<div dir="ltr"><div><div><div><div><div><div><br clear="all"></div>Dear Blaha sir,<br><br></div>Please, excuse me for the delayed reply. In the below, i have given the answers for your comments<br><br><tt>a) The first thing: Which magnetic state do you get for the normal
</tt><tt>Fe2VAl compound (in the "normal" small unit cell) ???
<br><br></tt></div><tt>Answer : <br><br>For normal Fe2VAl compound, the calculations shows the non magnetic ground state with zero total magnetic moment.<br><br></tt><br><tt>b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si,
</tt><tt>you introduce an extra electron into the system and thus you could get
</tt><tt>some magnetism, maybe even some "strange one", although your numbers did
</tt><tt>not look very convincing and since you sent several series of MMI
</tt><tt>values, it is not really clear what one should say.<br><br></tt></div><tt>Answer: <br><br>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.<br>
<br></tt></div><div><tt>Mtotal(ub/f.u) <br></tt></div><tt>1.5E-5 for x =0 (Fe2VAl)<br><br>-0.0348 for x = 0.065 (This was the alloy under present discussion)<br><br>-1.2038E-4 for x = 0.125<br><br></tt></div><tt>0.10999 for x =0.25<br>
<br></tt><div><tt>0.34886 for x = 0.5<br><br></tt></div><div><tt>0.85612 for x = 1 (Fe2VSi)<br></tt></div><div><tt> <br><br></tt><div><div><tt>c)</tt>grep :MMI00x case.scf must be really "stable".<br><br></div>
<div><tt>Answer:<br><br></tt></div><div>i have seen the convergence for the 41th atom for<tt> x = 0.0625 alloy</tt>, the moments are well converged up to third decimal point. kindly, see the below details. <br></div><div>
<pre>: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<br><br><br><br><tt>d) You have to specify </tt><tt>tight -ec -cc parameters. And k-mesh, RKmax ... ?<br></tt></pre><pre><tt>Answer:<br><br> grep :ENE case.scf results for x = 0.0625 alloy<br>
<br></tt>: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<tt> <br><br></tt></pre><pre><tt>grep :DIS case.scf results </tt><tt>for x = 0.0625 alloy</tt><tt><br><br></tt>: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<br></pre><pre>RKmax is 7<br><br></pre><pre>K-mesh is 2x2x5<br><br><br><br></pre><pre>e) <tt>Structure optimization ? -fc 1.0 ; check forces and relaxe the atoms
</tt><tt>around Si.<br><br></tt></pre><pre><tt>Answer: <br><br></tt></pre><pre><tt>Yes sir, before attempting the SCF calculations, this structure is well optimized for <br></tt></pre><pre><tt>the minimum energy volume and the obtained min volume structure is again<br>
</tt></pre><pre><tt>optimized for minimum forces by keeping -fc is 2 mRy/bhor and we got 1.6 mRy/bohr maximum force <br></tt></pre><pre><tt>among all the individual atoms after the force minimization.<br><br></tt></pre><pre>
<tt>Then after using this force minimized file, we did SCF calculations which results<br></tt></pre><pre><tt>total moment of -0.090492 ub.<br><br><br></tt></pre><pre><tt>Looking forward to your comments on the above replies....<br>
<br></tt></pre><pre><tt>regards,<br></tt></pre><pre><tt>venkatesh.<br></tt></pre><pre><tt><br><br> <br></tt></pre><div>
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