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how to use emc #14

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wangnumber14 opened this issue Nov 17, 2017 · 0 comments
Open

how to use emc #14

wangnumber14 opened this issue Nov 17, 2017 · 0 comments

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@wangnumber14
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When I use emc, except the download test, GaAs, other results are all not right. I need some help.

For example, I calculated Si, the INPCAR:

0.00 0.00 0.00
0.01
4
V
0.000000000 2.732854000 2.732854000
2.732854000 0.000000000 2.732854000
2.732854000 2.732854000 0.000000000
_______________________________________________________--

THE POSCAR we used to calculate band:
system
1.0
0.0000000000000000 2.7328540000000000 2.7328540000000000
2.7328540000000000 0.0000000000000000 2.7328540000000000
2.7328540000000000 2.7328540000000000 0.0000000000000000
Si
2
direct
0.7500000000000000 0.7500000000000000 0.7500000000000000 Si
0.5000000000000000 0.5000000000000000 0.5000000000000000 Si

and the EIGENVAL file：

2    2    1    1

0.2041030E+02 0.3864839E-09 0.3864839E-09 0.3864839E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
8 120 28

0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8333333E-02
1 -6.193850 1.000000
2 5.643881 1.000000
3 5.643883 1.000000
4 5.643883 1.000000
5 8.203982 0.000000
6 8.203983 0.000000
7 8.203983 0.000000
8 8.784824 0.000000
9 13.423439 0.000000
10 13.423439 0.000000
11 13.517304 0.000000
12 16.850600 0.000000
13 16.850601 0.000000
14 16.850601 0.000000
15 20.917058 0.000000
16 28.736265 0.000000
17 28.736265 0.000000
18 28.736265 0.000000
19 29.891393 0.000000
20 29.891393 0.000000
21 31.132574 0.000000
22 31.132576 0.000000
23 31.132576 0.000000
24 34.611195 0.000000
25 34.611195 0.000000
26 34.611196 0.000000
27 40.551952 0.000000
28 40.551953 0.000000

0.0000000E+00 0.2631579E-01 0.0000000E+00 0.8333333E-02
1 -6.184917 1.000000
2 5.535562 1.000000
3 5.628409 1.000000
4 5.628411 1.000000
5 8.226594 0.000000
6 8.226595 0.000000
7 8.228732 0.000000
8 8.852631 0.000000
9 13.390742 0.000000
10 13.390742 0.000000
11 13.557328 0.000000
12 16.812274 0.000000
13 16.912509 0.000000
14 16.912509 0.000000
15 20.982567 0.000000
16 28.603427 0.000000
17 28.641493 0.000000
18 28.641493 0.000000
19 29.790246 0.000000
20 29.790246 0.000000
21 31.215724 0.000000
22 31.215726 0.000000
23 31.252487 0.000000
24 34.619408 0.000000
25 34.743707 0.000000
26 34.743708 0.000000
27 40.400355 0.000000
28 40.524208 0.000000

0.0000000E+00 0.5263158E-01 0.0000000E+00 0.8333333E-02
1 -6.158084 1.000000
2 5.250100 1.000000
3 5.584016 1.000000
4 5.584017 1.000000
5 8.249680 0.000000
6 8.291760 0.000000
7 8.291761 0.000000
8 9.072266 0.000000
9 13.301228 0.000000
10 13.301228 0.000000
11 13.674675 0.000000
12 16.708362 0.000000
13 17.090165 0.000000
14 17.090165 0.000000
15 21.171115 0.000000
16 28.274358 0.000000
17 28.329946 0.000000
18 28.329947 0.000000
19 29.629245 0.000000
20 29.629245 0.000000
21 31.373930 0.000000
22 31.373931 0.000000
23 31.557054 0.000000
24 34.643992 0.000000
25 35.115889 0.000000
26 35.115890 0.000000
27 39.979665 0.000000
28 40.442403 0.000000

0.0000000E+00 0.7894737E-01 0.0000000E+00 0.8333333E-02
1 -6.113476 1.000000
2 4.856390 1.000000
3 5.515940 1.000000
4 5.515941 1.000000
5 8.221845 0.000000
6 8.392240 0.000000
7 8.392241 0.000000
8 9.421640 0.000000
9 13.175611 0.000000
10 13.175611 0.000000
11 13.860687 0.000000
12 16.558927 0.000000
13 17.364394 0.000000
14 17.364394 0.000000
15 21.461958 0.000000
16 27.814638 0.000000
17 27.814639 0.000000
18 27.820994 0.000000
19 29.541097 0.000000
20 29.541097 0.000000
21 31.518029 0.000000
22 31.518030 0.000000
23 31.946884 0.000000
24 34.684773 0.000000
25 35.666549 0.000000
26 35.666550 0.000000
27 39.376838 0.000000
28 40.310534 0.000000

0.0000000E+00 0.1052632E+00 0.0000000E+00 0.8333333E-02
1 -6.051188 1.000000
2 4.404843 1.000000
3 5.431522 1.000000
4 5.431524 1.000000
5 8.155867 0.000000
6 8.518194 0.000000
7 8.518195 0.000000
8 9.844487 0.000000
9 13.037100 0.000000
10 13.037100 0.000000
11 14.099158 0.000000
12 16.397071 0.000000
13 17.716311 0.000000
14 17.716311 0.000000
15 21.831772 0.000000
16 27.178386 0.000000
17 27.178387 0.000000
18 27.314824 0.000000
19 29.522376 0.000000
20 29.522376 0.000000
21 31.635676 0.000000
22 31.635678 0.000000
23 32.356378 0.000000
24 34.741450 0.000000
25 36.330029 0.000000
26 36.330030 0.000000
27 38.642882 0.000000
28 40.127037 0.000000

0.0000000E+00 0.1315789E+00 0.0000000E+00 0.8333333E-02
1 -5.971540 1.000000
2 3.926926 1.000000
3 5.334814 1.000000
4 5.334815 1.000000
5 8.068439 0.000000
6 8.657148 0.000000
7 8.657149 0.000000
8 10.301743 0.000000
9 12.905887 0.000000
10 12.905887 0.000000
11 14.360064 0.000000
12 16.264767 0.000000
13 18.120112 0.000000
14 18.120112 0.000000
15 22.257010 0.000000
16 26.472414 0.000000
17 26.472415 0.000000
18 26.783023 0.000000
19 29.528551 0.000000
20 29.528551 0.000000
21 31.719726 0.000000
22 31.719727 0.000000
23 32.776155 0.000000
24 34.813582 0.000000
25 37.031457 0.000000
26 37.031457 0.000000
27 37.849545 0.000000
28 39.900938 0.000000

0.0000000E+00 0.1578947E+00 0.0000000E+00 0.8333333E-02
1 -5.874702 1.000000
2 3.437593 1.000000
3 5.234033 1.000000
4 5.234034 1.000000
5 7.969181 0.000000
6 8.797892 0.000000
7 8.797893 0.000000
8 10.773419 0.000000
9 12.806031 0.000000
10 12.806031 0.000000
11 14.588794 0.000000
12 16.223891 0.000000
13 18.568615 0.000000
14 18.568616 0.000000
15 22.714444 0.000000
16 25.757586 0.000000
17 25.757587 0.000000
18 26.260916 0.000000
19 29.558758 0.000000
20 29.558758 0.000000
21 31.803824 0.000000
22 31.803825 0.000000
23 33.178243 0.000000
24 34.900555 0.000000
25 37.021941 0.000000
26 37.706067 0.000000
27 37.706068 0.000000
28 39.659887 0.000000

0.0000000E+00 0.1842105E+00 0.0000000E+00 0.8333333E-02
1 -5.761125 1.000000
2 2.945787 1.000000
3 5.131884 1.000000
4 5.131886 1.000000
5 7.864303 0.000000
6 8.927057 0.000000
7 8.927058 0.000000
8 11.248137 0.000000
9 12.739726 0.000000
10 12.739726 0.000000
11 14.712027 0.000000
12 16.348973 0.000000
13 19.043315 0.000000
14 19.043316 0.000000
15 23.166842 0.000000
16 25.038205 0.000000
17 25.038206 0.000000
18 25.778160 0.000000
19 29.580263 0.000000
20 29.580264 0.000000
21 31.871797 0.000000
22 31.871798 0.000000
23 33.532622 0.000000
24 35.000278 0.000000
25 36.171219 0.000000
26 38.186787 0.000000
27 38.186789 0.000000
28 39.388977 0.000000

0.0000000E+00 0.2105263E+00 0.0000000E+00 0.8333333E-02
1 -5.631309 1.000000
2 2.459040 1.000000
3 5.032736 1.000000
4 5.032737 1.000000
5 7.759443 0.000000
6 9.035793 0.000000
7 9.035794 0.000000
8 11.719362 0.000000
9 12.741625 0.000000
10 12.741625 0.000000
11 14.707658 0.000000
12 16.663467 0.000000
13 19.534740 0.000000
14 19.534741 0.000000
15 23.526426 0.000000
16 24.345223 0.000000
17 24.345224 0.000000
18 25.427981 0.000000
19 29.625110 0.000000
20 29.625110 0.000000
21 31.946649 0.000000
22 31.946650 0.000000
23 33.787860 0.000000
24 35.114111 0.000000
25 35.403481 0.000000
26 38.163748 0.000000
27 38.163750 0.000000
28 39.305298 0.000000

0.0000000E+00 0.2368421E+00 0.0000000E+00 0.8333333E-02
1 -5.486010 1.000000
2 1.981141 1.000000
3 4.938333 1.000000
4 4.938335 1.000000
5 7.658273 0.000000
6 9.115333 0.000000
7 9.115334 0.000000
8 12.181790 0.000000
9 12.813000 0.000000
10 12.813001 0.000000
11 14.628005 0.000000
12 17.114981 0.000000
13 20.019009 0.000000
14 20.019010 0.000000
15 23.607031 0.000000
16 23.699636 0.000000
17 23.699637 0.000000
18 25.398475 0.000000
19 29.669793 0.000000
20 29.669793 0.000000
21 32.019881 0.000000
22 32.019882 0.000000
23 33.708038 0.000000
24 34.949907 0.000000
25 35.239463 0.000000
26 37.618314 0.000000
27 37.618315 0.000000
28 39.159273 0.000000

0.0000000E+00 0.2631579E+00 0.0000000E+00 0.8333333E-02
1 -5.326119 1.000000
2 1.515696 1.000000
3 4.850293 1.000000
4 4.850295 1.000000
5 7.563151 0.000000
6 9.161607 0.000000
7 9.161608 0.000000
8 12.623740 0.000000
9 12.949917 0.000000
10 12.949918 0.000000
11 14.533739 0.000000
12 17.649020 0.000000
13 20.431593 0.000000
14 20.431594 0.000000
15 23.158079 0.000000
16 23.158079 0.000000
17 23.364818 0.000000
18 25.745856 0.000000
19 29.698789 0.000000
20 29.698789 0.000000
21 32.089344 0.000000
22 32.089345 0.000000
23 33.078655 0.000000
24 34.995130 0.000000
25 35.374506 0.000000
26 36.861939 0.000000
27 36.861940 0.000000
28 38.897499 0.000000

0.0000000E+00 0.2894737E+00 0.0000000E+00 0.8333333E-02
1 -5.153183 1.000000
2 1.065926 1.000000
3 4.769846 1.000000
4 4.769847 1.000000
5 7.473713 0.000000
6 9.178597 0.000000
7 9.178598 0.000000
8 13.018342 0.000000
9 13.158004 0.000000
10 13.158004 0.000000
11 14.475969 0.000000
12 18.210149 0.000000
13 20.640052 0.000000
14 20.640053 0.000000
15 22.857598 0.000000
16 22.857598 0.000000
17 22.968055 0.000000
18 26.293583 0.000000
19 29.721754 0.000000
20 29.721755 0.000000
21 32.153174 0.000000
22 32.153175 0.000000
23 32.245402 0.000000
24 35.182060 0.000000
25 35.516868 0.000000
26 36.059102 0.000000
27 36.059103 0.000000
28 38.652229 0.000000

0.0000000E+00 0.3157895E+00 0.0000000E+00 0.8333333E-02
1 -4.969249 1.000000
2 0.633975 1.000000
3 4.697638 1.000000
4 4.697639 1.000000
5 7.392767 0.000000
6 9.171487 0.000000
7 9.171488 0.000000
8 13.316318 0.000000
9 13.428493 0.000000
10 13.428494 0.000000
11 14.518134 0.000000
12 18.759689 0.000000
13 20.479116 0.000000
14 20.479117 0.000000
15 22.552785 0.000000
16 22.951468 0.000000
17 22.951469 0.000000
18 26.925833 0.000000
19 29.713587 0.000000
20 29.713587 0.000000
21 31.363636 0.000000
22 32.203481 0.000000
23 32.203482 0.000000
24 35.268185 0.000000
25 35.268185 0.000000
26 35.311107 0.000000
27 35.663460 0.000000
28 38.431498 0.000000

0.0000000E+00 0.3421053E+00 0.0000000E+00 0.8333333E-02
1 -4.776978 1.000000
2 0.226317 1.000000
3 4.634530 1.000000
4 4.634531 1.000000
5 7.321350 0.000000
6 9.148144 0.000000
7 9.148145 0.000000
8 13.462988 0.000000
9 13.754753 0.000000
10 13.754753 0.000000
11 14.726720 0.000000
12 19.228810 0.000000
13 20.045632 0.000000
14 20.045633 0.000000
15 22.251767 0.000000
16 23.365311 0.000000
17 23.365311 0.000000
18 27.598942 0.000000
19 29.663820 0.000000
20 29.663820 0.000000
21 30.475215 0.000000
22 32.242578 0.000000
23 32.242579 0.000000
24 34.534727 0.000000
25 34.534728 0.000000
26 35.399141 0.000000
27 35.810436 0.000000
28 38.244199 0.000000

0.0000000E+00 0.3684211E+00 0.0000000E+00 0.8333333E-02
1 -4.580790 1.000000
2 -0.153228 1.000000
3 4.580806 1.000000
4 4.580807 1.000000
5 7.260126 0.000000
6 9.117578 0.000000
7 9.117579 0.000000
8 13.486753 0.000000
9 14.134611 0.000000
10 14.134612 0.000000
11 15.074227 0.000000
12 19.495470 0.000000
13 19.498999 0.000000
14 19.499000 0.000000
15 22.180127 0.000000
16 23.938593 0.000000
17 23.938593 0.000000
18 28.277725 0.000000
19 29.545314 0.000000
20 29.545314 0.000000
21 29.606178 0.000000
22 32.267533 0.000000
23 32.267534 0.000000
24 33.900404 0.000000
25 33.900404 0.000000
26 35.361909 0.000000
27 35.952852 0.000000
28 38.099495 0.000000

0.0000000E+00 0.3947368E+00 0.0000000E+00 0.8333333E-02
1 -4.387310 1.000000
2 -0.497441 1.000000
3 4.536585 1.000000
4 4.536587 1.000000
5 7.209528 0.000000
6 9.083357 0.000000
7 9.083358 0.000000
8 13.457151 0.000000
9 14.547572 0.000000
10 14.547573 0.000000
11 15.489314 0.000000
12 18.915110 0.000000
13 18.915111 0.000000
14 19.466453 0.000000
15 22.436542 0.000000
16 24.571797 0.000000
17 24.571798 0.000000
18 28.537119 0.000000
19 29.172147 0.000000
20 29.324796 0.000000
21 29.324796 0.000000
22 32.237652 0.000000
23 32.237652 0.000000
24 33.411482 0.000000
25 33.411483 0.000000
26 35.163593 0.000000
27 36.084669 0.000000
28 37.979139 0.000000

0.0000000E+00 0.4210526E+00 0.0000000E+00 0.8333333E-02
1 -4.206715 1.000000
2 -0.795789 1.000000
3 4.502062 1.000000
4 4.502064 1.000000
5 7.168522 0.000000
6 9.052007 0.000000
7 9.052008 0.000000
8 13.414994 0.000000
9 14.992986 0.000000
10 14.992987 0.000000
11 15.923610 0.000000
12 18.326463 0.000000
13 18.326464 0.000000
14 19.209805 0.000000
15 22.945059 0.000000
16 25.240201 0.000000
17 25.240201 0.000000
18 27.737970 0.000000
19 28.977769 0.000000
20 28.977769 0.000000
21 29.785839 0.000000
22 32.154711 0.000000
23 32.154711 0.000000
24 33.105189 0.000000
25 33.105189 0.000000
26 34.802397 0.000000
27 36.198883 0.000000
28 37.894820 0.000000

0.0000000E+00 0.4473684E+00 0.0000000E+00 0.8333333E-02
1 -4.053989 1.000000
2 -1.032821 1.000000
3 4.477368 1.000000
4 4.477370 1.000000
5 7.140013 0.000000
6 9.027221 0.000000
7 9.027222 0.000000
8 13.378025 0.000000
9 15.461706 0.000000
10 15.461707 0.000000
11 16.345201 0.000000
12 17.753615 0.000000
13 17.753616 0.000000
14 18.863139 0.000000
15 23.611909 0.000000
16 25.925792 0.000000
17 25.925792 0.000000
18 26.887545 0.000000
19 28.506269 0.000000
20 28.506270 0.000000
21 30.436398 0.000000
22 32.051877 0.000000
23 32.051877 0.000000
24 32.955670 0.000000
25 32.955671 0.000000
26 34.345338 0.000000
27 36.287983 0.000000
28 37.844386 0.000000

0.0000000E+00 0.4736842E+00 0.0000000E+00 0.8333333E-02
1 -3.948885 1.000000
2 -1.188595 1.000000
3 4.462530 1.000000
4 4.462531 1.000000
5 7.122859 0.000000
6 9.011451 0.000000
7 9.011452 0.000000
8 13.353710 0.000000
9 15.930162 0.000000
10 15.930163 0.000000
11 16.695493 0.000000
12 17.221991 0.000000
13 17.221992 0.000000
14 18.541889 0.000000
15 24.344933 0.000000
16 26.058147 0.000000
17 26.612547 0.000000
18 26.612548 0.000000
19 27.935873 0.000000
20 27.935873 0.000000
21 30.969100 0.000000
22 31.975543 0.000000
23 31.975543 0.000000
24 32.895976 0.000000
25 32.895976 0.000000
26 33.911470 0.000000
27 36.344953 0.000000
28 37.821748 0.000000

0.0000000E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02
1 -3.910408 1.000000
2 -1.243253 1.000000
3 4.458258 1.000000
4 4.458259 1.000000
5 7.117444 0.000000
6 9.006841 0.000000
7 9.006841 0.000000
8 13.345713 0.000000
9 16.253576 0.000000
10 16.253577 0.000000
11 16.848969 0.000000
12 16.904026 0.000000
13 16.904027 0.000000
14 18.396765 0.000000
15 24.930341 0.000000
16 25.448446 0.000000
17 27.207295 0.000000
18 27.207295 0.000000
19 27.392641 0.000000
20 27.392641 0.000000
21 31.204231 0.000000
22 31.958837 0.000000
23 31.958837 0.000000
24 32.885066 0.000000
25 32.885067 0.000000
26 33.714145 0.000000
27 36.367041 0.000000
28 37.848662 0.000000

0.0000000E+00 0.5000000E+00 0.0000000E+00 0.8333333E-02
1 -3.910408 1.000000
2 -1.243253 1.000000
3 4.458258 1.000000
4 4.458259 1.000000
5 7.117444 0.000000
6 9.006841 0.000000
7 9.006841 0.000000
8 13.345713 0.000000
9 16.253576 0.000000
10 16.253577 0.000000
11 16.848969 0.000000
12 16.904026 0.000000
13 16.904027 0.000000
14 18.396765 0.000000
15 24.930341 0.000000
16 25.448446 0.000000
17 27.207295 0.000000
18 27.207295 0.000000
19 27.392641 0.000000
20 27.392641 0.000000
21 31.204231 0.000000
22 31.958837 0.000000
23 31.958837 0.000000
24 32.885066 0.000000
25 32.885067 0.000000
26 33.714145 0.000000
27 36.367041 0.000000
28 37.848659 0.000000

0.2631579E-01 0.5000000E+00 0.0000000E+00 0.8333333E-02
1 -3.907231 1.000000
2 -1.233256 1.000000
3 4.386316 1.000000
4 4.438972 1.000000
5 7.188760 0.000000
6 8.988916 0.000000
7 9.042245 0.000000
8 13.380800 0.000000
9 15.832453 0.000000
10 16.219543 0.000000
11 16.879925 0.000000
12 16.922850 0.000000
13 17.211064 0.000000
14 18.490047 0.000000
15 24.803941 0.000000
16 25.543664 0.000000
17 26.853995 0.000000
18 27.195251 0.000000
19 27.379038 0.000000
20 27.680009 0.000000
21 31.192803 0.000000
22 31.778384 0.000000
23 31.813652 0.000000
24 32.968673 0.000000
25 33.012351 0.000000
26 33.795233 0.000000
27 36.480617 0.000000
28 37.508516 0.000000

0.5263158E-01 0.5000000E+00 0.0000000E+00 0.8333333E-02
1 -3.896097 1.000000
2 -1.203094 1.000000
3 4.195162 1.000000
4 4.385182 1.000000
5 7.374116 0.000000
6 8.948737 0.000000
7 9.148445 0.000000
8 13.469325 0.000000
9 15.240830 0.000000
10 16.197925 0.000000
11 16.901623 0.000000
12 16.978228 0.000000
13 17.585542 0.000000
14 18.811428 0.000000
15 24.562462 0.000000
16 25.701832 0.000000
17 26.410408 0.000000
18 27.147705 0.000000
19 27.399903 0.000000
20 27.943132 0.000000
21 31.191594 0.000000
22 31.419890 0.000000
23 31.577710 0.000000
24 33.108994 0.000000
25 33.266324 0.000000
26 34.016046 0.000000
27 36.722402 0.000000
28 36.980815 0.000000

0.7894737E-01 0.5000000E+00 0.0000000E+00 0.8333333E-02
1 -3.877197 1.000000
2 -1.154311 1.000000
3 3.928804 1.000000
4 4.301304 1.000000
5 7.601499 0.000000
6 8.924324 0.000000
7 9.319533 0.000000
8 13.527231 0.000000
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0.5000000E+00 0.5000000E+00 0.2105263E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.2368421E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.2631579E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.2894737E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.3157895E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.3421053E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.3947368E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.4210526E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.4473684E+00 0.8333333E-02
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0.5000000E+00 0.5000000E+00 0.4736842E+00 0.8333333E-02
1 -3.907231 1.000000
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0.5000000E+00 0.5000000E+00 0.5000000E+00 0.8333333E-02
1 -3.910408 1.000000
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24 32.885067 0.000000
25 32.885067 0.000000
26 33.714144 0.000000
27 36.367045 0.000000
28 37.848671 0.000000

while I try step-size from 0.005 to 0.05, all the results are not right.
the result from other calculation: 0.26 and 0.29me
while one of results from emc is

+++++++++++++++++++++++
Effective mass calculator 1.51py
Stencil: 3
License: MIT
Developed by: Alexandr Fonari and Chris Sutton
Started at: 2017-11-17 16:03

Contents of the input_file_G file:

0.4210526 0.4210526 0.0000000
0.02
5
V
0.000000000 2.732854000 2.732854000
2.732854000 0.000000000 2.732854000
2.732854000 2.732854000 0.000000000

==========

Successfully opened EIGENVAL, preparing to parse it...

-> fd_effmass_st3: Effective mass tensor:

 6.27586577      9.24066340      6.54606517
 9.24066340     -2.77935136      2.64544601
 6.54606517      2.64544601    -34.02472892

Principle effective masses and directions:

Effective mass (0): -0.028
Original eigenvectors: -0.14770 -0.03865 0.98828
Normal fractional coordinates: -0.93418 -0.74852 1.00000

Effective mass (1): -0.118
Original eigenvectors: -0.51604 0.85545 -0.04366
Normal fractional coordinates: -0.93829 1.00000 -0.27069

Effective mass (2): 0.077
Original eigenvectors: 0.84373 0.51644 0.14630
Normal fractional coordinates: -0.14911 0.39015 1.00000
+++++++++++++++++++++++++++++++=

I have some problems:
(1) the basis in input file is from the optimized structure or initial structure?

(2) for different systems, what's the value of stepsize is better?

(3) What's the relationship between "Original eigenvectors" and "reciprocal lattice vectors" from OUTCAR?
Thanks a lot!
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