hello everyone,
I calculated the material using quantum espresso program. But i am sure that this material (RbSnBr3) is semiconductor. But i obtain that metallic behavior after band calculation. shoul i correct some paramater in code file ?
You should check if there are other calculations of the system that yield a similar result. If you find nothing, things you can check:
1) convergence with respect to energy and k-point sampling
2) change pseudopotentials
3) increase the unit cell and see if relaxing you can open a gap.
4) try to see if introducing spin-orbit coupling and a Hubbard U you can improve.
The first two are easier to implement.. but they might fail in producing any improvement.
Dear Dr. Merve Özcan
Band gaps of materials strongly depend on the judicious choice of exchange correlation functionals in DFT calculations. You can change the exchange correlation functional through the comment "input_dft" when running pw.x for SCF and/ or nSCF calculation in Quantum ESPRESSO. Further you can introduce spin-orbit coupling and Hubbard U correction as suggested by Professor Roberto D'Agosta to improve band gap values. For details you may follow the following article:
https://www.sciencedirect.com/science/article/abs/pii/S0254058421011627
Regards
Swarup
Roberto D'Agosta and Swarup Ghosh thanks for your comment. Also i will try do it as you suggested.
Best
Roberto D'Agosta and Swarup Ghosh i run it as you suggested (change the potential, change the ecutoff and k-sampling) but also i obtained metallic behaviour. So i can ask the band.dat file as you following after band calculation run and fermi level was obtained .nscf run as a 6.0363 eV. May i failured the comment of the Eg calculation ?
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1.4000 2.7906
1.4250 2.8227
1.4500 2.8461
1.4750 2.8605
1.5000 2.8653
1.5433 2.8534
1.5866 2.8215
1.6299 2.7777
1.6732 2.7295
1.7165 2.6813
1.7598 2.6349
1.8031 2.5909
1.8464 2.5494
1.8897 2.5107
1.9330 2.4748
1.9763 2.4422
2.0196 2.3925
2.0629 2.3454
2.1062 2.3027
2.1495 2.2652
2.1928 2.2336
2.2361 2.2085
2.2794 2.1902
2.3227 2.1791
2.3660 2.1754
0.0000 2.3293
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0.0750 2.3184
0.1000 2.3107
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0.7500 2.1326
0.7750 2.1177
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0.8500 2.0676
0.8750 2.0489
0.9000 2.0293
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0.9500 1.9903
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1.0000 1.9698
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1.1000 2.0397
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1.1500 2.1830
1.1750 2.2550
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1.2500 2.4651
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1.3000 2.5931
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1.3500 2.7040
1.3750 2.7508
1.4000 2.7906
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1.4500 2.8461
1.4750 2.8605
1.5000 2.8653
1.5433 2.8534
1.5866 2.8215
1.6299 2.7777
1.6732 2.7295
1.7165 2.6813
1.7598 2.6349
1.8031 2.5909
1.8464 2.5494
1.8897 2.5107
1.9330 2.4748
1.9763 2.4422
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2.1062 2.3666
2.1495 2.3392
2.1928 2.3082
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2.2794 2.3147
2.3227 2.3251
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0.0000 2.3293
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0.2750 2.2482
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0.3500 2.2297
0.3750 2.2251
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0.5500 2.2105
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0.6500 2.2885
0.6750 2.3508
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0.7500 2.5288
0.7750 2.5832
0.8000 2.6340
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0.8500 2.7227
0.8750 2.7594
0.9000 2.7902
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0.9500 2.8325
0.9750 2.8434
1.0000 2.8470
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1.0750 2.8480
1.1000 2.8487
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1.1500 2.8507
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1.2000 2.8533
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1.2500 2.8561
1.2750 2.8575
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1.3500 2.8615
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1.4000 2.8635
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1.5433 2.8604
1.5866 2.8458
1.6299 2.8221
1.6732 2.7901
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1.7598 2.7060
1.8031 2.6566
1.8464 2.6041
1.8897 2.5501
1.9330 2.4960
1.9763 2.4431
2.0196 2.4131
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2.1495 2.3496
2.1928 2.3374
2.2361 2.3302
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2.3660 2.3293
0.0000 2.3293
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0.0750 2.3355
0.1000 2.3431
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0.1500 2.3793
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0.2500 2.6310
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0.3250 3.0395
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0.3750 3.3685
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0.4500 3.7822
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0.5500 3.8935
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0.6750 4.0330
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0.8750 4.7405
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0.9250 5.0077
0.9500 5.1282
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1.0000 5.2496
1.0250 5.2510
1.0500 5.2554
1.0750 5.2627
1.1000 5.2730
1.1250 5.2865
1.1500 5.3033
1.1750 5.3236
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1.2500 5.4094
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1.3250 5.5447
1.3500 5.6047
1.3750 5.6734
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1.4500 5.9255
1.4750 6.0027
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1.5433 5.9014
1.5866 5.6386
1.6299 5.3430
1.6732 5.0357
1.7165 4.7237
1.7598 4.4111
1.8031 4.1008
1.8464 3.7959
1.8897 3.5002
1.9330 3.2186
1.9763 2.9584
2.0196 2.7298
2.0629 2.5451
2.1062 2.4146
2.1495 2.3496
2.1928 2.3374
2.2361 2.3302
2.2794 2.3278
2.3227 2.3285
2.3660 2.3293
0.0000 6.9131
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0.0500 6.9449
0.0750 6.9841
0.1000 7.0382
0.1250 7.1064
0.1500 7.1880
0.1750 7.2817
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0.2250 7.5011
0.2500 7.6241
0.2750 7.7540
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0.3250 8.0239
0.3500 8.1336
0.3750 8.0082
0.4000 7.7869
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0.4500 7.4395
0.4750 7.3423
0.5000 7.3088
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0.5500 7.2976
0.5750 7.2836
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0.6500 7.2079
0.6750 7.1724
0.7000 7.1328
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0.7500 7.0453
0.7750 6.9998
0.8000 6.9546
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0.8500 6.8708
0.8750 6.8344
0.9000 6.8031
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0.9500 6.7592
0.9750 6.7478
1.0000 6.7440
1.0250 6.7401
1.0500 6.7283
1.0750 6.7089
1.1000 6.6822
1.1250 6.6487
1.1500 6.6091
1.1750 6.5642
1.2000 6.5150
1.2250 6.4624
1.2500 6.4078
1.2750 6.3523
1.3000 6.2974
1.3250 6.2443
1.3500 6.1947
1.3750 6.1497
1.4000 6.1108
1.4250 6.0792
1.4500 6.0558
1.4750 6.0414
1.5000 6.0365
1.5433 6.0784
1.5866 6.1993
1.6299 6.3882
1.6732 6.6313
1.7165 6.9156
1.7598 7.2304
1.8031 7.5667
1.8464 7.9169
1.8897 8.2737
1.9330 8.3339
1.9763 8.2062
2.0196 8.0332
2.0629 7.8374
2.1062 7.6359
2.1495 7.4419
2.1928 7.2664
2.2361 7.1187
2.2794 7.0068
2.3227 6.9369
2.3660 6.9131
0.0000 8.6662
0.0250 8.6703
0.0500 8.6825
0.0750 8.7026
0.1000 8.7303
0.1250 8.7651
0.1500 8.8066
0.1750 8.8536
0.2000 8.9053
0.2250 8.9601
0.2500 9.0159
0.2750 9.0660
0.3000 8.8719
0.3250 8.5861
0.3500 8.3406
0.3750 8.3496
0.4000 8.4787
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0.4500 8.7353
0.4750 8.8387
0.5000 8.8873
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0.5500 8.8995
0.5750 8.9151
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0.6500 9.0049
0.6750 9.0501
0.7000 9.1027
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0.7500 8.9064
0.7750 8.6474
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0.8500 7.8340
0.8750 7.5724
0.9000 7.3257
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0.9500 6.9177
0.9750 6.7903
1.0000 6.7440
1.0250 6.7401
1.0500 6.7283
1.0750 6.7089
1.1000 6.6822
1.1250 6.6487
1.1500 6.6091
1.1750 6.5642
1.2000 6.5150
1.2250 6.4624
1.2500 6.4078
1.2750 6.3523
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1.3250 6.2443
1.3500 6.1947
1.3750 6.1497
1.4000 6.1108
1.4250 6.0792
1.4500 6.0558
1.4750 6.0414
1.5000 6.0365
1.5433 6.0784
1.5866 6.1993
1.6299 6.3882
1.6732 6.6313
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1.7598 7.2304
1.8031 7.5667
1.8464 7.9169
1.8897 8.2737
1.9330 8.6271
1.9763 8.9559
2.0196 9.1873
2.0629 9.2041
2.1062 9.1121
2.1495 9.0019
2.1928 8.8956
2.2361 8.8023
2.2794 8.7291
2.3227 8.6823
2.3660 8.6662
0.0000 8.6662
0.0250 8.6729
0.0500 8.6931
0.0750 8.7264
0.1000 8.7724
0.1250 8.8305
0.1500 8.9001
0.1750 8.9800
0.2000 9.0693
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0.2500 9.2703
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0.3250 9.1732
0.3500 9.2079
0.3750 9.2285
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0.4500 9.1753
0.4750 9.1250
0.5000 9.0942
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0.5500 9.1127
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0.6500 9.2435
0.6750 9.2770
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0.7500 9.2263
0.7750 9.2944
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0.8500 9.4968
0.8750 9.5542
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0.9500 9.6664
0.9750 9.6819
1.0000 9.6869
1.0250 9.6663
1.0500 9.6086
1.0750 9.5233
1.1000 9.4203
1.1250 9.3076
1.1500 9.1906
1.1750 9.0195
1.2000 8.8215
1.2250 8.6163
1.2500 8.4050
1.2750 8.1892
1.3000 7.9706
1.3250 7.7514
1.3500 7.5344
1.3750 7.3227
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1.4250 6.9321
1.4500 6.7672
1.4750 6.6430
1.5000 6.5932
1.5433 6.7211
1.5866 6.9624
1.6299 7.2232
1.6732 7.4837
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1.7598 7.9753
1.8031 8.1851
1.8464 8.3350
1.8897 8.3863
1.9330 8.6271
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2.0196 9.1873
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2.1495 9.0019
2.1928 8.8956
2.2361 8.8023
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2.3227 8.6823
2.3660 8.6662
0.0000 9.3211
0.0250 9.3238
0.0500 9.3320
0.0750 9.3456
0.1000 9.3646
0.1250 9.3891
0.1500 9.4189
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0.2750 9.3786
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0.3500 9.7076
0.3750 9.8088
0.4000 9.8997
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0.4500 10.0348
0.4750 10.0714
0.5000 10.0839
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0.5500 10.0938
0.5750 10.1062
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0.6250 10.1466
0.6500 9.9902
0.6750 9.7947
0.7000 9.6304
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0.7500 9.6162
0.7750 9.6824
0.8000 9.7597
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0.8500 9.9263
0.8750 10.0099
0.9000 10.0627
0.9250 10.0577
0.9500 10.0543
0.9750 10.0523
1.0000 10.0516
1.0250 9.9919
1.0500 9.8691
1.0750 9.7228
1.1000 9.5623
1.1250 9.3908
1.1500 9.2096
1.1750 9.0732
1.2000 8.9581
1.2250 8.8473
1.2500 8.7423
1.2750 8.6443
1.3000 8.5543
1.3250 8.4730
1.3500 8.4012
1.3750 8.3395
1.4000 8.2883
1.4250 8.2480
1.4500 8.2191
1.4750 8.2016
1.5000 8.1957
1.5433 8.2132
1.5866 8.2641
1.6299 8.3444
1.6732 8.4472
1.7165 8.5631
1.7598 8.6813
1.8031 8.7951
1.8464 8.9132
1.8897 9.0587
1.9330 9.2305
1.9763 9.3991
2.0196 9.5307
2.0629 9.5981
2.1062 9.5973
2.1495 9.5506
2.1928 9.4850
2.2361 9.4198
2.2794 9.3669
2.3227 9.3328
2.3660 9.3211
0.0000 9.3211
0.0250 9.3271
0.0500 9.3448
0.0750 9.3742
0.1000 9.4149
0.1250 9.4664
0.1500 9.5281
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0.2500 9.5919
0.2750 9.6484
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0.3250 9.7769
0.3500 9.8489
0.3750 9.9258
0.4000 10.0076
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0.4500 10.1850
0.4750 10.2791
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0.5250 10.3568
0.5500 10.3655
0.5750 10.3360
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0.6250 10.1750
0.6500 10.1746
0.6750 10.2015
0.7000 10.1752
0.7250 10.1521
0.7500 10.1320
0.7750 10.1148
0.8000 10.1000
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0.8500 10.0775
0.8750 10.0692
0.9000 10.0906
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0.9500 10.2296
0.9750 10.2760
1.0000 10.2936
1.0250 10.3396
1.0500 10.4210
1.0750 10.4974
1.1000 10.5230
1.1250 10.4712
1.1500 10.4217
1.1750 10.3759
1.2000 10.3344
1.2250 10.2973
1.2500 10.2646
1.2750 10.2359
1.3000 10.2109
1.3250 10.1893
1.3500 10.1708
1.3750 10.1554
1.4000 10.1428
1.4250 10.1330
1.4500 10.1260
1.4750 10.1218
1.5000 10.1204
1.5433 10.1241
1.5866 10.1353
1.6299 10.1536
1.6732 10.1791
1.7165 10.2130
1.7598 10.2541
1.8031 10.1899
1.8464 10.0825
1.8897 9.9501
1.9330 9.8116
1.9763 9.6901
2.0196 9.6488
2.0629 9.7609
2.1062 9.8036
2.1495 9.7033
2.1928 9.5757
2.2361 9.4659
2.2794 9.3855
2.3227 9.3372
2.3660 9.3211
0.0000 9.3211
0.0250 9.3271
0.0500 9.3448
0.0750 9.3742
0.1000 9.4149
0.1250 9.4664
0.1500 9.5281
0.1750 9.5994
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0.2250 9.7670
0.2500 9.8612
0.2750 9.9605
0.3000 10.0632
0.3250 10.1673
0.3500 10.2699
0.3750 10.3677
0.4000 10.4565
0.4250 10.5316
0.4500 10.5886
0.4750 10.4938
0.5000 10.4148
0.5250 10.4023
0.5500 10.3724
0.5750 10.3800
0.6000 10.3355
0.6250 10.2635
0.6500 10.2309
0.6750 10.2076
0.7000 10.2450
0.7250 10.2861
0.7500 10.3297
0.7750 10.3739
0.8000 10.4168
0.8250 10.4564
0.8500 10.4922
0.8750 10.5259
0.9000 10.5599
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0.9500 10.6291
0.9750 10.6554
1.0000 10.6657
1.0250 10.6533
1.0500 10.6201
1.0750 10.5743
1.1000 10.5230
1.1250 10.4712
1.1500 10.4217
1.1750 10.3759
1.2000 10.3344
1.2250 10.2973
1.2500 10.2646
1.2750 10.2359
1.3000 10.2109
1.3250 10.1893
1.3500 10.1708
1.3750 10.1554
1.4000 10.1428
1.4250 10.1330
1.4500 10.1260
1.4750 10.1218
1.5000 10.1204
1.5433 10.1306
1.5866 10.1593
1.6299 10.2006
1.6732 10.2428
1.7165 10.2677
1.7598 10.2541
1.8031 10.1899
1.8464 10.0825
1.8897 9.9501
1.9330 9.8116
1.9763 9.6901
2.0196 9.6489
2.0629 9.7609
2.1062 9.8036
2.1495 9.7033
2.1928 9.5757
2.2361 9.4659
2.2794 9.3855
2.3227 9.3372
2.3660 9.3211
0.0000 11.6285
0.0250 11.5965
0.0500 11.5029
0.0750 11.3541
0.1000 11.1591
0.1250 10.9271
0.1500 10.6669
0.1750 10.3863
0.2000 10.0918
0.2250 9.7889
0.2500 9.8612
0.2750 9.9605
0.3000 10.0632
0.3250 10.1673
0.3500 10.2699
0.3750 10.3677
0.4000 10.4565
0.4250 10.5316
0.4500 10.5886
0.4750 10.6239
0.5000 10.6359
0.5250 10.6167
0.5500 10.5594
0.5750 10.4650
0.6000 10.4000
0.6250 10.4253
0.6500 10.4556
0.6750 10.4905
0.7000 10.5297
0.7250 10.5725
0.7500 10.6184
0.7750 10.6666
0.8000 10.7166
0.8250 10.7673
0.8500 10.7745
0.8750 10.7901
0.9000 10.8091
0.9250 10.7701
0.9500 10.7186
0.9750 10.6805
1.0000 10.6657
1.0250 10.6533
1.0500 10.6201
1.0750 10.5743
1.1000 10.5586
1.1250 10.6007
1.1500 10.6224
1.1750 10.6236
1.2000 10.6059
1.2250 10.5722
1.2500 10.5262
1.2750 10.4720
1.3000 10.4136
1.3250 10.3547
1.3500 10.2985
1.3750 10.2473
1.4000 10.2033
1.4250 10.1677
1.4500 10.1416
1.4750 10.1257
1.5000 10.1204
1.5433 10.1306
1.5866 10.1593
1.6299 10.2006
1.6732 10.2428
1.7165 10.2677
1.7598 10.2587
1.8031 10.3215
1.8464 10.4046
1.8897 10.4997
1.9330 10.5815
1.9763 10.6315
2.0196 10.5728
2.0629 10.4296
2.1062 10.4790
2.1495 10.7081
2.1928 10.9790
2.2361 11.2327
2.2794 11.4405
2.3227 11.5792
2.3660 11.6285
0.0000 11.6285
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1.1750 15.0550
1.2000 15.0222
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1.2500 15.0469
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1.3500 15.6563
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1.4500 15.9199
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1.5433 15.9094
1.5866 16.0220
1.6299 15.9941
1.6732 15.8634
1.7165 15.6913
1.7598 15.4899
1.8031 15.2765
1.8464 15.0705
1.8897 14.8913
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2.2361 16.3815
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1.4750 16.0168
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1.5433 15.9155
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2.3660 16.9164
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1.2750 17.0353
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1.3500 16.4102
1.3750 16.2524
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1.1750 16.7940
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1.2250 16.8690
1.2500 17.0240
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1.3250 16.5953
1.3500 16.4102
1.3750 16.2524
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1.5433 16.1443
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1.6732 16.4318
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1.0000 18.1124
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1.9330 19.4789
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0.6500 26.2901
0.6750 26.4682
0.7000 26.4950
0.7250 26.4980
0.7500 26.5954
0.7750 26.4918
0.8000 26.3828
0.8250 26.3664
0.8500 26.3400
0.8750 26.3826
0.9000 26.5039
0.9250 26.6742
0.9500 26.8776
0.9750 27.1002
1.0000 27.2702
1.0250 27.2115
1.0500 27.0671
1.0750 26.8889
1.1000 26.7110
1.1250 26.5531
1.1500 26.4428
1.1750 26.4964
1.2000 26.5708
1.2250 26.6680
1.2500 26.7890
1.2750 26.9344
1.3000 27.1046
1.3250 27.2996
1.3500 27.3800
1.3750 27.3886
1.4000 27.3965
1.4250 27.4033
1.4500 27.4084
1.4750 27.6301
1.5000 27.8564
1.5433 27.7364
1.5866 27.7757
1.6299 27.9923
1.6732 27.9078
1.7165 27.5687
1.7598 27.2148
1.8031 26.9568
1.8464 26.7978
1.8897 26.5542
1.9330 26.3629
1.9763 26.3329
2.0196 26.2389
2.0629 26.2826
2.1062 26.3640
2.1495 26.4324
2.1928 26.5107
2.2361 26.5976
2.2794 26.6666
2.3227 26.5531
2.3660 26.4686
0.0000 27.3545
0.0250 27.3433
0.0500 27.2878
0.0750 27.1611
0.1000 26.9811
0.1250 26.7851
0.1500 26.5983
0.1750 26.6788
0.2000 26.6435
0.2250 26.5219
0.2500 26.4141
0.2750 26.3219
0.3000 26.2480
0.3250 26.1951
0.3500 26.1639
0.3750 26.1439
0.4000 26.0900
0.4250 25.9474
0.4500 25.7625
0.4750 25.6106
0.5000 25.5506
0.5250 25.6708
0.5500 25.9160
0.5750 26.1840
0.6000 26.2266
0.6250 26.3680
0.6500 26.5342
0.6750 26.5219
0.7000 26.7036
0.7250 26.6932
0.7500 26.6116
0.7750 26.7481
0.8000 26.9053
0.8250 27.0725
0.8500 27.2248
0.8750 27.3302
0.9000 27.3836
0.9250 27.3781
0.9500 27.3706
0.9750 27.4038
1.0000 27.4108
1.0250 27.4403
1.0500 27.4365
1.0750 27.4436
1.1000 27.3465
1.1250 27.2710
1.1500 27.2208
1.1750 27.1901
1.2000 27.1741
1.2250 27.1691
1.2500 27.1721
1.2750 27.1809
1.3000 27.1937
1.3250 27.2996
1.3500 27.5174
1.3750 27.7520
1.4000 27.9869
1.4250 28.0678
1.4500 27.7659
1.4750 27.6672
1.5000 27.8564
1.5433 27.7364
1.5866 27.7757
1.6299 27.9923
1.6732 27.9813
1.7165 27.8015
1.7598 27.4287
1.8031 27.0915
1.8464 26.8294
1.8897 26.7471
1.9330 26.6170
1.9763 26.5982
2.0196 26.6136
2.0629 26.5074
2.1062 26.5854
2.1495 26.7560
2.1928 26.9886
2.2361 27.0475
2.2794 27.1434
2.3227 27.3454
2.3660 27.3545
0.0000 27.7965
0.0250 27.7274
0.0500 27.5688
0.0750 27.3990
0.1000 27.2369
0.1250 27.0753
0.1500 26.9215
0.1750 26.7771
0.2000 26.6435
0.2250 26.5219
0.2500 26.4141
0.2750 26.3219
0.3000 26.2480
0.3250 26.1951
0.3500 26.1639
0.3750 26.3378
0.4000 26.6022
0.4250 26.5962
0.4500 26.5137
0.4750 26.2746
0.5000 26.1453
0.5250 26.1493
0.5500 26.1615
0.5750 26.1843
0.6000 26.4080
0.6250 26.5135
0.6500 26.6253
0.6750 26.8753
0.7000 26.7861
0.7250 26.9594
0.7500 27.1658
0.7750 27.3045
0.8000 27.4053
0.8250 27.4852
0.8500 27.5503
0.8750 27.4992
0.9000 27.4220
0.9250 27.4049
0.9500 27.4111
0.9750 27.4113
1.0000 27.4675
1.0250 27.4403
1.0500 27.4365
1.0750 27.4527
1.1000 27.4150
1.1250 27.3903
1.1500 27.3714
1.1750 27.3588
1.2000 27.3518
1.2250 27.3496
1.2500 27.3514
1.2750 27.3562
1.3000 27.3630
1.3250 27.3712
1.3500 27.5174
1.3750 27.7520
1.4000 27.9869
1.4250 28.1745
1.4500 28.2062
1.4750 28.0065
1.5000 27.8564
1.5433 27.8773
1.5866 28.0486
1.6299 28.1265
1.6732 27.9813
1.7165 27.8156
1.7598 27.6250
1.8031 27.4246
1.8464 27.2221
1.8897 27.0385
1.9330 26.8780
1.9763 26.8015
2.0196 26.7292
2.0629 27.0451
2.1062 27.3255
2.1495 27.3198
2.1928 27.2467
2.2361 27.0475
2.2794 27.1434
2.3227 27.5669
2.3660 27.7965
0.0000 27.7965
0.0250 27.7274
0.0500 27.5688
0.0750 27.3990
0.1000 27.2369
0.1250 27.0753
0.1500 26.9215
0.1750 26.7771
0.2000 26.9477
0.2250 27.1879
0.2500 27.3818
0.2750 27.5044
0.3000 27.5323
0.3250 27.3582
0.3500 27.0596
0.3750 26.7979
0.4000 26.6250
0.4250 26.5962
0.4500 26.6608
0.4750 26.7399
0.5000 26.7754
0.5250 26.7768
0.5500 26.7844
0.5750 26.8124
0.6000 26.8822
0.6250 26.9388
0.6500 26.9633
0.6750 26.9032
0.7000 27.1707
0.7250 27.3434
0.7500 27.5172
0.7750 27.5787
0.8000 27.6145
0.8250 27.6500
0.8500 27.6075
0.8750 27.6031
0.9000 27.6463
0.9250 27.6832
0.9500 27.7197
0.9750 27.6141
1.0000 27.4675
1.0250 27.4587
1.0500 27.4720
1.0750 27.5259
1.1000 27.7114
1.1250 27.9593
1.1500 28.2343
1.1750 28.5104
1.2000 28.7675
1.2250 28.9895
1.2500 29.1639
1.2750 29.2826
1.3000 29.3394
1.3250 29.1980
1.3500 28.9625
1.3750 28.7077
1.4000 28.4058
1.4250 28.1745
1.4500 28.2062
1.4750 28.0534
1.5000 27.8712
1.5433 28.1914
1.5866 28.4775
1.6299 28.4047
1.6732 28.2016
1.7165 27.8156
1.7598 27.6250
1.8031 27.4246
1.8464 27.2221
1.8897 27.0385
1.9330 26.8780
1.9763 26.8015
2.0196 27.2202
2.0629 27.3632
2.1062 27.3255
2.1495 27.3198
2.1928 27.2467
2.2361 27.2632
2.2794 27.4677
2.3227 27.5669
2.3660 27.7965
Dear Dr. Merve Özcan
Have you checked your calculations by changing the exchange correlation functional as I mentioned ?
For details you may follow:
Article RbSnX 3 (X = Cl, Br, I): promising lead-free metal halide pe...
Article Electronic structure of cesium-based photocathode materials ...
Article Ultralow lattice thermal conductivity, negative thermal expa...
Article Structural and electronic properties of wide band gap charge...
Regards
Swarup
Dear Swarup Ghosh yes i changed pseudopotential from quantum espresso library. Also i used the PBE correlaction. then, i try to LDA correlation and i added the new names under the atomic species in the code file. But you suggested that input_dft actuallay what should be equally input_dt = ? and i added run code for scf calculation for band structure
CONTROL
calculation = "scf"
restart_mode = "from_scratch"
pseudo_dir = "C:/Users/LENOVO/Desktop/QE/deneme/RbSnBr3"
prefix = "RbSnBr3_scf_cal"
outdir = "./outdir"
/
&SYSTEM
a = 5.518
degauss = 0.005
ecutrho = 400.0
ecutwfc = 50.0
ibrav = 1
nat = 5
ntyp = 3
nbnd = 74
!occupations = "smearing"
!smearing = "fermi-dirac"
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
6 6 6 0 0 0
ATOMIC_SPECIES
Rb 85.4678 Rb.pz-spn-kjpaw_psl.1.0.0.UPF
Sn 118.71 Sn.pz-dn-kjpaw_psl.0.2.UPF
Br 79.904 Br.pz-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
Rb 0.0000 0.0000 0.0000
Sn 0.5000 0.5000 0.5000
Br 0.0000 0.5000 0.5000
Br 0.5000 0.0000 0.5000
Br 0.5000 0.5000 0.0000
Dear Dr. Merve Özcan
You can take PBE pseudopotential files and change the comment "input_dft" accordingly in &SYSTEM section. The hybrid functionals are commonly known to reproduce correct band gaps of the compounds. For further details you may follow the following pw.x link in Quantum ESPRESSO.
https://www.quantum-espresso.org/Doc/INPUT_PW.html
Regards
Swarup