Cr dimer
Posted: Wed Oct 21, 2009 8:50 am
Dear Colleagues,
while trying to get the AFM Ground state for Cr dimer (cluster) i am facing a great problem. My INCAR is:
and POSCAR is:
using PAW_GGA, and gamma point, I can not found the local magmom and ground state bond lenth as is previously reported.
Can you plz specify where the error is?
(I also tried optimization witout LORBIT and the static run using RWIGS, with no difference)
while trying to get the AFM Ground state for Cr dimer (cluster) i am facing a great problem. My INCAR is:
Code: Select all
SYSTEMÂ =Â Cr2
ISTARTÂ Â Â =Â Â Â 1
LORBITÂ Â Â =Â Â Â 11
EDIFFÂ Â Â Â =Â Â Â 0.0001
EDIFFGÂ Â Â =Â Â -0.01
IBRIONÂ Â Â =Â Â Â 1
NSWÂ Â Â Â Â Â =Â Â Â 100
POTIMÂ Â Â Â =Â Â Â 0.5
ISMEARÂ Â Â =Â Â Â 0
SIGMAÂ Â Â Â =Â Â Â 0.01
ISPINÂ Â Â Â =Â Â Â 2
VOSKOWNÂ Â =Â Â Â 1
MAGMOMÂ Â Â =Â Â +6Â Â -6
IALGOÂ Â Â Â =Â Â Â 48
LDIAGÂ Â Â Â =Â Â Â .TRUE.
NELMÂ Â Â Â Â =Â Â 40
NELMINÂ Â Â =Â Â Â 4
NELMDLÂ Â Â =Â Â Â -5
#-------------    save memory--------------
ISYMÂ Â Â Â Â =Â Â Â Â 0
LCHARGÂ Â Â =Â Â .FALSE.
LELFÂ Â Â Â Â =Â Â .FALSE.
LWAVEÂ Â Â Â =Â Â .TRUE.
Code: Select all
Cr2
    1.000000000000000
    14.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000   14.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   14.0000000000000000
   2
C
 6.0 7.0 7.0
 8.0 7.0 7.0Can you plz specify where the error is?
(I also tried optimization witout LORBIT and the static run using RWIGS, with no difference)