[QE-users] Inconsistency in electronic band structure of GeP3 monolayer
Marcelo Albuquerque
marcelofilho at id.uff.br
Wed Jul 21 15:12:44 CEST 2021
Dear Giovanni Cantele,
Thank you for your reply.
Actually, a colleague of mine perform the relaxation, but maybe he sent me
the wrong file mistakenly.
Thank you very much for your clarification. I'm going to check what you
said and perform the relaxation on the system.
Regarding PAW-based PPs, I tested them and also did with USPPs. But things
went on the same way.
Best regards,
Marcelo Albuquerque
Ph.D. Candidate
Institute of Physics
Fluminense Federal University
Niterói/RJ - Brazil
On Wed, Jul 21, 2021 at 7:01 AM Giovanni Cantele wrote:
>
> Hi Marcelo,
>
> I do not see an evident reason why you should find a discrepancy. However,
> by looking to Fig. 1b of the first reference and to the side view of you
> structure (as obtained by opening the scf input directly with XcrysDEN), it
> seems to me that there is some difference in the z coordinates. Also, I
> tried (but I don?t know if in the correct way) to calculate "the puckered
> height between P?P and Ge?Ge? as mentioned in the reference. Again, your
> structure seems to be different. Did you relax the structure before making
> the scf? What is the value of ?Total force? at the end of the scp output?
>
> Giovanni
>
> PS is there any reason why not trying with PAW pseudo potentials requiring
> a much smaller cutoff?
> (this has of course nothing to do with your issue)
>
> > On 20 Jul 2021, at 17:42, Marcelo Albuquerque <marcelofilho at id.uff.br>
> wrote:
> >
> > Dear users,
> >
> > I'm trying to calculate the electronic band structure of GeP3, but I
> haven't been able to reproduce it, as shown in both references below.
> >
> > a) Bowen Zeng et al 2018 J. Phys. D: Appl. Phys. 51 235302;
> > b) Yu Jing, et al, Nano Lett. 2017, 17, 3, 1833?1838.
> >
> > BTW, they were computed using VASP code, and I don't understand why I'm
> facing such an issue. I have already tried many different approaches to
> calculate this band structure, but it simply doesn't work.
> >
> > Here follows the inputs I used for the scf and the bands calculations.
> >
> > A) SCF
> > &control
> > prefix='gep',
> > calculation='scf'
> > nstep=0
> > tstress=.false.
> > tprnfor= .true.
> > etot_conv_thr = 1.0D-5
> > forc_conv_thr = 1.0D-7
> > pseudo_dir = '/home/malbuquerque/pseudos/',
> > outdir='./'
> > /
> > &system
> > ibrav= 4,
> > a= 6.982664008,
> > c = 16.000000000,
> > nat= 8,
> > ntyp= 2,
> > ecutwfc = 120,
> > nbnd = 40
> > vdw_corr='grimme-d2'
> > occupations='fixed',
> > /
> > &electrons
> > electron_maxstep = 400
> > conv_thr = 1.0d-12
> > diagonalization='david'
> > mixing_mode='plain'
> > mixing_beta= 0.7
> > /
> > &ions
> > ion_dynamics='bfgs'
> > /
> > &CELL
> > cell_dynamics = 'bfgs',
> > press_conv_thr = 0.5,
> > cell_factor = 2.0,
> > cell_dofree = '2Dxy',
> > /
> > ATOMIC_SPECIES
> > Ge 72.640 Ge.pbe-hgh.UPF
> > P 30.974 P.pbe-hgh.UPF
> > ATOMIC_POSITIONS crystal
> > Ge 0.836927687 0.360474777 0.413486925
> > Ge 0.503586578 0.693798663 0.359352022
> > P 0.325445130 0.871903831 0.425075713
> > P 0.859830506 0.871910609 0.425081984
> > P 0.325454709 0.337550097 0.425072126
> > P 0.014988446 0.182362365 0.347653353
> > P 0.014997809 0.716639703 0.347643675
> > P 0.480752135 0.182372957 0.347659202
> > K_POINTS automatic
> > 13 13 1 0 0 0
> >
> >
> > B) BANDS
> > &control
> > prefix='gep',
> > calculation='bands'
> > nstep=0
> > tstress=.false.
> > tprnfor= .true.
> > etot_conv_thr = 1.0D-5
> > forc_conv_thr = 1.0D-7
> > pseudo_dir = '/home/malbuquerque/pseudos/',
> > outdir='./'
> > /
> > &system
> > ibrav= 4,
> > a= 6.982664008,
> > c = 16.000000000,
> > nat= 8,
> > ntyp= 2,
> > ecutwfc = 120,
> > nbnd = 40
> > vdw_corr='grimme-d2'
> > occupations='fixed',
> > /
> > &electrons
> > electron_maxstep = 400
> > conv_thr = 1.0d-12
> > diagonalization='david'
> > mixing_mode='plain'
> > mixing_beta= 0.7
> > /
> > &ions
> > ion_dynamics='bfgs'
> > /
> > &CELL
> > cell_dynamics = 'bfgs',
> > press_conv_thr = 0.5,
> > cell_factor = 2.0,
> > cell_dofree = '2Dxy',
> > /
> > ATOMIC_SPECIES
> > Ge 72.640 Ge.pbe-hgh.UPF
> > P 30.974 P.pbe-hgh.UPF
> > ATOMIC_POSITIONS (crystal)
> > Ge 0.836927687 0.360474777 0.413486925
> > Ge 0.503586578 0.693798663 0.359352022
> > P 0.325445130 0.871903831 0.425075713
> > P 0.859830506 0.871910609 0.425081984
> > P 0.325454709 0.337550097 0.425072126
> > P 0.014988446 0.182362365 0.347653353
> > P 0.014997809 0.716639703 0.347643675
> > P 0.480752135 0.182372957 0.347659202
> > K_POINTS crystal_b
> > 4
> > 0.000000000 0.000000000 0.000000000 30 !! Gamma
> > 0.333333333 0.333333333 0.000000000 30 !! K
> > 0.500000000 0.000000000 0.000000000 30 !! M
> > 0.000000000 0.000000000 0.000000000 30 !! Gamma
> >
> >
> >
> > In fact, I used the the QE versions6.7, 6.6 and 6.4.1, which gave me the
> same strange result. I'm also sending a PNG file showing the obtained
> bands. The red line is the VBM, and the blue one is the CBM (or it was
> supposed to be). What is weird is that I was expecting (according to the
> aforementioned reference) that the blue band was located a little bit above
> where it is in this figure. Also the orange one should be a little bit
> above, close to the VBM.
> >
> > Could anyone help me or give me some advice about this problem. I really
> appreciate it in advance.
> >
> >
> > With all the best regards,
> > Marcelo Albuquerque
> > Ph.D. Candidate
> > Institute of Physics
> > Fluminense Federal University
> > Niter?i/RJ - Brazil
> > <bandsGeP3_pw-users.png>_______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
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