HOMO-LUMO/Spin Gap

[gelemsso]

Hi, I'm a new user of VASP . I have three simple question that confuse me.
1) I want to calculate spin-gap. So I chose for majority channel(HOMO E = -3.8066, LUMO E = -3.3506) and minority channel (HOMO E = -3.6543, LUMO E = -3.5312) from th output shown below, Am I correct? Here is my OUTPUT. I got the following using vaspscript homolumo.
Number of Bands = 96
k-point 1 : 0.0000 0.0000 0.0000 HOMO = 74 E = -3.8066 LUMO = 75 E = -3.3506 BandGap = -0.456
HOMO = 75 E = -3.3506 LUMO = 76 E = -1.4497 BandGap = -1.9009
k-point 1 : 0.0000 0.0000 0.0000 HOMO = 31 E = -3.6543 LUMO = 32 E = -3.5312 BandGap = -0.1231
HOMO = 32 E = -3.5312 LUMO = 33 E = -3.5157 BandGap = -0.0155000000000003
HOMO = 33 E = -3.5157 LUMO = 34 E = -3.5052 BandGap = -0.0105
HOMO = 34 E = -3.5052 LUMO = 35 E = -3.2987 BandGap = -0.2065
HOMO = 35 E = -3.2987 LUMO = 36 E = -3.2889 BandGap = -0.00980000000000025
HOMO = 36 E = -3.2889 LUMO = 37 E = -3.2300 BandGap = -0.0589
HOMO = 37 E = -3.2300 LUMO = 38 E = -3.2220 BandGap = -0.00800000000000001
HOMO = 38 E = -3.2220 LUMO = 39 E = -3.1835 BandGap = -0.0385
HOMO = 39 E = -3.1835 LUMO = 40 E = -2.9132 BandGap = -0.2703
HOMO = 40 E = -2.9132 LUMO = 41 E = -2.9065 BandGap = -0.00669999999999993
2) I read on this forum about this question but I didn't get the point. Is there any way that 'mag' from OSIZCAR be equal to the 'tot' from OUTCAR? I played a lot with RWIGS to get a match answer where "tot' and 'mag" are equal but I couldn't. Pls any one have an idea how to do it?
3)In order to get the magnetic moment of each element of a cluster, I took 'tot" and divide by the number of atoms in the cluster.This is average. AM I correct? How can I get the magnetic moment of each for an alloys?

If some one can help me, I would appreciate very much
Anteneh

<span class='smallblacktext'>[ Edited ]</span>

[support_vasp]

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