wrong QP correction energy
Posted: Sat Apr 02, 2022 8:54 am
Dear all,
To get the QP-corrected band structure, I'm running G0W0 calculations for 2D NiSeO, NiTeO, NiSeS, and NiTeS. I have successfully generated the correct band structures for NiSeO, NiTeO, and NiSeS monolayers. But I cannot get the correct one for NiTeS monolayer. I have tried two different combinations of bands and NGsBlkXp, namely 200_4Ry and 300_5Ry. The results look like the following:
200_4Ry:
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 38 -0.398820 0.218203 6.154930
1 39 -0.304721 0.214727 6.243649
1 40 -0.001477 0.042638 5.170319
1 41 1.131394 0.505985 -1.359906
1 42 1.820613 0.006978 -3.157616
1 43 2.373251 0.107993 -3.148714
2 38 -0.396685 0.208641 6.194119
2 39 -0.302747 0.207068 6.171379
2 40 -0.012805 0.020562 5.093807
2 41 1.119537 0.489282 -1.426847
2 42 1.816585 0.026809 -3.095500
2 43 2.359188 0.122458 -3.124007
3 38 -0.394021 0.189293 6.311312
3 39 -0.295914 0.179744 5.982427
3 40 -0.024818 -0.032686 4.884567
3 41 1.093585 0.445260 -1.616055
3 42 1.794522 0.087551 -2.931261
3 43 2.324766 0.159110 -3.064402
4 38 -0.401620 0.176196 6.437999
4 39 -0.283711 0.137038 5.804931
4 40 -0.011454 -0.078962 4.626990
4 41 1.080941 0.388902 -1.872964
4 42 1.725226 0.183740 -2.708758
4 43 2.288188 0.202969 -3.002927
5 38 -0.430250 0.174395 6.562064
5 39 -0.263050 0.107833 5.667802
5 40 0.000000 -0.082984 4.477935
5 41 1.113263 0.336847 -2.090808
5 42 1.600930 0.261788 -2.509344
5 43 2.268354 0.242487 -2.966255
300_5Ry:
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 38 -0.398847 0.232347 6.175115
1 39 -0.304752 0.228924 6.264064
1 40 -0.001503 0.029197 5.152659
1 41 1.131346 0.444725 -1.442808
1 42 1.820566 -0.123118 -3.327800
1 43 2.373260 -0.025128 -3.323077
2 38 -0.396712 0.221830 6.213422
2 39 -0.302777 0.219107 6.189129
2 40 -0.012830 0.003643 5.071308
2 41 1.119488 0.425629 -1.512621
2 42 1.816537 -0.099447 -3.260670
2 43 2.359195 -0.008730 -3.295753
3 38 -0.394047 0.201837 6.329479
3 39 -0.295943 0.186295 5.992393
3 40 -0.024839 -0.058952 4.848932
3 41 1.093531 0.375774 -1.709294
3 42 1.794476 -0.028803 -3.083808
3 43 2.324770 0.032871 -3.229942
4 38 -0.401648 0.188279 6.455839
4 39 -0.283735 0.137718 5.806072
4 40 -0.011466 -0.116325 4.576202
4 41 1.080882 0.312216 -1.975443
4 42 1.725186 0.079264 -2.846224
4 43 2.288187 0.081997 -3.162017
5 38 -0.430282 0.187260 6.581142
5 39 -0.263062 0.104194 5.662995
5 40 0.000000 -0.125753 4.419808
5 41 1.113201 0.253586 -2.201235
5 42 1.600892 0.165611 -2.636062
5 43 2.268345 0.125065 -3.120641
It looks like that all bands are upshifted by hundreds of meV.
Any help is appreciated!
Thank you all.
Best, Yu
To get the QP-corrected band structure, I'm running G0W0 calculations for 2D NiSeO, NiTeO, NiSeS, and NiTeS. I have successfully generated the correct band structures for NiSeO, NiTeO, and NiSeS monolayers. But I cannot get the correct one for NiTeS monolayer. I have tried two different combinations of bands and NGsBlkXp, namely 200_4Ry and 300_5Ry. The results look like the following:
200_4Ry:
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 38 -0.398820 0.218203 6.154930
1 39 -0.304721 0.214727 6.243649
1 40 -0.001477 0.042638 5.170319
1 41 1.131394 0.505985 -1.359906
1 42 1.820613 0.006978 -3.157616
1 43 2.373251 0.107993 -3.148714
2 38 -0.396685 0.208641 6.194119
2 39 -0.302747 0.207068 6.171379
2 40 -0.012805 0.020562 5.093807
2 41 1.119537 0.489282 -1.426847
2 42 1.816585 0.026809 -3.095500
2 43 2.359188 0.122458 -3.124007
3 38 -0.394021 0.189293 6.311312
3 39 -0.295914 0.179744 5.982427
3 40 -0.024818 -0.032686 4.884567
3 41 1.093585 0.445260 -1.616055
3 42 1.794522 0.087551 -2.931261
3 43 2.324766 0.159110 -3.064402
4 38 -0.401620 0.176196 6.437999
4 39 -0.283711 0.137038 5.804931
4 40 -0.011454 -0.078962 4.626990
4 41 1.080941 0.388902 -1.872964
4 42 1.725226 0.183740 -2.708758
4 43 2.288188 0.202969 -3.002927
5 38 -0.430250 0.174395 6.562064
5 39 -0.263050 0.107833 5.667802
5 40 0.000000 -0.082984 4.477935
5 41 1.113263 0.336847 -2.090808
5 42 1.600930 0.261788 -2.509344
5 43 2.268354 0.242487 -2.966255
300_5Ry:
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 38 -0.398847 0.232347 6.175115
1 39 -0.304752 0.228924 6.264064
1 40 -0.001503 0.029197 5.152659
1 41 1.131346 0.444725 -1.442808
1 42 1.820566 -0.123118 -3.327800
1 43 2.373260 -0.025128 -3.323077
2 38 -0.396712 0.221830 6.213422
2 39 -0.302777 0.219107 6.189129
2 40 -0.012830 0.003643 5.071308
2 41 1.119488 0.425629 -1.512621
2 42 1.816537 -0.099447 -3.260670
2 43 2.359195 -0.008730 -3.295753
3 38 -0.394047 0.201837 6.329479
3 39 -0.295943 0.186295 5.992393
3 40 -0.024839 -0.058952 4.848932
3 41 1.093531 0.375774 -1.709294
3 42 1.794476 -0.028803 -3.083808
3 43 2.324770 0.032871 -3.229942
4 38 -0.401648 0.188279 6.455839
4 39 -0.283735 0.137718 5.806072
4 40 -0.011466 -0.116325 4.576202
4 41 1.080882 0.312216 -1.975443
4 42 1.725186 0.079264 -2.846224
4 43 2.288187 0.081997 -3.162017
5 38 -0.430282 0.187260 6.581142
5 39 -0.263062 0.104194 5.662995
5 40 0.000000 -0.125753 4.419808
5 41 1.113201 0.253586 -2.201235
5 42 1.600892 0.165611 -2.636062
5 43 2.268345 0.125065 -3.120641
It looks like that all bands are upshifted by hundreds of meV.
Any help is appreciated!
Thank you all.
Best, Yu