My Community

Posted: **Mon Aug 14, 2017 3:36 pm**

Hello All,

I am trying to calculate magnetic susceptibility by using chemical shift tensor calculation.
My target system is antiferromagnetic MnPt.
Standard antiferromagnetic susceptibility is shown as below link to figure.
https://drive.google.com/file/d/0B3eXIE ... sp=sharing

As we may see, magnetic susceptibility which is parallel external magnetic field should be zero.
We can use this to confirm our results. (i.e. Magnetic susceptibility on z-direction shows zero.)

Facing problem is that our magnetic susceptibility results do not converged as k-point grid increases.
Here are our INPUTs.

Code: Select all

[INCAR]
PREC=accurate
ENCUT=600
NELMIN=10
EDIFF=1E-5
NSW=0
IBRION=-1
ISMEAR=0
SIGMA=0.001
ADDGRID=T
LWAVE=F
LREAL=F
LASPH=T
LORBIT=10

#SOC 1st step
LCHIMAG = .TRUE.   # to switch on linear response for chemical shifts
DQ = 0.001         # often the default is sufficient
ICHIBARE = 1       # often the default is sufficient
LNMR_SYM_RED = .TRUE. # be on the safe side

ISPIN=2
MAGMOM=1.0 -1.0 0.0 0.0

Code: Select all

[POSCAR]
Mn2 Pt2                                 
   1.0000000000000000     
     3.7371354446216283    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.7371354446216283    0.0000000000000000
     0.0000000000000000   -0.0000000000000000    3.7746774691110954
   Mn   Pt
     2     2
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Code: Select all

[KPOINTS]
Automatic
 0
Monk-horst
 12 12 12
 0  0  0

For POTCAR, PAW_PBE Mn_pv 02Aug2007 is used.
VASP version is 5.3.3 version.

Results is shown through below link to figure.

[ISPIN=1] https://drive.google.com/file/d/0B3eXIE ... sp=sharing
[ISPIN=2] https://drive.google.com/file/d/0B3eXIE ... sp=sharing

We use different CONTCARs from variable cell optimization with ISPIN=1 or 2 for magnetic susceptibility calculation.
For main title,
"ISPIN=1" means nonmagnetic calculation for chemical shift.
"ISPIN=2" shows antiferromagnetic calculation for chemical shift.
For subtitle,
"ISPIN=1" means nonmagnetic calculation for variable cell optimization.
"ISPIN=2" shows antiferromagnetic calculation for variable cell optimization.

Here is one of actual OUTCAR from calculations.
https://drive.google.com/file/d/0B3eXIE ... sp=sharing

We did the other convergence test but k-point shows divergence.
How can I solve this problem?

Thank you in advance.

Yours Sincerely,
KISUNG KANG

Posted: **Wed Sep 11, 2024 3:44 pm**

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP

My Community

Magnetic Susceptibility Calculation using Chemical Shift

Magnetic Susceptibility Calculation using Chemical Shift

Re: Magnetic Susceptibility Calculation using Chemical Shift