[Re:01] Magnetic moment quenched in DOS calculation

Posted on : April 10, 2018 (Tue) 02:07:04

by Taewon Jin

Here is the summary of the calculation

itr= 1 neu= 0.8950 moment= -0.0470 te= -19802.85626110 err= 1.018
*** no convergence
interval= 1 cpu time= 142.17 sec
sdftyp=gga91 reltyp=sra dmpc= 0.02300
FeCo
itr= 1 neu 0.8950 chr,spn 10.1904 -0.0470 intc,ints 0.2821 -0.0055
rms err= 1.017 0.871 1.018 0.872
ef= 0.7030000 0.6970000 def= 2.0436667 2.0499263
total energy= -19802.8562611







*** type-FeCo Co (z= 27.0) ***
core charge in the muffin-tin sphere =17.9960572
valence charge in the cell (spin up ) = 0.21522(s) 0.26784(p) 4.64475(d)
valence charge in the cell (spin down) = 0.21491(s) 0.26645(p) 4.63850(d)
total charge= 28.24374 valence charge (up/down)= 5.12782 5.11986
spin moment= 0.00795 orbital moment= 0.00000

core level (spin up )
-558.1870252 Ry(1s) -65.0788882 Ry(2s) -55.6582202 Ry(2p)
-6.2554071 Ry(3s) -3.5578216 Ry(3p)
core level (spin down)
-558.1870252 Ry(1s) -65.0788882 Ry(2s) -55.6582202 Ry(2p)
-6.2554071 Ry(3s) -3.5578216 Ry(3p)

hyperfine field of Co
5.104 KG (core= 0.000 KG valence= 5.104 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s)

charge density at the nucleus
17241.3594 (core= 17235.8113 valence= 5.3552 )
core contribution
15538.0304(1s) 1481.3849(2s) 216.3959(3s)



*** type-FeCo Pt (z= 78.0) ***
core charge in the muffin-tin sphere =67.9874056
valence charge in the cell (spin up ) = 0.38670(s) 0.38234(p) 3.28785(d)
valence charge in the cell (spin down) = 0.38617(s) 0.38041(p) 3.38129(d)
total charge= 76.19216 valence charge (up/down)= 4.05689 4.14787
spin moment= -0.09098 orbital moment= 0.00000

core level (spin up )
-5810.6542125 Ry(1s) -1029.7961302 Ry(2s) -896.2098055 Ry(2p)
-243.3982097 Ry(3s) -204.1861097 Ry(3p) -161.4638087 Ry(3d)
-52.4713245 Ry(4s) -39.4781940 Ry(4p) -23.5743544 Ry(4d)
-7.3700772 Ry(5s) -3.8956669 Ry(5p) -5.7004193 Ry(4f)
core level (spin down)
-5810.6542125 Ry(1s) -1029.7961302 Ry(2s) -896.2098055 Ry(2p)
-243.3982097 Ry(3s) -204.1861097 Ry(3p) -161.4638087 Ry(3d)
-52.4713245 Ry(4s) -39.4781940 Ry(4p) -23.5743544 Ry(4d)
-7.3700772 Ry(5s) -3.8956669 Ry(5p) -5.7004193 Ry(4f)

hyperfine field of Pt
89.867 KG (core= 0.000 KG valence= 89.867 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s) 0.000 KG(4s)
0.000 KG(5s)

charge density at the nucleus
1955384.2858 (core= 1955061.7467 valence= 232.5239 )
core contribution
1635887.9194(1s) 245495.3075(2s) 56425.6928(3s) 14381.1006(4s)
2871.7264(5s)





sbtime report
routine 1 2 3 4
count 20992 20992 20992 2
cpu(sec) 87.60 29.72 19.54 0.03

cpu used 142.43 sec