Inconsistent output of spin moment between go and dos calculation

Posted on : November 24, 2016 (Thu) 14:06:12

by 澤田　亮人

Dear members,

We found inconsistent output of spin moment between go and dos calculation.

We calculated nife given as an example.

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output of go calculation

*** type-NiFe Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9827792
valence charge in the cell (spin up ) = 0.22321(s) 0.22375(p) 4.45882(d)
valence charge in the cell (spin down) = 0.21136(s) 0.22194(p) 1.82412(d)
total charge= 25.14599 valence charge (up/down)= 4.90578 2.25743
spin moment= 2.64836 orbital moment= 0.00000

core level (spin up )
-507.1957649 Ry(1s) -57.9378411 Ry(2s) -49.8986947 Ry(2p)
-5.6074439 Ry(3s) -3.2656511 Ry(3p)
core level (spin down)
-507.1832183 Ry(1s) -57.8191296 Ry(2s) -49.8054437 Ry(2p)
-5.3830420 Ry(3s) -3.0473666 Ry(3p)

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output of dos calculation

*** type-NiFe Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9827792
valence charge in the cell (spin up ) = 0.24307(s) 0.25590(p) 4.66783(d)
valence charge in the cell (spin down) = 0.23519(s) 0.29041(p) 4.28923(d)
total charge= 27.96441 valence charge (up/down)= 5.16680 4.81483
spin moment= 0.35197 orbital moment= 0.00000

core level (spin up )
-507.1957649 Ry(1s) -57.9378411 Ry(2s) -49.8986947 Ry(2p)
-5.6074439 Ry(3s) -3.2656511 Ry(3p)
core level (spin down)
-507.1832183 Ry(1s) -57.8191296 Ry(2s) -49.8054437 Ry(2p)
-5.3830420 Ry(3s) -3.0473666 Ry(3p)

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According to the other calculations result, we expect output of spin moment of dos calculation is not correct.

[Japanese]
サンプルのnifeをakaikkrに計算させたところ、dos計算とgo計算とでspin momentの出力値が違うことに気付きました。恐らく、go側の出力が何かおかしいと思われます。

[Re:02] Inconsistent output of spin moment between go and dos calculation

Posted on : November 24, 2016 (Thu) 20:09:31

by Administrator

In the DOS mode, only the correct information is DOS data. All other results has nothing to do with the calculated properties: the reason is that now the energy integral is performed over the whole energy region calculated for DOS, not up to the Fermi energy. Therefore, forget about the calculated results except DOS data in this mode. Also calculate the DOS only after self-consistent calculation has finished.

KKR Administrator

[Re:01] Inconsistent output of spin moment between go and dos calculation

Posted on : November 24, 2016 (Thu) 14:07:20

by 澤田　亮人

[Correction of Japanese comment]
訂正　go側の出力がおかしい→dos側の出力がおかしい