Dear Rohit, you could compute the value of U, for example using the linear-response, DFPT-based hp.x code now included in QE. In the directory HP you will find several examples on how to do that. Details about the implementation can be found in PRB 98, 085127 (2018), arXiv:1805.01805v1 and references quoted therein.
Best regards, Matteo Il giorno ven 6 set 2019 alle ore 07:53 ROHIT DAHULE 18210068 < [email protected]> ha scritto: > Dear Q-E users > I m trying to get the band gap for System Cu2SnS3 with DFT + U. > I have done calculation PBE + U by Considering U = 4, 5 , 6 , 7, 9 upto > 15 and with increasing U values, band gap for the system also increases. > Is there any specific limit for consideration of U value ? > > > Input file > > ----------------------------------------------------------------------------------- > &CONTROL > title = 'CTS' > calculation = 'scf' > restart_mode = 'from_scratch' > outdir = './scratch' > pseudo_dir = './' > prefix = 'CTS' > verbosity = 'high' > nstep = 1000 > / > &SYSTEM > ibrav = 0 > nat = 12 > ntyp = 3 > ecutwfc = 80 > ecutrho = 640 > lda_plus_u = .TRUE. > lda_plus_u_kind = 0 > Hubbard_U(1) = 15 > / > &ELECTRONS > electron_maxstep = 100 > mixing_mode = 'plain' > mixing_beta = 0.4 > mixing_ndim = 8 > diagonalization = 'cg' > / > &IONS > ion_dynamics = 'bfgs' > / > &CELL > cell_dynamics = 'bfgs' > / > ATOMIC_SPECIES > Cu 63.5460000000 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF > Sn 118.7100000000 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF > S 32.0650000000 S.pbe-n-kjpaw_psl.1.0.0.UPF > > ATOMIC_POSITIONS {crystal} > Cu 0.609860025 0.554603242 0.014502826 > Cu 0.756853280 0.738042423 0.513837567 > Cu 0.445393448 0.390139697 0.514502899 > Cu 0.261956405 0.243147538 0.013839616 > Sn 0.090842876 0.093003410 0.494452226 > Sn 0.906995789 0.909160925 0.994450414 > S 0.060036047 0.768130605 0.387963060 > S 0.231871856 0.939963608 0.887965000 > S 0.886684205 0.601038738 0.879478677 > S 0.398964467 0.113313382 0.379479276 > S 0.537436346 0.292294346 0.880764475 > S 0.707707256 0.462560085 0.380765964 > > K_POINTS {automatic} > 5 5 5 0 0 0 > CELL_PARAMETERS {bohr} > 12.820803911 0.000373966 0.017355449 > 6.411463480 11.102558326 -0.017368345 > -2.152496468 3.728515202 12.101963487 > > ---------------------------------------------------------------------------------------------------------- > > > Regards > Rohit Dahule > > > -- > Rohit Dahule > M. Tech. Student > Materials Science and Engineering > IIT Gandhinagar > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
