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。