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Dear all,

I am new to VASP, really i am confusing that , which POTCAR file i need to take to do HSEo and LDA+U and GGA+U calculations?????

and need we give any parameters in INCAR file?????? please help me in this case.


Thank you

Dear Anji,

You may add below tags in your INCAR for HSE with mixing factor alph = 0.25 .

##############################################################################
LHFCALC = .TRUE. ! Hartree-Fock type calculations are performed.
HFSCREEN= 0.2 !
ALGO = All ! For metals = Damped , for insulator = All
PRECFOCK=f ! controls the FFT gris for the exact exchange (HF) routines
Amount of exact/DFT exchange and correlation:
AEXX = 0.25 ! fraction of exact exchange
AGGAX = 0.75 ! fraction of LDA correlation energy
##############################################################################

Thank you very much sir....

Dear Sir

I have Used above keywords to run the HSE06 method, i got the OUTCAR like as below attached file....i confusing whether this job is completed or failed ?? Can anyone please check and suggest me further.

Thanks in advance

Anji Babu


OUTCAR
k-point 61 : -0.4375 0.3750 0.4375 plane waves: 11092
k-point 62 : -0.3125 0.3750 0.4375 plane waves: 11078
k-point 63 : -0.1875 0.3750 0.4375 plane waves: 11114
k-point 64 : -0.0625 0.3750 0.4375 plane waves: 11097

maximum and minimum number of plane-waves per node : 11137 11071

maximum number of plane-waves: 11137
maximum index in each direction:
IXMAX= 11 IYMAX= 19 IZMAX= 12
IXMIN= -11 IYMIN= -20 IZMIN= -12

NGX is ok and might be reduce to 46
NGY is ok and might be reduce to 80
NGZ is ok and might be reduce to 50

serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)


FFT grid for exact exchange (Hartree Fock)
NGX = 24; NGY = 42; NGZ = 28


Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.265 (default was 0.979)
energy cutoff for augmentation 2400.0
for species 2 augmentation radius 1.022 (default was 0.959)
energy cutoff for augmentation 2400.0
for species 3 augmentation radius 1.034 (default was 0.970)
energy cutoff for augmentation 2400.0

I think there is no special problem up to this point.
Did you got some error message in the output log after?

Kim.

I did not found any ERROR massage sir, Those line are ending line in OUTCAR file .
and also i"d like to know the more details HSE06 method?? and which are the things are effective towards HSE06method???? means INCAR, POSCAR. POTCAR, KPOINTS...etc

Thanks in Advance
ANJI BABU