Dear,
I have tried to thin film calculation. What is the difference from bulk calculation.
The vacuum added in the z-direction is enough in all calculation (scf, vc-relax and band)
Many thanks
I admittedly do not understand what your question is. I assume you want to calculate the properties of a slab or 2D material. With respect to the bulk, you might want to add the ‘assume_isolated =2D’ and then have a mesh in the Brillouin Zone that has only one point in the z direction. You need to still have a reasonable amount of vacuum in the z direction, something about 15 A or more.
But can you try to be more specific?
The difference is in how you define the crystal in the input files. For a thin film, you must have a vacuum in the z-direction, assume_isolated =2D in the &SYSTEM block, and have the k-mesh in the plane, as Roberto D'Agosta explained.
In the vc-relax calculation, set cell_dofree='2Dxy' in the &CELL block so it doesn't collapse your vacuum. I hope this helps.
Roberto D'Agosta and Sylvester Makumi many thanks again for your reply. Yes i have tried to calculation slab materials in perovskite structure with cubic phase. And ı add the vacuum in the z-direction (celldm(3)) Also i add the assume_isolated=2D as your suggestion. I mean that scf file seems be ok. I attached scf file as a following.
&CONTROL
calculation = "scf"
forc_conv_thr = 1.00000e-03
prefix ="CsYbBr3_scf_cal"
verbosity ="high"
restart_mode = "from_scratch"
outdir = './outdir'
pseudo_dir = "C:/Users/LENOVO/Desktop/QE/deneme/CsYbBr3"
/
&SYSTEM
celldm(1) = 11.432
celldm(3) = 22.864
degauss = 0.01
ecutrho = 550.0
ecutwfc = 55.0
ibrav = 1
nat = 40
ntyp = 3
occupations = "smearing"
smearing = "mp"
assume_isolated ="2D"
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
10 10 10 0 0 0
ATOMIC_SPECIES
Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
Yb 173.04 Yb.pbe-spn-kjpaw_psl.1.0.0.UPF
Br 79.904 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Cs 0.000000000 0.000000000 0.750000000
Cs 0.000000000 0.000000000 0.250000000
Cs 0.000000000 0.500000000 0.750000000
Cs 0.000000000 0.500000000 0.250000000
Cs 0.500000000 0.000000000 0.750000000
Cs 0.500000000 0.000000000 0.250000000
Cs 0.500000000 0.500000000 0.750000000
Cs 0.500000000 0.500000000 0.250000000
Yb 0.250000000 0.250000000 0.000000000
Yb 0.250000000 0.250000000 0.500000000
Yb 0.250000000 0.750000000 0.000000000
Yb 0.250000000 0.750000000 0.500000000
Yb 0.750000000 0.250000000 0.000000000
Yb 0.750000000 0.250000000 0.500000000
Yb 0.750000000 0.750000000 0.000000000
Yb 0.750000000 0.750000000 0.500000000
Br 0.000000000 0.250000000 0.000000000
Br 0.000000000 0.250000000 0.500000000
Br 0.000000000 0.750000000 0.000000000
Br 0.000000000 0.750000000 0.500000000
Br 0.500000000 0.250000000 0.000000000
Br 0.500000000 0.250000000 0.500000000
Br 0.500000000 0.750000000 0.000000000
Br 0.500000000 0.750000000 0.500000000
Br 0.250000000 0.250000000 0.750000000
Br 0.250000000 0.250000000 0.250000000
Br 0.250000000 0.750000000 0.750000000
Br 0.250000000 0.750000000 0.250000000
Br 0.750000000 0.250000000 0.750000000
Br 0.750000000 0.250000000 0.250000000
Br 0.750000000 0.750000000 0.750000000
Br 0.750000000 0.750000000 0.250000000
Br 0.250000000 0.000000000 0.000000000
Br 0.250000000 0.000000000 0.500000000
Br 0.250000000 0.500000000 0.000000000
Br 0.250000000 0.500000000 0.500000000
Br 0.750000000 0.000000000 0.000000000
Br 0.750000000 0.000000000 0.500000000
Br 0.750000000 0.500000000 0.000000000
Br 0.750000000 0.500000000 0.500000000
Roberto D'Agosta many thanks i added k points mesh with 10 10 1 as your suggestion (have a mesh in the Brillouin Zone that has only one point in the z direction)
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