I'd like to perform simulation on the material including Cu ions without spin polarization using ISPIN=1.
There is 6 Cu ions per unit cell (copper has one unpaired electron and total spin may be 6).
For such a job, should I use NUPDOWN=6 or not?
Incidentally asking, would you let me know where total magnetic moment will be shown in output files in detail, if I use ISPIN=2?
In addition, where can I find spin polarization analysis result in output files?
questions on NUPDOWN
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luke419
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questions on NUPDOWN
Last edited by luke419 on Mon Aug 02, 2010 6:07 am, edited 1 time in total.
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fegg7502
questions on NUPDOWN
If you want to set UNUDOWN, I think it is necessary to set ISPIN = 2,.
For the transition metals, it is always necessary to use ISPIN = 2.
The NUPDOWN=NUP - NDOWN, so, for six Cu atoms, I guess there are 3 electrons spin up, and 3 spin down. so the nupdown = 0,
of course, you have to try NUPDOWN=2,4,6 to check the different spin states
you can see the the total magnetic moment is in OSZICAR,
IF you use ISPIN = 2, and also write LORBIT = 11, LPLANE = TRUE in the INCAR, you will find something at the end of OUTCAR,
You can also make the spin polarization analysis with the vasprun.xml, DOSCAR, PROCAR and CHGCAR files,.. you can make DOS and CHG differences analysis for your system.,
<span class='smallblacktext'>[ Edited Wed Aug 04 2010, 05:15PM ]</span>
For the transition metals, it is always necessary to use ISPIN = 2.
The NUPDOWN=NUP - NDOWN, so, for six Cu atoms, I guess there are 3 electrons spin up, and 3 spin down. so the nupdown = 0,
of course, you have to try NUPDOWN=2,4,6 to check the different spin states
you can see the the total magnetic moment is in OSZICAR,
IF you use ISPIN = 2, and also write LORBIT = 11, LPLANE = TRUE in the INCAR, you will find something at the end of OUTCAR,
You can also make the spin polarization analysis with the vasprun.xml, DOSCAR, PROCAR and CHGCAR files,.. you can make DOS and CHG differences analysis for your system.,
<span class='smallblacktext'>[ Edited Wed Aug 04 2010, 05:15PM ]</span>
Last edited by fegg7502 on Wed Aug 04, 2010 3:11 pm, edited 1 time in total.