Problem in the ALGO = CHI step.
Posted: 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
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