eV
dipol+quadrupol energy correction 0.000681 eV
dipol+quadrupol energy correction 0.000696 eV
dipol+quadrupol energy correction 13.080972 eV
dipol+quadrupol energy correction 0.260860 eV
dipol+quadrupol energy correction 77.729432 eV
dipol+quadrupol energy correction 15.859496 eV
dipol+quadrupol energy correction 4.148174 eV
dipol+quadrupol energy correction 0.001325 eV
dipol+quadrupol energy correction 78.367402 eV
dipol+quadrupol energy correction 0.263729 eV
dipol+quadrupol energy correction 0.001236 eV
dipol+quadrupol energy correction 0.001213 eV
dipol+quadrupol energy correction 0.001202 eV
dipol+quadrupol energy correction 0.001202 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001201 eV
dipol+quadrupol energy correction 0.001199 eV
dipol+quadrupol energy correction 0.001194 eV
dipol+quadrupol energy correction 0.001186 eV
dipol+quadrupol energy correction 0.001167 eV
dipol+quadrupol energy correction 0.001122 eV
dipol+quadrupol energy correction 0.001069 eV
dipol+quadrupol energy correction 0.001006 eV
dipol+quadrupol energy correction 1.400651 eV
dipol+quadrupol energy correction 34.194270 eV
dipol+quadrupol energy correction 86.229296 eV
dipol+quadrupol energy correction 60.821866 eV
dipol+quadrupol energy correction 21.609840 eV
dipol+quadrupol energy correction 0.001205 eV
dipol+quadrupol energy correction 0.810162 eV
dipol+quadrupol energy correction 208.437887 eV
dipol+quadrupol energy correction 1.679025 eV
dipol+quadrupol energy correction 0.133605 eV
dipol+quadrupol energy correction 0.144893 eV
dipol+quadrupol energy correction 0.000901 eV
dipol+quadrupol energy correction 0.000897 eV
dipol+quadrupol energy correction 0.000901 eV
dipol+quadrupol energy correction 53.919030 eV
dipol+quadrupol energy correction 0.003262 eV
dipol+quadrupol energy correction 0.000933 eV
dipol+quadrupol energy correction 0.000926 eV
dipol+quadrupol energy correction 0.000929 eV
dipol+quadrupol energy correction 0.000921 eV
dipol+quadrupol energy correction 0.000891 eV
dipol+quadrupol energy correction 0.000872 eV
dipol+quadrupol energy correction 0.000801 eV
dipol+quadrupol energy correction 0.001539 eV
dipol+quadrupol energy correction 0.353043 eV
dipol+quadrupol energy correction 0.000809 eV
dipol+quadrupol energy correction 60.807590 eV
dipol+quadrupol energy correction 0.002932 eV
dipol+quadrupol energy correction 8.547474 eV
dipol+quadrupol energy correction 81.859624 eV
dipol+quadrupol energy correction 21.939659 eV
dipol+quadrupol energy correction 15.666733 eV
dipol+quadrupol energy correction 0.370981 eV
dipol+quadrupol energy correction 4.503914 eV
dipol+quadrupol energy correction 4.503928 eV
dipol+quadrupol energy correction 4.134087 eV
dipol+quadrupol energy correction 0.000790 eV
dipol+quadrupol energy correction 0.000772 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000764 eV
dipol+quadrupol energy correction 0.000765 eV
dipol+quadrupol energy correction 0.000766 eV
dipol+quadrupol energy correction 72.932898 eV
dipol+quadrupol energy correction 4.126994 eV
dipol+quadrupol energy correction 4.135790 eV
dipol+quadrupol energy correction 0.000816 eV
dipol+quadrupol energy correction 60.779746 eV
dipol+quadrupol energy correction 3.432782 eV
dipol+quadrupol energy correction 45.055367 eV
dipol+quadrupol energy correction 37.476622 eV
dipol+quadrupol energy correction 0.000722 eV
dipol+quadrupol energy correction 223.815983 eV

1) most probably, the origin of the dipol fluctuates. Please check if this really is the case by having a look in OUTCAR (grep for 'min pos'; giving the position on the fftp-grid). If so, I would suggest to fix it via the DIPOL= tag.
2) Please also check the last column (the charge density residual vector, rms(c)) of OSZICAR: this shows whether the charge densities converge: the numbers should decrease during the electronic scf procedure. If the charge densities fluctuate, please decrease the mixing parameters (AMIX, BMIX, AMIX_MAG, BMIX_MAG)

Hello,

I want to fix the origin of the dipol, using DIPOL=tag.

But I do not know how to get the value for the center the cell. Could you please give me some example, how to calculate the center of the cell in direct coordinates?

Thanks,