paramagnetic, ferromagnetic and antiferromagnetic calculation

Message

decai · #1 Post by **decai** » Tue Aug 07, 2007 7:47 pm

I would like to do para, ferromagnetic, and anti-ferromagnetic calculations. I have the following questions.
1. How do I change the settings,such asMAGMOM, NUPDOWN?
Do I specify the spin for each atom in order to do anti-ferromagnetic calculation?
2. How do I get the charge difference between spin-up and spin-down states? Are they output in CHGCAR?
3. I would appreciate if someone give me some sample INCAR for those calculations.

Thanks,
Decai

#2 Post by **admin** » Wed Aug 08, 2007 10:31 am

1) yes
2) yes (the second block of data in CHGCAR gives the spin density (up-down charge)
3) the INCAR depends on your system, a general example cannot be given. You have to set at least ISPIN=2 and MAGMOM (for each atom). NUPDOWN fixes the total magnetic moment of the unit cell, please check if this is reasonable for your study.

saurabh@iacs · #3 Post by **saurabh@iacs** » Wed Aug 08, 2007 5:43 pm

Actually, I am also trying to do FM & AFM calculation in TM doped DMS system. Here I want to specify initial magnetic moment to the TM impurity only. I have a 32 atom supercell of Zn14Mn2O16. And I want to assign magnetic moment to only Mn.
How do I write, MAGMOM= how????

Regards,
Saurabh

decai · #4 Post by **decai** » Thu Aug 09, 2007 3:03 am

Thanks for answering my questions.
According to my experience, you specify MAGMOM=1,0,-1, 0.25, ..., for each atom. But he magnetic moment does change after electronic relaxation.

saurabh@iacs · #5 Post by **saurabh@iacs** » Thu Aug 09, 2007 4:58 am

Thanks for reply.
I am trying that way............

rudra-b · #6 Post by **rudra-b** » Mon Aug 13, 2007 1:59 pm

saurabh,
u may specify NUPDOWN in that case, if you can. MAGMOM gives local magnetic moment, whic alters. but if u specify NUPDOWN as well, it will not

olinad · #7 Post by **olinad** » Wed Jul 09, 2008 7:09 pm

Hi, I would like to do paramagnetic calculations with GGA+U (if possible): are correct my setting?

system = YBCO 6.5 bulk
NELM = 40
NELMIN = 5
NWRITE = 2
ISTART = 0
EDIFF = 1.E-04
EDIFFG = -1.E-02
NSW = 0
IBRION = -1
ISIF = 2
ISMEAR = 1
LREAL= .TRUE.
LWAVE = .FALSE.
PREC = High
ENCUT = 420
SIGMA = .05
ALGO = Fast
ISPIN = 2
MAGMOM = 2*0 4*0 2*0 2*0 2*0 13*0
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2 2 2 -1
LDAUU = 0.00 0.00 10.00 10.00 10.00 0.00
LDAUJ = 0.00 0.00 0.98 0.98 0.98 0.00
LDAUPRINT = 2
LMAXMIX = 4

Thanks Danilo

olinad · #8 Post by **olinad** » Wed Jul 09, 2008 7:20 pm

I have forgotten............
The GGA band structure calculations would be different from the GGA+U band structure calculations?
Thanks Danilo