My Community

Hi, Sir
When I calculate the DOS of my system, some strange result were obtained. Can you give some help? the original files are given as follows:
INCAR:
SYSTEM=Pt
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=11
ISMEAR=-5
ALGO=V
RWIGS=1.455 0.783 0.302
LORBIT=1
GGA=91
VOSKOWN=1
EDIFF=1E-5
EDIFFG=-1E-2
PREC=Accurate
LREAL=.FALSE.

POSCAR:

Pt(111)_top Pt N H
3.976500000000000
1.0000000000000000 -1.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 -1.0000000000000000
2.7852390000000000 2.7852390000000000 2.7852390000000000
20 1 3
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.1196789999999979 F F F
0.0000000000000000 0.5000000000000000 0.1196789999999979 F F F
0.5000000000000000 0.0000000000000000 0.1196789999999979 F F F
0.5000000000000000 0.5000000000000000 0.1196789999999979 F F F
0.3333330000000032 0.1666669999999968 0.0000000000000000 F F F
0.3333330000000032 0.6666669999999968 0.0000000000000000 F F F
0.8333330000000032 0.1666669999999968 0.0000000000000000 F F F
0.8333330000000032 0.6666669999999968 0.0000000000000000 F F F
0.3426790315931916 0.1707390945554313 0.3585987479262791 T T T
0.3426348533031081 0.6697659547014153 0.3585854486180192 T T T
0.8428260934658665 0.1703410326934107 0.3582812824857150 T T T
0.8397322736273075 0.6687369791383965 0.3591552073443580 T T T
0.1666669999999968 0.3333330000000032 0.2393569999999983 F F F
0.1666669999999968 0.8333330000000032 0.2393569999999983 F F F
0.6666669999999968 0.3333330000000032 0.2393569999999983 F F F
0.6666669999999968 0.8333330000000032 0.2393569999999983 F F F
0.0210493408925658 0.0085362419894783 0.4789954719827245 T T T
0.0215229950633214 0.5079703129472207 0.4790471821979773 T T T
0.5219553571433520 0.0084084760288962 0.4785024089206708 T T T
0.5220474646503622 0.5083674859479532 0.4826026325969335 T T T
0.5137869792930676 0.4995216788291941 0.5935777179664616 T T T
0.6254159693891364 0.4104655378122009 0.6092897341560554 T T T
0.3127076601147018 0.3917565666602405 0.6091608504901722 T T T
0.6119869143115685 0.6985227729766216 0.6108580508285540 T T T
.

The dos I calculated is not normal.
-19.2659 0 0
-19.1709 0 0
-19.0749 0 0
-18.9799 0 0
-18.8849 1303 1.694
-18.7889 0 2
-18.6939 0 2
-18.5979 0 2
-18.5029 0 2
-18.4079 0 2
-18.3119 0 2
-18.2169 0 2
-18.1209 0 2
-18.0259 0 2
-17.9309 0 2
-17.8349 0 2
-17.7399 0 2
-17.6439 0 2
-17.5489 0 2
-17.4539 0 2
-17.3579 0 2
-17.2629 0 2
-17.1679 0 2
-17.0719 0 2
-16.9769 0 2
-16.8809 0 2
-16.7859 0 2
-16.6909 0 2
-16.5949 0 2
-16.4999 0 2
-16.4039 0 2
-16.3089 0 2
-16.2139 0 2
-16.1179 0 2
-16.0229 0 2
-15.9279 0 2
-15.8319 0 2
-15.7369 0 2
-15.6409 0 2
-15.5459 0 2
-15.4509 0 2
-15.3549 0 2
-15.2599 0 2
-15.1639 0 2
-15.0689 0 2
-14.9739 0 2
-14.8779 0 2
-14.7829 0 2
-14.6869 0 2
-14.5919 0 2
-14.4969 0 2
-14.4009 0 2
-14.3059 0 2
-14.2109 0 2
-14.1149 0 2
-14.0199 0 2
-13.9239 0 2
-13.8289 0 2
-13.7339 0 2
-13.6379 0 2
-13.5429 0 2
-13.4469 0 2
-13.3519 0 2
-13.2569 0 2
-13.1609 0 2
-13.0659 0 2
-12.9699 0 2
-12.8749 0 2
-12.7799 0 2
-12.6839 0 2
-12.5889 0 2
-12.4939 0 2
-12.3979 0 2
-12.3029 0 2
-12.2069 0 2
-12.1119 0 2
-12.0169 0 2
-11.9209 0 2
-11.8259 0 2
-11.7299 0 2
-11.6349 0 2
-11.5399 0 2
-11.4439 0 2
-11.3489 0 2
-11.2539 0 2
-11.1579 0 2
-11.0629 0 2
-10.9669 0 2
-10.8719 0 2
-10.7769 0 2
-10.6809 0 2
-10.5859 0 2
-10.4899 0 2
-10.3949 0 2
-10.2999 0 2
-10.2039 0 2
-10.1089 0 2
-10.0129 0 2
-9.9179 0 2
-9.8229 0 2
-9.7269 0 2
-9.6319 0 2
-9.5369 0 2
-9.4409 0 2
-9.3459 24.74 3.962
-9.2499 0.2942 4.007
-9.1549 0.894 4.064
-9.0599 1.494 4.177
-8.9639 7.894 6.178
-8.8689 0.8041 6.309
-8.7729 0.849 6.388
-8.6779 0.8939 6.471
-8.5829 0.9389 6.558
-8.4869 0.9838 6.65
-8.3919 1.033 6.746
-8.2959 1.493 6.867
-8.2009 1.923 7.03
-8.1059 2.352 7.234
-8.0099 2.484 7.459
-7.9149 2.387 7.692
-7.8199 2.29 7.915
-7.7239 2.193 8.129
-7.6289 2.096 8.333
-7.5329 2 8.529
-7.4379 2.884 8.738
-7.3429 5.243 9.121
-7.2469 3.955 9.903
-7.1519 1.194 10.15
-7.0559 2.307 10.29
-6.9609 3.704 10.64
-6.8659 4.275 11.03
-6.7699 4.369 11.42
-6.6749 5.34 12.13
-6.5799 18.59 12.82
-6.4839 9.821 14.66
-6.3889 14.19 15.78
-6.2929 18.1 17.68
-6.1979 44.8 19.4
-6.1029 11.23 20.92
-6.0069 15.4 22.17
-5.9119 22.88 24.08
-5.8159 35.52 26.76
-5.7209 29.78 29.73
-5.6259 28.7 32.44
-5.5299 28.04 35.13
-5.4349 26.33 37.64
-5.3389 24.97 40.15
-5.2439 27.3 42.79
-5.1489 28.89 45.51
-5.0529 31.78 48.59
-4.9579 26.76 51.32
-4.8629 15.91 53.31
-4.7669 18 54.87
-4.6719 21.78 56.8
-4.5759 19.67 58.57
-4.4809 25.31 60.18
-4.3859 19.58 61.47
-4.2899 42.92 64.6
-4.1949 35.06 68.43
-4.0989 27.95 70.89
-4.0039 28.09 73.7
-3.9089 30.66 76.49
-3.8129 24.38 78.87
-3.7179 28.42 81.74
-3.6219 29.4 84.31
-3.5269 47.1 88.16
-3.4319 49.87 92.11
-3.3359 47.5 96.35
-3.2409 44.07 101.2
-3.1459 28.5 104.6
-3.0499 40.37 108.6
-2.9549 33.39 112.8
-2.8589 29.28 115.4
-2.7639 41.31 118.8
-2.6689 41.81 123
-2.5729 37.21 126.4
-2.4779 31.08 129.9
-2.3819 27.09 132.8
-2.2869 26.16 135.1
-2.1919 30.53 138
-2.0959 22.89 140.9
-2.0009 21.27 143.5
-1.9059 23.42 145.9
-1.8099 29.04 149
-1.7149 27.3 152.3
-1.6189 19.05 154.7
-1.5239 33.92 157.4
-1.4289 35.27 160.3
-1.3329 35.49 163.6
-1.2379 29.83 166.3
-1.1419 36.92 169.9
-1.0469 29.33 173.5
-0.9519 27.41 176.3
-0.8559 25.29 178.8
-0.7609 27.12 181.7
-0.6649 28.73 184.9
-0.5699 27.77 187.6
-0.4749 28.53 190.4
-0.3789 34.17 193
-0.2839 35.55 196.4
-0.1889 36.71 199.7
-0.0929 39.37 203.7
0.0021 53.83 208.1
0.0981 27.62 212.3
0.1931 26.38 215.2
0.2881 37.49 217.7
0.3841 19.79 219.9
0.4791 7.052 220.9
0.5751 6.971 221.5
0.6701 8.061 222.2
0.7651 2.745 222.7
0.8611 6.142 223.1
0.9561 5.03 223.7
1.0521 6.162 224.2
1.1471 7.176 224.8
1.2421 5.064 225.4
1.3381 5.374 225.9
1.4331 5.685 226.4
1.5281 6.723 227.1
1.6241 5.587 227.6
1.7191 4.777 228.1
1.8151 9.375 228.8
1.9101 5.169 229.5
2.0051 5.097 229.9
2.1011 8.113 230.5
2.1961 9.71 231.5
2.2921 8.769 232.3
2.3871 4.633 233.1
2.4821 6.177 233.6
2.5781 7.718 234.2
2.6731 5.714 234.9
2.7681 5.37 235.4
2.8641 6.127 236
2.9591 6.748 236.6
3.0551 5.813 237.4
3.1501 3.925 237.8
3.2451 4.819 238.2
3.3411 5.837 238.7
3.4361 6.69 239.3
3.5321 7.312 240.1
3.6271 6.779 240.8
3.7221 5.216 241.3
3.8181 5.819 241.8
3.9131 6.535 242.5
4.0091 6.525 243.1
4.1041 6.249 243.8
4.1991 5.635 244.4
4.2951 5.538 244.9
4.3901 3.023 245.3
4.4851 3.731 245.6
4.5811 5.322 246
4.6761 4.613 246.5
4.7721 3.352 246.9
4.8671 2.56 247.2
4.9621 2.207 247.4
5.0581 1.812 247.6
5.1531 1.383 247.8
5.2491 0.8852 247.9
5.3441 0.3116 247.9
5.4391 0.2123 248
5.5351 0.1276 248
5.6301 0.05732 248
5.7251 0.00159 248
5.8211 0 248
5.9161 0 248
6.0121 0 248
6.1071 0 248
6.2021 0 248

The ldos was also obtained. the LDOS of atom20 which interacts with N directly is as follows:
-19.0749 0 0 0
-18.9799 0 0 0
-18.8849 5.974 2.122 2.265
-18.7889 0 0 0
-18.6939 0 0 0
-18.5979 0 0 0
-18.5029 0 0 0
-18.4079 0 0 0
-18.3119 0 0 0
-18.2169 0 0 0
-18.1209 0 0 0
-18.0259 0 0 0
-17.9309 0 0 0
-17.8349 0 0 0
-17.7399 0 0 0
-17.6439 0 0 0
-17.5489 0 0 0
-17.4539 0 0 0
-17.3579 0 0 0
-17.2629 0 0 0
-17.1679 0 0 0
-17.0719 0 0 0
-16.9769 0 0 0
-16.8809 0 0 0
-16.7859 0 0 0
-16.6909 0 0 0
-16.5949 0 0 0
-16.4999 0 0 0
-16.4039 0 0 0
-16.3089 0 0 0
-16.2139 0 0 0
-16.1179 0 0 0
-16.0229 0 0 0
-15.9279 0 0 0
-15.8319 0 0 0
-15.7369 0 0 0
-15.6409 0 0 0
-15.5459 0 0 0
-15.4509 0 0 0
-15.3549 0 0 0
-15.2599 0 0 0
-15.1639 0 0 0
-15.0689 0 0 0
-14.9739 0 0 0
-14.8779 0 0 0
-14.7829 0 0 0
-14.6869 0 0 0
-14.5919 0 0 0
-14.4969 0 0 0
-14.4009 0 0 0
-14.3059 0 0 0
-14.2109 0 0 0
-14.1149 0 0 0
-14.0199 0 0 0
-13.9239 0 0 0
-13.8289 0 0 0
-13.7339 0 0 0
-13.6379 0 0 0
-13.5429 0 0 0
-13.4469 0 0 0
-13.3519 0 0 0
-13.2569 0 0 0
-13.1609 0 0 0
-13.0659 0 0 0
-12.9699 0 0 0
-12.8749 0 0 0
-12.7799 0 0 0
-12.6839 0 0 0
-12.5889 0 0 0
-12.4939 0 0 0
-12.3979 0 0 0
-12.3029 0 0 0
-12.2069 0 0 0
-12.1119 0 0 0
-12.0169 0 0 0
-11.9209 0 0 0
-11.8259 0 0 0
-11.7299 0 0 0
-11.6349 0 0 0
-11.5399 0 0 0
-11.4439 0 0 0
-11.3489 0 0 0
-11.2539 0 0 0
-11.1579 0 0 0
-11.0629 0 0 0
-10.9669 0 0 0
-10.8719 0 0 0
-10.7769 0 0 0
-10.6809 0 0 0
-10.5859 0 0 0
-10.4899 0 0 0
-10.3949 0 0 0
-10.2999 0 0 0
-10.2039 0 0 0
-10.1089 0 0 0
-10.0129 0 0 0
-9.9179 0 0 0
-9.8229 0 0 0
-9.7269 0 0 0
-9.6319 0 0 0
-9.5369 0 0 0
-9.4409 0 0 0
-9.3459 0.00226 0.00566 0.00602
-9.2499 0.00145 1.78E-4 1.693E-4
-9.1549 0.00371 5.89E-4 5.613E-4
-9.0599 0.00504 0.00107 0.00102
-8.9639 0.05093 0.00261 0.00313
-8.8689 0.00748 1.932E-4 2.327E-4
-8.7729 0.00796 2.161E-4 2.529E-4
-8.6779 0.00844 2.392E-4 2.733E-4
-8.5829 0.00893 2.627E-4 2.939E-4
-8.4869 0.00941 2.866E-4 3.148E-4
-8.3919 0.01005 3.122E-4 3.373E-4
-8.2959 0.02614 4.896E-4 5.133E-4
-8.2009 0.043 6.696E-4 6.877E-4
-8.1059 0.06 8.582E-4 8.71E-4
-8.0099 0.05463 9.867E-4 9.877E-4
-7.9149 0.05611 9.735E-4 9.738E-4
-7.8199 0.05751 9.61E-4 9.607E-4
-7.7239 0.05883 9.494E-4 9.485E-4
-7.6289 0.06009 9.385E-4 9.371E-4
-7.5329 0.06127 9.285E-4 9.265E-4
-7.4379 0.08575 0.00152 0.00151
-7.3429 0.1437 0.00274 0.00271
-7.2469 0.08327 0.00147 0.00147
-7.1519 0.0635 2.482E-4 2.508E-4
-7.0559 0.1167 9.701E-4 9.813E-4
-6.9609 0.1695 0.00152 0.00156
-6.8659 0.2035 0.00166 0.00171
-6.7699 0.2314 0.00171 0.00178
-6.6749 0.246 0.00201 0.00209
-6.5799 0.5515 0.01687 0.01684
-6.4839 0.1613 0.00635 0.00703
-6.3889 0.1184 0.01213 0.01255
-6.2929 0.1218 0.02279 0.02346
-6.1979 0.1868 0.06722 0.06968
-6.1029 0.03377 0.00942 0.00961
-6.0069 0.04018 0.01269 0.01293
-5.9119 0.05672 0.02068 0.02098
-5.8159 0.1391 0.03104 0.03142
-5.7209 0.09421 0.02669 0.02729
-5.6259 0.09573 0.02334 0.02374
-5.5299 0.1035 0.0226 0.02305
-5.4349 0.09316 0.02247 0.023
-5.3389 0.1043 0.02164 0.02208
-5.2439 0.1022 0.02257 0.02294
-5.1489 0.09325 0.02553 0.02594
-5.0529 0.08849 0.02945 0.03044
-4.9579 0.06124 0.0264 0.02742
-4.8629 0.03611 0.01523 0.01566
-4.7669 0.02285 0.01582 0.01629
-4.6719 0.01729 0.01945 0.01996
-4.5759 0.0236 0.01568 0.01544
-4.4809 0.0259 0.02805 0.02765
-4.3859 0.03771 0.01207 0.01234
-4.2899 0.04398 0.0308 0.03166
-4.1949 0.01498 0.01627 0.01668
-4.0989 0.02114 0.01101 0.01142
-4.0039 0.02048 0.01687 0.01778
-3.9089 0.01397 0.01694 0.01776
-3.8129 0.03158 0.01136 0.01139
-3.7179 0.02448 0.01119 0.01155
-3.6219 0.05676 0.01629 0.01675
-3.5269 0.09346 0.02153 0.02236
-3.4319 0.06035 0.02617 0.02658
-3.3359 0.05125 0.02707 0.02793
-3.2409 0.02914 0.02744 0.02752
-3.1459 0.01758 0.01855 0.01858
-3.0499 0.0141 0.01855 0.01952
-2.9549 0.0128 0.02439 0.02483
-2.8589 0.01082 0.02036 0.02005
-2.7639 0.03843 0.03633 0.03609
-2.6689 0.0455 0.06346 0.06093
-2.5729 0.03652 0.05371 0.05346
-2.4779 0.05481 0.04285 0.04284
-2.3819 0.02593 0.03283 0.03325
-2.2869 0.02236 0.02708 0.02655
-2.1919 0.01829 0.03145 0.03198
-2.0959 0.01236 0.03274 0.03153
-2.0009 0.00872 0.01884 0.0185
-1.9059 0.00812 0.02472 0.02417
-1.8099 0.00553 0.01875 0.01854
-1.7149 0.00782 0.01989 0.01938
-1.6189 0.0082 0.01628 0.01587
-1.5239 0.0109 0.01837 0.01804
-1.4289 0.01057 0.02159 0.02116
-1.3329 0.0143 0.02673 0.02636
-1.2379 0.01408 0.02554 0.02548
-1.1419 0.02022 0.02326 0.02236
-1.0469 0.01722 0.02175 0.02144
-0.9519 0.01161 0.01845 0.01845
-0.8559 0.00855 0.01325 0.01332
-0.7609 0.00834 0.00908 0.00907
-0.6649 0.00693 0.00711 0.00703
-0.5699 0.00452 0.00714 0.00703
-0.4749 0.00648 0.00661 0.00651
-0.3789 0.0076 0.01437 0.01413
-0.2839 0.00391 0.00798 0.00801
-0.1889 0.01055 0.00702 0.00699
-0.0929 0.00873 0.00625 0.00625
0.0021 0.00904 0.00896 0.00912
0.0981 0.00944 0.00731 0.0075
0.1931 0.015 0.01185 0.01216
0.2881 0.03221 0.02559 0.02566
0.3841 0.01652 0.01228 0.01223
0.4791 0.01541 0.00867 0.00857
0.5751 0.02448 0.01273 0.01266
0.6701 0.03019 0.02451 0.02018
0.7651 0.00669 0.00357 0.00353
0.8611 0.01968 0.01358 0.01432
0.9561 0.01093 0.01062 0.01212
1.0521 0.02082 0.0097 0.01054
1.1471 0.02807 0.00876 0.00869
1.2421 0.01971 0.00684 0.00675
1.3381 0.02057 0.00747 0.00735
1.4331 0.02118 0.0081 0.00796
1.5281 0.03326 0.00874 0.00871
1.6241 0.02649 0.00799 0.00804
1.7191 0.02242 0.00654 0.0066
1.8151 0.03207 0.01156 0.01188
1.9101 0.02297 0.00866 0.00929
2.0051 0.02473 0.01182 0.01174
2.1011 0.03151 0.02246 0.02187
2.1961 0.04936 0.02006 0.02012
2.2921 0.06145 0.01688 0.01713
2.3871 0.025 0.01087 0.01183
2.4821 0.02462 0.01891 0.02063
2.5781 0.03468 0.03558 0.03586
2.6731 0.02957 0.01776 0.01671
2.7681 0.02587 0.01455 0.01442
2.8641 0.02991 0.02047 0.0208
2.9591 0.03473 0.01817 0.01868
3.0551 0.02848 0.01556 0.01577
3.1501 0.02075 0.0129 0.01277
3.2451 0.02191 0.01344 0.01316
3.3411 0.02581 0.01347 0.01265
3.4361 0.03015 0.01383 0.01341
3.5321 0.03277 0.01418 0.01433
3.6271 0.02644 0.01358 0.01486
3.7221 0.01592 0.01108 0.01244
3.8181 0.01844 0.01186 0.01356
3.9131 0.0224 0.01297 0.01511
4.0091 0.02987 0.01235 0.01565
4.1041 0.04149 0.01229 0.0142
4.1991 0.03832 0.01419 0.01492
4.2951 0.03648 0.01535 0.0136
4.3901 0.01469 0.00848 0.00791
4.4851 0.01881 0.00886 0.0075
4.5811 0.0312 0.01028 0.00865
4.6761 0.03088 0.00827 0.0073
4.7721 0.02678 0.00606 0.00536
4.8671 0.0248 0.00463 0.0039
4.9621 0.02505 0.00387 0.00303
5.0581 0.02341 0.00286 0.00246
5.1531 0.01958 0.00189 0.0019
5.2491 0.0129 0.00107 0.00123
5.3441 0.00276 4.268E-4 5.555E-4
5.4391 0.00189 2.786E-4 3.769E-4
5.5351 0.00114 1.584E-4 2.252E-4
5.6301 5.142E-4 6.605E-5 1.005E-4
5.7251 1.436E-5 1.65E-6 2.76E-6
5.8211 0 0 0
5.9161 0 0 0
6.0121 0 0 0
6.1071 0 0 0

SOS

please specify what you mean by "strange result"?

Sorry.
why does this line '-18.8849 1303 1.694' occur? Don't you this is right? Please write the LDOS and DOS0 according the above data, and you will find the problem/

this means that there is a very sharp peak at -18.8849 eV, most probably the N 2s states, and that your grid for the DOS is much too coarse to resolve these states as a peak (probably they have almost no dispersion). Therefore it just shows up as a single spike. (with about 1.69 of the 2 N-s electrons of integrated DOS). So there is absolutely nothing strange at all in this DOS.
you can either
--) choose a finer grid NEDOS, or
--) plot the DOS over an energy range without that state (ie eg for E higher than -10eV only, set EMIN and EMAX in that case) if you want to change your dos-plot.

Thank you for your analysis. I will try your method/