Dear Hy Lu, It seems to me that your procedure and inputs (at least for pw.x) are correct.
If I am not mistaken, the correction will work along the z direction, so make sure that you have your vacuum direction correctly aligned. Then, just note that the (non-resonant) Raman intensities can be obtained only using LDA and norm conserving pseudo in ph.x. An alternative way in this case could be finite differences. A possible package you can use for this case is the one I developed (search for aiida-vibroscopy). There are also others, but since you cell seems rather big, it seems that could be convenient to use finite field (as I use in the code), instead of finite dielectric tensors. If you are interested in the resonant case, there is a new package for that, called QERaman. I believe it works also for PBE, but only norm-conserving pseudo (not super sure, but it won’t be a problem for you anyways). HTH, Lorenzo Inviato da iPhone > Il giorno 16 ott 2023, alle ore 10:25, [email protected] ha > scritto: > > > 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_SPECIES > Sn 118.71000 Sn_ONCV_PBE-1.2.upf > H 1.00784 H_ONCV_PBE-1.2.upf > C 12.011 C_ONCV_PBE-1.2.upf > I 126.90447 I_ONCV_PBE-1.2.upf > N 14.0067 N_ONCV_PBE-1.2.upf > ATOMIC_POSITIONS (crystal) > I 0.8103731347 0.6896489973 0.4992596099 > I 0.1896268653 0.3103510028 0.5007403901 > ... > > K_POINTS (automatic) > 5 5 1 1 1 1 > > > > Sincerely, > > National Yang Ming Chiao Tung University > HY Lu > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
