Problem in the ALGO = CHI step.

Queries about input and output files, running specific calculations, etc.


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atul_pandey
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Problem in the ALGO = CHI step.

#1 Post by atul_pandey » Mon Jul 03, 2023 7:18 pm

Sir,
I am trying to calculate frequency dependent dielectric constant including local filed effect at the level of RPA.
I have taken this incar tag:
DIEK_3
ISMEAR = 0 # considere Gaussian Smearing
SIGMA = 0.01 # take gaussian smearing width as 0.01
EDIFF = 1E-08 # iteration convergence energy in eV
ALGO = CHI
NBANDS = 250
LWAVE = .FALSE.
LCHARG = .FALSE.

but not getting INVERSE MACROSCOPIC DIELECTRIC TENSOR in OUTCAR.
I am getting this in alst of OUTCAR:
k-point 754 : 0.4062-0.4062 0.0000 plane waves: 2420
k-point 755 : -0.4062 0.0000 0.0000 plane waves: 2420
k-point 756 : 0.4062 0.0000 0.0000 plane waves: 2420
k-point 757 : 0.0000-0.4062 0.0000 plane waves: 2420
k-point 758 : 0.0000 0.4062 0.0000 plane waves: 2420
k-point 759 : -0.4688-0.4687 0.0000 plane waves: 2424
k-point 760 : -0.4687 0.9375 0.0000 plane waves: 2424
k-point 761 : 0.4688-0.9375 0.0000 plane waves: 2424
k-point 762 : -0.9375 0.4687 0.0000 plane waves: 2424
k-point 763 : 0.9375-0.4688 0.0000 plane waves: 2424
k-point 764 : 0.4687-0.4688 0.0000 plane waves: 2426
k-point 765 : -0.4688 0.0000 0.0000 plane waves: 2426
k-point 766 : 0.4688-0.0000 0.0000 plane waves: 2426
k-point 767 : -0.0000-0.4687 0.0000 plane waves: 2426
k-point 768 : 0.0000 0.4687 0.0000 plane waves: 2426

maximum and minimum number of plane-waves per node : 2472 2396

maximum number of plane-waves: 2472
maximum index in each direction:
IXMAX= 5 IYMAX= 5 IZMAX= 31
IXMIN= -5 IYMIN= -5 IZMIN= -31

exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
"OUTCAR" 4365L, 226555C

jonathan_lahnsteiner2
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Re: Problem in the ALGO = CHI step.

#2 Post by jonathan_lahnsteiner2 » Tue Jul 04, 2023 8:45 am

Dear atul_pandey,

With the information you supply I can not tell what is going wrong in your calculation.
There is a tutorial about dielectric properties on the vasp homepage. Maybe
this could be of help
https://www.vasp.at/wiki/index.php/Diel ... ies_of_SiC

Otherwise could you please post your input files as stated in the vasp forum guidelines
https://www.vasp.at/forum/viewtopic.php?f=4&t=17928
Then I can examine your problem further.

All the best

Jonathan

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