Magnetic Susceptibility Calculation using Chemical Shift
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.
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
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
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