[Re:03] Magnetic moment quenched in DOS calculation

Posted on : April 10, 2018 (Tue) 10:56:35

by Taewon Jin

Dear Prof. Hitoshi GOMI

Thank you for kind answer.

I attached summary of go calculation below. From the go calculation, I got magnetic moment with 1.1806, I also attached the input file of go calculation.

and I continue the secondary calculation with input what you attached, but I got the same result, magnetic moment with -0.0470 and I got almost non-magnetic Co DOS.

Is there any problem in input file?


***Summary of go calculation***
itr= 98 neu 0.0000 chr,spn 9.5000 1.1806 intc,ints 1.0481 -0.0211
rms err= -6.014 -6.151 -6.009 -6.149
ef= 0.5847352 0.5905847 def= 2.7147052 20.8144557
total energy= -19808.5529681

*** type-FeCo Co (z= 27.0) ***
core charge in the muffin-tin sphere =17.9961197
valence charge in the cell (spin up ) = 0.22674(s) 0.21579(p) 4.71878(d)
valence charge in the cell (spin down) = 0.21937(s) 0.22319(p) 2.49113(d)
total charge= 26.09113 valence charge (up/down)= 5.16131 2.93369
spin moment= 2.22762 orbital moment= 0.00000

core level (spin up )
-556.9842603 Ry(1s) -65.0046241 Ry(2s) -55.5177679 Ry(2p)
-6.5076214 Ry(3s) -3.8088437 Ry(3p)
core level (spin down)
-556.9785715 Ry(1s) -64.9081233 Ry(2s) -55.4431991 Ry(2p)
-6.3112622 Ry(3s) -3.6173861 Ry(3p)

hyperfine field of Co
-184.512 KG (core= -259.253 KG valence= 74.741 KG )
core contribution
-9.358 KG(1s) -577.168 KG(2s) 327.273 KG(3s)

charge density at the nucleus
17221.2789 (core= 17215.6049 valence= 5.5042 )
core contribution
15524.3973(1s) 1476.0159(2s) 215.1917(3s)

*** type-FeCo Pt (z= 78.0) ***
core charge in the muffin-tin sphere =67.9797586
valence charge in the cell (spin up ) = 0.27175(s) 0.18632(p) 4.04610(d)
valence charge in the cell (spin down) = 0.27854(s) 0.20343(p) 3.84672(d)
total charge= 76.81262 valence charge (up/down)= 4.50417 4.32869
spin moment= 0.17548 orbital moment= 0.00000

core level (spin up )
-5755.7841268 Ry(1s) -1010.0003006 Ry(2s) -875.1618234 Ry(2p)
-236.6052637 Ry(3s) -197.3526496 Ry(3p) -154.7871025 Ry(3d)
-50.1712612 Ry(4s) -37.2984728 Ry(4p) -21.6662908 Ry(4d)
-6.6265633 Ry(5s) -3.2669669 Ry(5p) -4.3032858 Ry(4f)
core level (spin down)
-5755.7783551 Ry(1s) -1009.9932798 Ry(2s) -875.1550392 Ry(2p)
-236.5989969 Ry(3s) -197.3463345 Ry(3p) -154.7804253 Ry(3d)
-50.1642958 Ry(4s) -37.2915861 Ry(4p) -21.6592380 Ry(4d)
-6.6127277 Ry(5s) -3.2514451 Ry(5p) -4.2956335 Ry(4f)

hyperfine field of Pt
-429.408 KG (core= -178.240 KG valence= -251.167 KG )
core contribution
-1.276 KG(1s) -21.296 KG(2s) 0.272 KG(3s) 23.145 KG(4s)
-179.085 KG(5s)

charge density at the nucleus
1943711.1404 (core= 1943491.8859 valence= 138.1962 )
core contribution
1629527.8340(1s) 242039.0061(2s) 55224.6044(3s) 13970.7357(4s)
2729.7057(5s)


******Input of go calculation*********
c---------------------FeCo----------------------------------
go ./data//FFFF-27-50-78-50-5.90478394765922
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.90478394765922, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 11 250 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
FeCo 2 1 0.0 2
27 50
78 50
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0a 0b 0c FeCo
c 1/3a 2/3b 0.5c FeCo
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean shortest unit cell vectors along
c x, y, and z axses.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------


Best regard
Taewon Jin