structural optimization of monolayer In2Se3

structure determination,...

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suman
Posts: 13
Joined: Fri Jan 24, 2020 5:25 pm

structural optimization of monolayer In2Se3

Post by suman » Fri Feb 07, 2020 6:56 pm

Hi abinit users,

I was trying to relax monolayer of In2Se3.
The output file shows that the reduced relax coordinates are far off from the one in input files.
Could you please figure out my error in my input files?
lattice parameters and reduced coordinates are as follows

rprim
6.5887536421 3.8040186889 0.0000000000000000
-6.5887536421 3.8040186889 0.0000000000000000
0.0000000000 0.0000000000 66.140414361901960

typat
1 1 2 2 2

xred
0.6666666666666666 0.3333333333333333 0.14020000000000
0.6666666666666666 0.3333333333333333 0.32880000000000
0.6666666666666666 0.3333333333333333 0.05450000000000
0.3333333333333333 0.6666666666666666 0.18100000000000
0.0000000000000000 0.0000000000000000 0.28220000000000
The output files shows their values as
xred 6.6666666667E-01 3.3333333333E-01 -2.1545480934E-01
6.6666666667E-01 3.3333333333E-01 8.4324516268E-01
6.6666666667E-01 3.3333333333E-01 -2.8344394402E-01
3.3333333333E-01 6.6666666667E-01 1.7956903120E-01
-1.4802973662E-16 -3.7007434154E-17 4.6278455936E-01
Thanking in advance.

Best regards,
Suman
Attachments
in2se3.in
(1.83 KiB) Downloaded 51 times
in2se3.out
(443.58 KiB) Downloaded 47 times

whw19850730
Posts: 2
Joined: Thu Dec 17, 2020 3:16 am

Re: structural optimization of monolayer In2Se3

Post by whw19850730 » Thu Dec 17, 2020 8:23 pm

I have similar problems with you. When I calculate two dimensional systems such as GeSe, SnSe, and SnTe, the outputted forces are extremely large. The structures used have already been optimized with VASP or Quantum Espresso codes.

For other 3D systems, Abinit can always get consistent results with VASP or Quantum Espresso.

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