I have question about ZVAL

[dies12345678]

Hi, happy new year everybody. I have a question about ZVAL. I have calculated YbFeO3(Yb3+,Fe3+,O2-) system. To fix number of valence electrons, I turned on ZVAL option. INCAR is following.

SYSTEM = bulk YbFeO3
PREC = HIGH
ENCUT = 500.0
ZVAL = 5.000 5.000 8.000
ISPIN = 2
LSORBIT = .TRUE.
MAGMOM = 0 0 -2 0 0 -2 0 0 -2 0 0 -2 0 0 -2 0 0 -2 -3.464 -2 0 3.464 -2 0 0 4 0 -3.4641 -2 0 0 4 0 3.464 -2 0 54*0
VOSKOWN = 1
NELM = 400
NELMIN = 4
EDIFF = 1E-7
ISMEAR = 0
SIGMA = 0.05
NSW = 200
EDIFFG = -0.01
IBRION = 2
ISIF = 3
ISYM = 0
LORBIT = 10
LREAL = Auto

GGA=91
LMAXMIX = 6
ADDGRID = .TURE.

LPLANE = .TRUE.

Important thing is ZVAL. Actually, In POTCAR number of valence electrons of Yb is 8, Fe is 8 and O is 6. This makes sense, because electron configurations of Yb=[Kr]4d10 4f14 5s2 5p6 6s2, Fe=[Ar]3d6 4s2 and O=[He]2s2 2p4. So, I changed number of valence electron of each atoms into 5,5 and 8. However, I got a strange result from above INCAR. OUTCAR is following.

total charge

# of ion s p d tot
----------------------------------------
1 0.346 6.844 1.071 8.261 #Yb
2 0.342 6.825 1.036 8.203
3 0.341 6.825 1.034 8.201
4 0.346 6.844 1.071 8.261
5 0.342 6.825 1.036 8.203
6 0.341 6.825 1.034 8.201
7 0.420 0.687 6.026 7.133 #Fe
8 0.420 0.687 6.026 7.132
9 0.420 0.687 6.025 7.132
10 0.420 0.687 6.026 7.133
11 0.420 0.687 6.025 7.133
12 0.420 0.687 6.025 7.132
13 1.564 3.398 0.000 4.962 #O
14 1.564 3.390 0.000 4.954
15 1.564 3.390 0.000 4.954
16 1.574 3.463 0.000 5.037
17 1.574 3.463 0.000 5.037
18 1.574 3.463 0.000 5.037
19 1.573 3.449 0.000 5.022
20 1.573 3.449 0.000 5.022
21 1.573 3.449 0.000 5.022
22 1.564 3.398 0.000 4.962
23 1.564 3.390 0.000 4.954
24 1.564 3.390 0.000 4.954
25 1.574 3.463 0.000 5.037
26 1.574 3.463 0.000 5.037
27 1.574 3.463 0.000 5.037
28 1.573 3.449 0.000 5.022
29 1.573 3.449 0.000 5.022
30 1.573 3.449 0.000 5.022
------------------------------------------------
tot 32.843 106.939 42.436 182.218

First of all, total charge is strange. electron configuration of Yb3+ should be Yb=[Kr]4d10 4f13 5s2 5p6. But cacluation result shown above is diffrent from my expectation. Also, although electron configuration of Fe3+ is Fe=[Ar] 3d5 , result shows electron number of d orbital is 6!!!. In case of oxygen is also strange. Though configuration of electron of O2- must be O=[He]2s2 2p6, output shows that electron number of p-orbital is only 3.5!!!!!!!!!!!!!

WHY THIS HAPPEN..T.T IT IS GREAT HELPFUL FOR ANY COMMENTS!! &|

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