[QE-users] Naive questions about input files 2D perovskite phonon calculation

[ludwigboltzmann.sc10 at nycu.edu.tw]

Dear users:
I am going to calculate do phonon calculation and Raman spectra calculation of 2D perovskite (only at Gamma point), 
My procedure is like this: doint: vc-relax & scf→phonon calculation→dynmat
1.Should I put assume_isolated='2D' in my vc-relax & scf input?Ref: q-e/PHonon/examples/example17/reference
Cause I'm not quite sure what is it mean here. The extension of DFPT to two dimensional crystals, in "particular gated two-dimensional heterostructure", 

Ref: https://www.quantum-espresso.org/wp-content/uploads/2022/03/ph_user_guide.pdf

Below is my vc-relax input example.
&control    calculation = 'vc-relax'    restart_mode='from_scratch'    prefix ='2D_perovskite'                              !test100tri    pseudo_dir = " pseudo_dir"    outdir=" outdir"/&system    ibrav=14,                   !triclinic  celldm(1)=16.13770350000000,celldm(2)=0.99156550541343,celldm(3)=1.87963300392941,celldm(4)=-1.94983007225937e-03,celldm(5)=0.13312393987385,celldm(6)=5.68819706737211e-04    nat=94, ntyp=5,    ecutwfc=150    ecutrho=600    vdw_corr=grimme-d2/&electrons    conv_thr=1e-14/ATOMIC_SPECIESSn    118.71000  Sn_ONCV_PBE-1.2.upfH       1.00784  H_ONCV_PBE-1.2.upfC      12.011    C_ONCV_PBE-1.2.upfI     126.90447  I_ONCV_PBE-1.2.upfN      14.0067   N_ONCV_PBE-1.2.upfATOMIC_POSITIONS (crystal)I             0.8103731347        0.6896489973        0.4992596099I             0.1896268653        0.3103510028        0.5007403901...
K_POINTS (automatic)  5 5 1 1 1 1


Sincerely,
National Yang Ming Chiao Tung University
HY Lu

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