You should try to do a normal relaxation to see if your structure is stable. Then use the relaxed one to start vc-relax.
Duy Le University of Central Florida On Sat, Sep 30, 2017 at 11:34 AM, khadije alvani <[email protected]> wrote: > Dear Q-E users, > I try to get vc-relax with setting ( using q-e 6.1): > > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > etot_conv_thr = 1.0E-5 , > forc_conv_thr = 1.0D-4 , > outdir= > pseudo_dir = > tprnfor = .true. > tstress = .true. > / > &SYSTEM > ibrav = 4, > celldm(1)=7.3509958804, > celldm(3)=3.8560411311, > nbnd =16, > nat =2, > ntyp = 2, > ecutwfc = 185 , > ecutrho = 740, > / > &ELECTRONS > conv_thr = 1.D-8 , > electron_maxstep = 5000 > mixing_beta = 0.7, > / > &IONS > ion_dynamics= 'bfgs', > upscale = 100.d0, > > > / > &CELL > cell_dynamics = 'bfgs' , > cell_factor = 2 > / > ATOMIC_SPECIES > Zn 65.380 Zn.pbe-d-hgh.UPF > S 32.065 S.pbe-hgh.UPF > ATOMIC_POSITIONS (angstrom) > Zn 0.0 2.248 7.5 > S 1.9468251077 1.124 7.5 > K_POINTS {automatic} > 8 8 1 0 0 0 > > but when I set 'Z=7.5 ‘ and ' cell _dofree=2Dxy ‘, the structure of the > nano sheet fell apart and when I relax in 3 directions , Z direction is > decreased and would be bulk structure, so the nano sheet structure will > lose. > Of course it has already been done with gasp,win2k,.. . > > I will sincerely appreciate any comment that can help me proceed with my > calculations. > thank you. > with regards > khadije alvani > student of university of IRAN. > tel: +98 916 813 4896 <+98%20916%20813%204896> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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