Re: [QE-users] limit to take U value for DFT+U calculation

Andrey Chibisov Fri, 06 Sep 2019 06:13:26 -0700

Dear Matteo,

Can I use LDA+U method for a study of CeO2 clusters?

Or, I need compute the value of U for every size of CeO2 cluster?

06.09.2019, 17:58, "Matteo Cococcioni" <[email protected]>:

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
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_______________________________________________
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--
Best regards,
Dr. Andrey Chibisov, Ph.D.

Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computing Center of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov

https://www.linkedin.com/in/andrey-chibisov-98625355/

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Re: [QE-users] limit to take U value for DFT+U calculation

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