<div dir="ltr"><br><div class="gmail_quote">Dear Prof. Blah and wien2k users,<br>
<br>
The values of charge density are increasing (diverging), if i am increasing the k-point mesh size. There are two cases i want to present here.<br>
<br>
<b>1. converged case.</b><br>
<br>
In this case, I have taken a super cell of 2x2x1 made from a 225 space group which contains 64 number of atoms. The composition is Fe2VAl0.94Sn0.06 (Sn doped at Al-site of Fe2VAl alloy). For a 10 irreducible k-points (2x2x5), the calculations are converged by using a mixxer value of 0.1 (case.inM)and TEMP 0.001 instead of TETRA 0.000 for Brillouin zone sampling (case.2inc). But, after convergence, i want to calculate the transport properties of system using Boltztrap code and for that i need to have a dense k-mesh as suggested by the earlier reports. Hence, i increased the k-mesh size/ irreducible number of k-points to 41 (3x3x9). But, unfortunately, i have got an increase of charge density approximately 2 orders greater for the first cycle of run. Hence, i was waited to get the convergence and allowed to run the calculation further. But, till now i have not get any charge convergence and it is going to be diverge further as shown in below.<br>
<br>=====================================================<br>[venkatesh@phy Fe2VA94Sn06_SP_SCF]$ grep :DIS Fe2VA94Sn06_SP_SCF.scf<br>:DIS : CHARGE DISTANCE ( 1.1613791 for atom 24 spin 1) 0.9921918<br>:DIS : CHARGE DISTANCE ( 0.9268038 for atom 1 spin 1) 0.7520827<br>
:DIS : CHARGE DISTANCE ( 1.4295105 for atom 4 spin 1) 0.8726647<br>:DIS : CHARGE DISTANCE ( 1.3846340 for atom 17 spin 1) 0.9185441<br>:DIS : CHARGE DISTANCE ( 1.1669106 for atom 17 spin 2) 0.6507814<br>
:DIS : CHARGE DISTANCE ( 1.0342075 for atom 26 spin 2) 0.8102410<br>:DIS : CHARGE DISTANCE ( 0.9953830 for atom 17 spin 2) 0.5721908<br>:DIS : CHARGE DISTANCE ( 1.1871654 for atom 26 spin 2) 0.5983795<br>
:DIS : CHARGE DISTANCE ( 2.2407179 for atom 43 spin 1) 1.0599120<br>:DIS : CHARGE DISTANCE ( 0.9252437 for atom 10 spin 2) 0.4143075<br>:DIS : CHARGE DISTANCE ( 0.5971623 for atom 3 spin 2) 0.3736421<br>
:DIS : CHARGE DISTANCE ( 0.9657706 for atom 3 spin 1) 0.4153846<br>:DIS : CHARGE DISTANCE ( 0.8263569 for atom 25 spin 2) 0.5691480<br>:DIS : CHARGE DISTANCE ( 0.9041626 for atom 18 spin 2) 0.3784629<br>
:DIS : CHARGE DISTANCE ( 0.9330161 for atom 25 spin 2) 0.5479255<br>:DIS : CHARGE DISTANCE ( 0.4917141 for atom 21 spin 2) 0.3249724<br>:DIS : CHARGE DISTANCE ( 0.6104868 for atom 27 spin 1) 0.3005113<br>
:DIS : CHARGE DISTANCE ( 0.5500539 for atom 1 spin 2) 0.3123969<br>:DIS : CHARGE DISTANCE ( 0.5006123 for atom 8 spin 1) 0.2811692<br>:DIS : CHARGE DISTANCE ( 0.4191734 for atom 28 spin 1) 0.2623780<br>
:DIS : CHARGE DISTANCE ( 0.5076416 for atom 24 spin 1) 0.2240942<br>:DIS : CHARGE DISTANCE ( 0.3269785 for atom 17 spin 2) 0.1908877<br>:DIS : CHARGE DISTANCE ( 0.4312143 for atom 32 spin 1) 0.1813363<br>
:DIS : CHARGE DISTANCE ( 0.2811455 for atom 23 spin 1) 0.1468832<br>:DIS : CHARGE DISTANCE ( 0.3070863 for atom 6 spin 1) 0.1403603<br>:DIS : CHARGE DISTANCE ( 0.2073627 for atom 32 spin 2) 0.1157839<br>
:DIS : CHARGE DISTANCE ( 0.2537000 for atom 7 spin 1) 0.1134104<br>:DIS : CHARGE DISTANCE ( 0.2114046 for atom 32 spin 2) 0.1023255<br>:DIS : CHARGE DISTANCE ( 0.1765545 for atom 17 spin 2) 0.1027730<br>
:DIS : CHARGE DISTANCE ( 0.2332213 for atom 27 spin 2) 0.1339720<br>:DIS : CHARGE DISTANCE ( 0.1359126 for atom 24 spin 2) 0.0621740<br>:DIS : CHARGE DISTANCE ( 0.0777887 for atom 17 spin 2) 0.0432868<br>
:DIS : CHARGE DISTANCE ( 0.0628815 for atom 6 spin 2) 0.0430123<br>:DIS : CHARGE DISTANCE ( 0.0549337 for atom 6 spin 1) 0.0335315<br>:DIS : CHARGE DISTANCE ( 0.0842741 for atom 22 spin 2) 0.0448856<br>
:DIS : CHARGE DISTANCE ( 0.0413700 for atom 32 spin 1) 0.0240587<br>:DIS : CHARGE DISTANCE ( 0.0516007 for atom 23 spin 2) 0.0226658<br>:DIS : CHARGE DISTANCE ( 0.0580145 for atom 23 spin 1) 0.0295119<br>
:DIS : CHARGE DISTANCE ( 0.0227645 for atom 42 spin 2) 0.0127768<br>:DIS : CHARGE DISTANCE ( 0.0283147 for atom 17 spin 2) 0.0166658<br>:DIS : CHARGE DISTANCE ( 0.0172493 for atom 11 spin 2) 0.0103703<br>
:DIS : CHARGE DISTANCE ( 0.0248151 for atom 20 spin 2) 0.0113135<br>:DIS : CHARGE DISTANCE ( 0.0213606 for atom 1 spin 2) 0.0099210<br>:DIS : CHARGE DISTANCE ( 0.0232355 for atom 2 spin 2) 0.0122684<br>
:DIS : CHARGE DISTANCE ( 0.0211512 for atom 6 spin 1) 0.0097885<br>:DIS : CHARGE DISTANCE ( 0.0140426 for atom 32 spin 2) 0.0064457<br>:DIS : CHARGE DISTANCE ( 0.0204967 for atom 32 spin 1) 0.0092715<br>
:DIS : CHARGE DISTANCE ( 0.0074469 for atom 22 spin 2) 0.0034723<br>:DIS : CHARGE DISTANCE ( 0.0063875 for atom 20 spin 1) 0.0035126<br>:DIS : CHARGE DISTANCE ( 0.0063133 for atom 14 spin 1) 0.0038200<br>
:DIS : CHARGE DISTANCE ( 0.0086142 for atom 7 spin 1) 0.0036792<br>:DIS : CHARGE DISTANCE ( 0.0082348 for atom 7 spin 2) 0.0031417<br>:DIS : CHARGE DISTANCE ( 0.0037084 for atom 27 spin 1) 0.0020058<br>
:DIS : CHARGE DISTANCE ( 0.0067258 for atom 12 spin 2) 0.0028324<br>:DIS : CHARGE DISTANCE ( 0.0033081 for atom 20 spin 2) 0.0014192<br>:DIS : CHARGE DISTANCE ( 0.0057397 for atom 24 spin 1) 0.0022255<br>
:DIS : CHARGE DISTANCE ( 0.0010634 for atom 23 spin 1) 0.0005642<br>:DIS : CHARGE DISTANCE ( 0.0017945 for atom 21 spin 2) 0.0009578<br>:DIS : CHARGE DISTANCE ( 0.0010737 for atom 12 spin 1) 0.0004290<br>
:DIS : CHARGE DISTANCE ( 0.0011228 for atom 28 spin 2) 0.0005104<br>:DIS : CHARGE DISTANCE ( 0.0010930 for atom 31 spin 2) 0.0005287<br>:DIS : CHARGE DISTANCE ( 0.0009151 for atom 31 spin 1) 0.0004300<br>
:DIS : CHARGE DISTANCE ( 0.0004359 for atom 7 spin 1) 0.0001886<br>:DIS : CHARGE DISTANCE ( 0.0005665 for atom 7 spin 2) 0.0002020<br>:DIS : CHARGE DISTANCE ( 0.0005806 for atom 7 spin 1) 0.0002022<br>
:DIS : CHARGE DISTANCE ( 0.0003596 for atom 6 spin 2) 0.0001488<br>:DIS : CHARGE DISTANCE ( 0.0005294 for atom 17 spin 1) 0.0002005<br>:DIS : CHARGE DISTANCE ( 0.0002959 for atom 28 spin 1) 0.0001291<br>
:DIS : CHARGE DISTANCE ( 0.0003549 for atom 6 spin 2) 0.0001523<br>:DIS : CHARGE DISTANCE ( 0.0001802 for atom 28 spin 2) 0.0000845<br>:DIS : CHARGE DISTANCE ( 0.0002792 for atom 28 spin 1) 0.0001058<br>
:DIS : CHARGE DISTANCE ( 0.0002407 for atom 28 spin 2) 0.0000966<br>:DIS : CHARGE DISTANCE ( 0.0002702 for atom 28 spin 1) 0.0001056<br>:DIS : CHARGE DISTANCE ( 0.0001740 for atom 9 spin 1) 0.0000686<br>
:DIS : CHARGE DISTANCE ( 0.0002230 for atom 9 spin 2) 0.0000816<br>:DIS : CHARGE DISTANCE ( 0.0001038 for atom 28 spin 2) 0.0000463<br>:DIS : CHARGE DISTANCE ( 0.0002005 for atom 1 spin 2) 0.0000666<br>
:DIS : CHARGE DISTANCE ( 0.0000711 for atom 12 spin 2) 0.0000358<br>:DIS : CHARGE DISTANCE ( 0.0152057 for atom 44 spin 1) 0.0085165<br>:DIS : CHARGE DISTANCE ( 0.0138784 for atom 44 spin 1) 0.0082269<br>
:DIS : CHARGE DISTANCE ( 0.0143511 for atom 44 spin 2) 0.0077526<br>:DIS : CHARGE DISTANCE ( 0.0133616 for atom 44 spin 1) 0.0072249<br>:DIS : CHARGE DISTANCE ( 0.0232245 for atom 32 spin 2) 0.0111289<br>
:DIS : CHARGE DISTANCE ( 0.0050965 for atom 44 spin 2) 0.0039006<br>:DIS : CHARGE DISTANCE ( 0.0078377 for atom 9 spin 1) 0.0039503<br>:DIS : CHARGE DISTANCE ( 0.0105153 for atom 9 spin 2) 0.0054023<br>
<br>======================================================<br>
<br>
<b>2. Non-converged case.</b><br>
<br>
In this case, i am trying to run the calculations for the composition Fe2VAl0.25Sn0.75 (Sn doped at Al-site of Fe2VAl alloy) where Sn concentration is more now. In this case, i have used primitive cell made from 225 space group that contains 16 number of atoms. We run the scf calculations after volume as well as force minimized structures with 32 irreducible BZ k-points (4x4x4). To achieve the convergence, we tried several options as given below.<br>
<br>
1. used mixxer values as 0.05 and 0.1, after saving previous calculation by save_lapw<br>
<br>
2. used TETRA initially, then later modified to TEMP 0.001 in case.2inc when charges are not converging after saving previous calculations.<br>
<br>
3. Initially, we used 32 k-points (4x4x4), but later we used 256 ir-reducable BZ k-points (8x8x8)and re-run the calculations, after saving the initial ones.<br>
<br>
<br>
Finally, here, it is noted that increasing the number of irreducible BZ k-points leads to enhancement of charge density rather than converging it according to the discussions in the earlier mailing list. Hence, i need the possible reason and solution to get a charge convergence in my system.<br>
<br>======================================<br><br>[venkatesh@phy Fe2VA25Sn75_SP_SCF]$ grep :DIS Fe2VA25Sn75_SP_SCF.scf<br>:DIS : CHARGE DISTANCE ( 0.8060880 for atom 4 spin 1) 0.8909160<br>:DIS : CHARGE DISTANCE ( 0.6921414 for atom 3 spin 1) 0.7734322<br>
:DIS : CHARGE DISTANCE ( 0.5502304 for atom 2 spin 1) 0.6303467<br>:DIS : CHARGE DISTANCE ( 0.6167370 for atom 10 spin 1) 0.6175758<br>:DIS : CHARGE DISTANCE ( 0.4758997 for atom 16 spin 2) 0.4038498<br>
:DIS : CHARGE DISTANCE ( 0.4420544 for atom 13 spin 2) 0.5122848<br>:DIS : CHARGE DISTANCE ( 0.4083030 for atom 10 spin 2) 0.4401018<br>:DIS : CHARGE DISTANCE ( 0.1969230 for atom 16 spin 1) 0.2082707<br>
:DIS : CHARGE DISTANCE ( 0.2496212 for atom 16 spin 1) 0.2169813<br>:DIS : CHARGE DISTANCE ( 0.3095452 for atom 16 spin 1) 0.2129198<br>:DIS : CHARGE DISTANCE ( 0.2848044 for atom 16 spin 1) 0.2045816<br>
:DIS : CHARGE DISTANCE ( 0.1916058 for atom 16 spin 1) 0.1955246<br>:DIS : CHARGE DISTANCE ( 0.1404671 for atom 1 spin 2) 0.1619223<br>:DIS : CHARGE DISTANCE ( 0.1437715 for atom 2 spin 1) 0.1252399<br>
:DIS : CHARGE DISTANCE ( 0.1288121 for atom 16 spin 1) 0.1332911<br>:DIS : CHARGE DISTANCE ( 0.1156551 for atom 2 spin 1) 0.1322678<br>:DIS : CHARGE DISTANCE ( 0.1332243 for atom 5 spin 2) 0.1242011<br>
:DIS : CHARGE DISTANCE ( 0.1266977 for atom 8 spin 2) 0.1182287<br>:DIS : CHARGE DISTANCE ( 0.1091911 for atom 1 spin 2) 0.1131051<br>:DIS : CHARGE DISTANCE ( 0.1098817 for atom 2 spin 1) 0.1140709<br>
:DIS : CHARGE DISTANCE ( 0.1078275 for atom 8 spin 1) 0.1142243<br>:DIS : CHARGE DISTANCE ( 0.1185300 for atom 3 spin 1) 0.1200933<br>:DIS : CHARGE DISTANCE ( 0.1606030 for atom 8 spin 1) 0.1029497<br>
:DIS : CHARGE DISTANCE ( 0.0986119 for atom 6 spin 2) 0.0848015<br>:DIS : CHARGE DISTANCE ( 0.0912201 for atom 1 spin 2) 0.0801073<br>:DIS : CHARGE DISTANCE ( 0.0673640 for atom 6 spin 2) 0.0651725<br>
:DIS : CHARGE DISTANCE ( 0.0549590 for atom 16 spin 1) 0.0469935<br>:DIS : CHARGE DISTANCE ( 0.0750253 for atom 16 spin 2) 0.0443929<br>:DIS : CHARGE DISTANCE ( 0.0923746 for atom 16 spin 2) 0.0452072<br>
:DIS : CHARGE DISTANCE ( 0.0826888 for atom 5 spin 1) 0.0428793<br>:DIS : CHARGE DISTANCE ( 0.0696812 for atom 16 spin 2) 0.0401037<br>:DIS : CHARGE DISTANCE ( 0.0685789 for atom 16 spin 2) 0.0390957<br>
:DIS : CHARGE DISTANCE ( 0.0645391 for atom 16 spin 2) 0.0349751<br>:DIS : CHARGE DISTANCE ( 0.0469980 for atom 16 spin 2) 0.0341455<br>:DIS : CHARGE DISTANCE ( 0.0518243 for atom 16 spin 2) 0.0344725<br>
:DIS : CHARGE DISTANCE ( 0.0375111 for atom 16 spin 2) 0.0365098<br>:DIS : CHARGE DISTANCE ( 0.0366381 for atom 6 spin 1) 0.0357988<br>:DIS : CHARGE DISTANCE ( 0.0337094 for atom 16 spin 1) 0.0194657<br>
:DIS : CHARGE DISTANCE ( 0.0330523 for atom 16 spin 2) 0.0193757<br>:DIS : CHARGE DISTANCE ( 0.0275475 for atom 16 spin 1) 0.0175751<br>:DIS : CHARGE DISTANCE ( 0.0313689 for atom 16 spin 2) 0.0174253<br>
:DIS : CHARGE DISTANCE ( 0.0310518 for atom 16 spin 2) 0.0108392<br>:DIS : CHARGE DISTANCE ( 0.0260820 for atom 16 spin 2) 0.0108181<br>:DIS : CHARGE DISTANCE ( 0.0249082 for atom 5 spin 1) 0.0128904<br>
:DIS : CHARGE DISTANCE ( 0.0154746 for atom 16 spin 2) 0.0088424<br>:DIS : CHARGE DISTANCE ( 0.0148879 for atom 16 spin 1) 0.0100461<br>:DIS : CHARGE DISTANCE ( 0.0141957 for atom 16 spin 1) 0.0102838<br>
:DIS : CHARGE DISTANCE ( 0.0136100 for atom 16 spin 2) 0.0104760<br>:DIS : CHARGE DISTANCE ( 0.0139259 for atom 16 spin 2) 0.0106511<br>:DIS : CHARGE DISTANCE ( 0.0148546 for atom 16 spin 2) 0.0097402<br>
:DIS : CHARGE DISTANCE ( 0.0125973 for atom 16 spin 2) 0.0089725<br>:DIS : CHARGE DISTANCE ( 0.0167988 for atom 16 spin 2) 0.0058525<br>:DIS : CHARGE DISTANCE ( 0.0103431 for atom 16 spin 1) 0.0056041<br>
:DIS : CHARGE DISTANCE ( 0.0087343 for atom 16 spin 1) 0.0044150<br>:DIS : CHARGE DISTANCE ( 0.0082545 for atom 16 spin 1) 0.0044258<br>:DIS : CHARGE DISTANCE ( 0.0102049 for atom 4 spin 1) 0.0055759<br>
:DIS : CHARGE DISTANCE ( 0.0045626 for atom 1 spin 2) 0.0029838<br>:DIS : CHARGE DISTANCE ( 0.0065099 for atom 6 spin 1) 0.0033959<br>:DIS : CHARGE DISTANCE ( 0.0043949 for atom 6 spin 1) 0.0029037<br>
:DIS : CHARGE DISTANCE ( 0.0036761 for atom 1 spin 2) 0.0020688<br>:DIS : CHARGE DISTANCE ( 0.0047126 for atom 1 spin 1) 0.0019184<br>:DIS : CHARGE DISTANCE ( 0.0042235 for atom 1 spin 2) 0.0019410<br>
:DIS : CHARGE DISTANCE ( 0.0045286 for atom 1 spin 1) 0.0013716<br>:DIS : CHARGE DISTANCE ( 0.0041798 for atom 1 spin 1) 0.0013456<br>:DIS : CHARGE DISTANCE ( 0.0031992 for atom 1 spin 1) 0.0015672<br>
:DIS : CHARGE DISTANCE ( 0.0041471 for atom 1 spin 1) 0.0015337<br>:DIS : CHARGE DISTANCE ( 0.0031727 for atom 1 spin 1) 0.0016059<br>:DIS : CHARGE DISTANCE ( 0.0035910 for atom 4 spin 2) 0.0018460<br>
:DIS : CHARGE DISTANCE ( 0.0051185 for atom 1 spin 1) 0.0018142<br>:DIS : CHARGE DISTANCE ( 0.0037431 for atom 1 spin 1) 0.0018671<br>:DIS : CHARGE DISTANCE ( 0.0051607 for atom 1 spin 1) 0.0018653<br>
:DIS : CHARGE DISTANCE ( 0.0050712 for atom 1 spin 1) 0.0015548<br>:DIS : CHARGE DISTANCE ( 0.0042032 for atom 1 spin 1) 0.0015095<br>:DIS : CHARGE DISTANCE ( 0.0051110 for atom 1 spin 1) 0.0016101<br>
:DIS : CHARGE DISTANCE ( 0.0061064 for atom 1 spin 1) 0.0025701<br>:DIS : CHARGE DISTANCE ( 0.0072001 for atom 1 spin 1) 0.0032377<br>:DIS : CHARGE DISTANCE ( 0.0064301 for atom 1 spin 1) 0.0041751<br>
:DIS : CHARGE DISTANCE ( 0.0078097 for atom 1 spin 1) 0.0046085<br>:DIS : CHARGE DISTANCE ( 0.0133163 for atom 4 spin 1) 0.0058890<br>:DIS : CHARGE DISTANCE ( 0.0266425 for atom 1 spin 1) 0.0152628<br>
:DIS : CHARGE DISTANCE ( 0.0085842 for atom 1 spin 1) 0.0048232<br>:DIS : CHARGE DISTANCE ( 0.0106328 for atom 3 spin 1) 0.0054329<br>:DIS : CHARGE DISTANCE ( 0.0135408 for atom 3 spin 1) 0.0064372<br>
:DIS : CHARGE DISTANCE ( 0.0077209 for atom 1 spin 1) 0.0055178<br>:DIS : CHARGE DISTANCE ( 0.0111442 for atom 8 spin 1) 0.0050918<br>:DIS : CHARGE DISTANCE ( 0.0137637 for atom 8 spin 2) 0.0060841<br>
:DIS : CHARGE DISTANCE ( 0.0072864 for atom 8 spin 2) 0.0039935<br>:DIS : CHARGE DISTANCE ( 0.0065640 for atom 1 spin 1) 0.0041107<br>:DIS : CHARGE DISTANCE ( 0.0092932 for atom 4 spin 2) 0.0044908<br>
:DIS : CHARGE DISTANCE ( 0.0068138 for atom 4 spin 2) 0.0042415<br>:DIS : CHARGE DISTANCE ( 0.0096009 for atom 7 spin 1) 0.0047667<br>:DIS : CHARGE DISTANCE ( 0.0081658 for atom 4 spin 2) 0.0046387<br>
:DIS : CHARGE DISTANCE ( 0.0084986 for atom 4 spin 1) 0.0050161<br>:DIS : CHARGE DISTANCE ( 0.0095529 for atom 4 spin 2) 0.0053151<br>:DIS : CHARGE DISTANCE ( 0.0152483 for atom 5 spin 1) 0.0077213<br>
:DIS : CHARGE DISTANCE ( 0.0080988 for atom 4 spin 1) 0.0049400<br>:DIS : CHARGE DISTANCE ( 0.0091099 for atom 4 spin 1) 0.0052165<br>:DIS : CHARGE DISTANCE ( 0.0086817 for atom 4 spin 1) 0.0052422<br>
:DIS : CHARGE DISTANCE ( 0.0134507 for atom 4 spin 1) 0.0056887<br>:DIS : CHARGE DISTANCE ( 0.0110437 for atom 3 spin 2) 0.0063489<br>:DIS : CHARGE DISTANCE ( 0.0081422 for atom 4 spin 2) 0.0051350<br>
:DIS : CHARGE DISTANCE ( 0.0084676 for atom 4 spin 1) 0.0045352<br>:DIS : CHARGE DISTANCE ( 0.0081658 for atom 4 spin 1) 0.0046011<br>:DIS : CHARGE DISTANCE ( 0.0169779 for atom 8 spin 1) 0.0082008<br>
:DIS : CHARGE DISTANCE ( 0.0154779 for atom 8 spin 1) 0.0075460<br>:DIS : CHARGE DISTANCE ( 0.0117437 for atom 8 spin 1) 0.0065720<br>:DIS : CHARGE DISTANCE ( 0.0111359 for atom 8 spin 2) 0.0060906<br>
:DIS : CHARGE DISTANCE ( 0.0099266 for atom 8 spin 2) 0.0060536<br>:DIS : CHARGE DISTANCE ( 0.0086775 for atom 8 spin 2) 0.0045957<br>:DIS : CHARGE DISTANCE ( 0.0088615 for atom 8 spin 1) 0.0047264<br>
:DIS : CHARGE DISTANCE ( 0.0095908 for atom 8 spin 1) 0.0046784<br>:DIS : CHARGE DISTANCE ( 0.0098642 for atom 4 spin 1) 0.0051135<br>:DIS : CHARGE DISTANCE ( 0.0115276 for atom 8 spin 1) 0.0057169<br>
:DIS : CHARGE DISTANCE ( 0.0095006 for atom 8 spin 1) 0.0057350<br>:DIS : CHARGE DISTANCE ( 0.0196508 for atom 5 spin 1) 0.0072322<br>:DIS : CHARGE DISTANCE ( 0.0191845 for atom 6 spin 1) 0.0092326<br>
:DIS : CHARGE DISTANCE ( 0.0157082 for atom 5 spin 1) 0.0115432<br>:DIS : CHARGE DISTANCE ( 0.0138674 for atom 8 spin 2) 0.0099367<br>:DIS : CHARGE DISTANCE ( 0.0151711 for atom 5 spin 1) 0.0097704<br>
:DIS : CHARGE DISTANCE ( 0.0130995 for atom 5 spin 2) 0.0096163<br>:DIS : CHARGE DISTANCE ( 0.0153322 for atom 5 spin 2) 0.0093110<br>:DIS : CHARGE DISTANCE ( 0.0188635 for atom 8 spin 1) 0.0107491<br>
:DIS : CHARGE DISTANCE ( 0.0237830 for atom 5 spin 2) 0.0098932<br>:DIS : CHARGE DISTANCE ( 0.0258708 for atom 4 spin 1) 0.0117078<br>:DIS : CHARGE DISTANCE ( 0.0206396 for atom 8 spin 1) 0.0113001<br>
:DIS : CHARGE DISTANCE ( 0.0251265 for atom 4 spin 1) 0.0120518<br>:DIS : CHARGE DISTANCE ( 0.0864789 for atom 8 spin 1) 0.0304899<br>:DIS : CHARGE DISTANCE ( 0.0272229 for atom 8 spin 2) 0.0134477<br>
:DIS : CHARGE DISTANCE ( 0.0740379 for atom 7 spin 1) 0.0311058<br>:DIS : CHARGE DISTANCE ( 0.0753849 for atom 4 spin 1) 0.0295246<br>:DIS : CHARGE DISTANCE ( 0.0666173 for atom 2 spin 2) 0.0403856<br>
:DIS : CHARGE DISTANCE ( 0.1379074 for atom 7 spin 1) 0.0670244<br>:DIS : CHARGE DISTANCE ( 0.0705086 for atom 8 spin 1) 0.0259345<br>:DIS : CHARGE DISTANCE ( 0.0762589 for atom 4 spin 2) 0.0289731<br>
:DIS : CHARGE DISTANCE ( 0.0645669 for atom 4 spin 1) 0.0267445<br>:DIS : CHARGE DISTANCE ( 0.0829143 for atom 4 spin 1) 0.0265150<br>:DIS : CHARGE DISTANCE ( 0.1264374 for atom 4 spin 2) 0.0368681<br>
:DIS : CHARGE DISTANCE ( 0.0800196 for atom 4 spin 2) 0.0319582<br>:DIS : CHARGE DISTANCE ( 0.0895612 for atom 8 spin 2) 0.0312496<br>:DIS : CHARGE DISTANCE ( 0.0942545 for atom 4 spin 2) 0.0346431<br>
:DIS : CHARGE DISTANCE ( 0.0790540 for atom 8 spin 2) 0.0322350<br>:DIS : CHARGE DISTANCE ( 0.0527459 for atom 8 spin 1) 0.0291033<br>:DIS : CHARGE DISTANCE ( 0.0566078 for atom 3 spin 1) 0.0296119<br>
:DIS : CHARGE DISTANCE ( 0.0800277 for atom 3 spin 2) 0.0390832<br>:DIS : CHARGE DISTANCE ( 0.0900953 for atom 3 spin 1) 0.0398193<br>:DIS : CHARGE DISTANCE ( 0.0506313 for atom 7 spin 2) 0.0257293<br>
<br>
=======================================================<br><br><br>
Note : Experimentally, i have also prepared these alloys, and got a segregation of pure Sn (extra phase) for higher compositions (Fe2VAl1-xSnx, x>0.2). Hence, formation of pure L21 phase is not achieved in the experimental case for higher compositions, while L21 space group have been used for the calculation in the above case where x = 0.75. <br>
<br>So, the divergence in the charge density for higher k-mesh size may conclude that it is not possible to get pure phase of L21 structure for this composition (Fe2VAl0.25Sn0.75). kindly, send me the comments on this observation. <br>
<br>
<br>
thanking you and looking forward to your helpful suggestions.<br>
<br>
Regards,<br>
<br></div><div dir="ltr"><div>Ch. Venkatesh,</div><div>C/o. Prof. V. Srinivas,</div><div>Department of Physics & Meteorology,</div><div>IIT Kharagpur.</div><div>ph: +919564656755<br></div></div>
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