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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