[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run
venkatesh chandragiri
venkyphysicsiitm at gmail.com
Wed Sep 4 11:27:07 CEST 2013
Dear Blaha sir,
Please, excuse me for the delayed reply. In the below, i have given the
answers for your comments
a) The first thing: Which magnetic state do you get for the normal Fe2VAl
compound (in the "normal" small unit cell) ???
Answer :
For normal Fe2VAl compound, the calculations shows the non magnetic ground
state with zero total magnetic moment.
b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si, you
introduce an extra electron into the system and thus you could get some
magnetism, maybe even some "strange one", although your numbers did not
look very convincing and since you sent several series of MMI values, it is
not really clear what one should say.
Answer:
Yes sir, introduction of Si into the Al-site may results some magnetic
nature of the doped system. To notice this, i have done calculations for
different doping levels of Si and the total magnetic moments are given as
fallows.
Mtotal(ub/f.u)
1.5E-5 for x =0 (Fe2VAl)
-0.0348 for x = 0.065 (This was the alloy under present discussion)
-1.2038E-4 for x = 0.125
0.10999 for x =0.25
0.34886 for x = 0.5
0.85612 for x = 1 (Fe2VSi)
c)grep :MMI00x case.scf must be really "stable".
Answer:
i have seen the convergence for the 41th atom for x = 0.0625 alloy, the
moments are well converged up to third decimal point. kindly, see the below
details.
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 1.00142
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.98544
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.90941
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.87627
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.52277
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.37124
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = 0.08345
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06480
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.11310
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.10418
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.15170
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.19035
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.19300
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.17201
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.20097
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.24794
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.27963
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.28508
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.29251
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.31931
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.33522
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.33897
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.35567
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.32782
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.32364
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.31298
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.28405
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.26110
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.18485
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.17598
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.14717
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.13809
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.12733
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.12009
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.11444
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.08895
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.09288
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.07238
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.07069
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06820
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06445
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.06526
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05900
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05959
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05841
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05780
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05715
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05646
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05631
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05571
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05545
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05526
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05536
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05544
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05553
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05566
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05572
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05592
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05602
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05624
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05641
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05651
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05660
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05668
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05673
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05678
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05688
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05689
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05705
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05709
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05712
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05715
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05721
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05720
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05730
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05732
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05738
:MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.05740
d) You have to specify tight -ec -cc parameters. And k-mesh, RKmax ... ?
Answer:
grep :ENE case.scf results for x = 0.0625 alloy
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65580633
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65580848
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65580933
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65580986
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65581011
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65581074
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65581036
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65581087
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65581059
:ENE : ********** TOTAL ENERGY IN Ry = -119704.65580990
grep :DIS case.scf results for x = 0.0625 alloy
:DIS : CHARGE DISTANCE ( 0.0003705 for atom 15 spin 2) 0.0002212
:DIS : CHARGE DISTANCE ( 0.0001581 for atom 15 spin 1) 0.0000896
:DIS : CHARGE DISTANCE ( 0.0001557 for atom 15 spin 2) 0.0000830
:DIS : CHARGE DISTANCE ( 0.0001729 for atom 21 spin 2) 0.0000793
:DIS : CHARGE DISTANCE ( 0.0001464 for atom 21 spin 1) 0.0000847
:DIS : CHARGE DISTANCE ( 0.0001740 for atom 11 spin 2) 0.0000898
:DIS : CHARGE DISTANCE ( 0.0001994 for atom 26 spin 2) 0.0001041
:DIS : CHARGE DISTANCE ( 0.0001006 for atom 30 spin 1) 0.0000607
:DIS : CHARGE DISTANCE ( 0.0001967 for atom 14 spin 2) 0.0000709
:DIS : CHARGE DISTANCE ( 0.0000968 for atom 31 spin 2) 0.0000502
RKmax is 7
K-mesh is 2x2x5
e) Structure optimization ? -fc 1.0 ; check forces and relaxe the
atoms around Si.
Answer:
Yes sir, before attempting the SCF calculations, this structure is
well optimized for
the minimum energy volume and the obtained min volume structure is again
optimized for minimum forces by keeping -fc is 2 mRy/bhor and we got
1.6 mRy/bohr maximum force
among all the individual atoms after the force minimization.
Then after using this force minimized file, we did SCF calculations
which results
total moment of -0.090492 ub.
Looking forward to your comments on the above replies....
regards,
venkatesh.
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