Hello QE users,I have an interface between semiconductor and semi-metallic. The
system along z-direction is 30 A in length, I need to apply a saw-like electric
field along that direction. So the z-direction enlarged by extra 15 A as vacuum
and I added 2Dxy to fix the whole system along the z-direction. I noticed atoms
are moving apart along the z-direction which will end up with wrong bond
length, I think something wrong is going there.
What do you suggest?
see my input:&control calculation = 'vc-relax' restart_mode = 'restart'
pseudo_dir = './' outdir = './' prefix = 'interface'
nstep = 100 ,
/ &system ibrav=0 celldm(1)=7.540006694 nat=40 ntyp=7 ecutwfc
= 30 , ecutrho=300 occupations='smearing' degauss=0.02 nspin=2
starting_magnetization(3) = 1 lda_plus_u = .true. Hubbard_U(3)= 2
Hubbard_J0(3)=0.7
/ &electrons mixing_beta=0.3,
electron_maxstep=500/&IONS
/&CELLcell_dofree=2Dxy
/
ATOMIC_SPECIES Sr 87.62 Sr.pbe-nsp-van.UPF La 138.90547
La.pbe-nsp-van.UPF Mn 54.938050 Mn.pbe-sp-van.UPF O 15.999400
O.pbe-n-rrkjus_psl.0.1.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF Pb 207.2
Pb.pbe-dn-rrkjus_psl.0.2.2.UPF Zr 91.224
Zr.pbe-nsp-van.UPFATOMIC_POSITIONS (alat)Sr -0.004286582 -0.004286582
0.035485489Mn 0.469832598 0.469832598 0.500200985O 0.468718134
0.468718134 0.057137164O 0.470466092 -0.002158378 0.540978401O
-0.002158378 0.470466092 0.540978401La -0.002379194 -0.002379194
0.954657048Mn 0.470294487 0.470294487 1.429859548O 0.470511082
0.470511082 0.968221597O 0.470759352 -0.001863403 1.435355937O
-0.001863403 0.470759352 1.435355937La -0.002468250 -0.002468250
1.896245497Mn 0.469593986 0.469593986 2.358835338O 0.469937641
0.469937641 1.891788856O 0.470392988 -0.002367132 2.328749493O
-0.002367132 0.470392988 2.328749493Pb -0.005746777 -0.005746777
2.810974333...........
K_POINTS {automatic} 6 6 1 0 0 0
CELL_PARAMETERS alat 0.944618208 -0.000071177 -0.000242520 -0.000071177
0.944618208 -0.000242520 -0.002160529 -0.002160529 11.613149660
Best!JaretASU_______________________________________________
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