Dear Sayandeep, What this message means is that phonons with DFT-D3 correction is not implemented in QE. I do not know whether this has been implemented in the latest version. May be the developers can comment. If it is not implemented, you cannot compute the phonons with DFPT.
However, you can use the finite displacement/frozen phonon method to compute the phonons. Hope this helps. With regards, Prasenjit IISER Pune From: "Sayandeep GHOSH" <[email protected]> To: "users" <[email protected]> Sent: Tuesday, August 13, 2024 8:12:32 PM Subject: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Hello all, Currently I was trying to calculate the phonon for kagome materials. Hence, I have to consider the DFT-D3 correction. >From what I've gathered from the d3hess.x documentation, the process to >include dispersion effects on vibrational frequencies should be as follows: 1. Perform a relaxation or SCF calculation. 2. Run d3hess.x. 3. Run ph.x. However, I was getting the following error in the second step. The error message is as follows: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 12 from pbcgdisp : error # 1 Atom displacement not implemented with the threebody term %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I incorporated the changes which was discussed in the following [ https://www.mail-archive.com/[email protected]/msg44417.html | Re: [QE-users] Phonon calculation with DFT-D3 correction (mail-archive.com) ] Please find the input for scf calculation (scf.in) &CONTROL calculation = 'scf', restart_mode = 'from_scratch' prefix = 'CVS', outdir = './output', verbosity = 'high' tstress = .true. tprnfor = .true. etot_conv_thr = 1.0D-12 forc_conv_thr = 1.0D-7 / &SYSTEM ibrav = 4 celldm(1) = 10.636266035055442 celldm(3) = 1.66503783444 nat = 9 ntyp = 3 ecutwfc = 37 ecutrho = 148 occupations = 'smearing', smearing = 'gaussian', degauss = 0.0015, vdw_corr = 'grimme-d3', dftd3_threebody = .false. / &ELECTRONS electron_maxstep = 200 conv_thr = 1.D-6 / ATOMIC_SPECIES ATOMIC_POSITIONS (crystal) Cs -0.0000000000 0.0000000000 0.5000000000 V 0.5000000000 0.0000000000 -0.0000000000 V -0.0000000000 0.5000000000 0.0000000000 V 0.5000000000 0.5000000000 0.0000000000 Sb 0.6666666870 0.3333333430 0.7485578106 Sb 0.3333333130 0.6666666270 0.2514421894 Sb 0.3333333130 0.6666666270 0.7485578106 Sb 0.6666666870 0.3333333430 0.2514421894 Sb -0.0000000000 0.0000000000 0.0000000000 K_POINTS automatic 9 9 4 0 0 0 ###################################################### And the input file for d3hess.x (d3hess.in) &INPUT prefix = 'CVS', outdir = './output', filhess = 'CVS.hess', step = 1.0d-3 / ########################################################### Could anyone help me figure out this error? Thanks in advance. Regards, Sayandeep Ghosh Laboratory for Chemistry of Novel Materials, Materials Research Institute, Université de Mons - UMONS Place du Parc, 20, B-7000 MONS (Belgium) _______________________________________________ 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
