Actually I have used esm_bc to add vacuum in the structure.How can I add vacuum in this monolayer WSE2 structure using quantum espresso.Which code should be used.
On Wednesday, March 1, 2017, Giovanni Cantele <[email protected]> wrote: > It is not clear how and to what extend your band structure differs from > shat you expect. > However, one issue I can see is that if you want to study MONOLAYER WSe2, > you should be aware of the fact that the vacuum space, separating the > periodic replicas > along your z direction should be large enough to prevent them from > interacting (otherwise, you are considering a periodic crystal also along > that direction). Currently, as far as I can see such vacuum is < 5A, > definitely too small to simulate a monolayer. Additionally, you also > include vdw_corr, usually introduced > to better describe inter-layer interaction, whereas you are claiming that > you want to study a system composed by a single layer. > Also, I think that you don’t need to use the variable esm_bc just to > calculate the properties of a monolayer. > > Giovanni > > > > > > On 1 Mar 2017, at 14:01, Anindya Bose <[email protected] > <javascript:;>> wrote: > > > > Dear Sir, > > > > &CONTROL > > calculation='nscf', > > outdir='monolayer WSe2', > > prefix='calc', > > pseudo_dir='/home/anindya/Desktop/pseudopotentials', > > verbosity='low', > > disk_io='high', > > wf_collect=.true., > > etot_conv_thr=1d-02, > > forc_conv_thr=1d-02, > > / > > > > &SYSTEM > > noncolin=.true., > > lspinorb=.true., > > ibrav=0, > > celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0, > > nat=3, > > ntyp=2, > > ecutwfc=40.0d0, > > nbnd=200, > > vdw_corr='Grimme-D2', > > starting_magnetization=0.05, > > force_symmorphic=.true., > > input_dft='PBE', > > esm_bc='bc1', > > no_t_rev=.false., > > / > > > > &ELECTRONS > > diagonalization='david', > > conv_thr=1d-08, > > mixing_mode='plain', > > mixing_beta=0.700d0, > > / > > > > &ions > > ion_dynamics ='bfgs', > > / > > > > &cell > > cell_dynamics ='bfgs', > > cell_factor=15, > > / > > > > ATOMIC_SPECIES > > Se 78.960000d0 Se_ONCV_PBE-1.0_nr.oncvpsp.upf > > W 183.840000d0 W_ONCV_PBE-1.1_nr.oncvpsp.upf > > > > CELL_PARAMETERS (alat= 6.20208114) > > 1.008112278 0.000000000 0.000000000 > > -0.504056139 0.873050842 0.000000000 > > 0.000000000 0.000000000 2.445357065 > > > > ATOMIC_POSITIONS {alat} > > W 0.504056139 0.291016947 1.222674975 > > Se 0.504056139 -0.291016947 0.699051439 > > Se 0.504056139 -0.291016947 1.746298512 > > > > > > K_POINTS {crystal_b} > > 4 > > # Gamma-K-M-Gamma > > 0 0 0 20 !G > > 0.33 0.33 0 20 !K > > 0.5 0 0 20 !M > > 0 0 0 20 !G > > > > I am not getting the WSe2 monolayer band structure, can you please help > me in this regard. > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <javascript:;> > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] <javascript:;> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > _______________________________________________ > Pw_forum mailing list > [email protected] <javascript:;> > http://pwscf.org/mailman/listinfo/pw_forum
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