Dear Chandrika, Your structure looks fine to me. To reduce the number of displayed bonds for Ti, reduce the chemical-connectivity factor or respective radii.
Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Fri, 2025-03-14 at 11:16 +0000, Ms. Chandrika K. via users wrote: > Thanks for reply and please find the vc-relax and scf input files > given below for reference. > &CONTROL > calculation = 'vc-relax' > prefix = 'BaTiO3' > outdir='/home/p_surekha/BT-ICSD/Outdir' > pseudo_dir='.' > nstep=300 > / > > &SYSTEM > ibrav=0 > nat=5, > ntyp=3, > ecutwfc=37 > ecutrho=575 > vdw_corr="Grimme-D2" > occupations="smearing" > degauss=0.005 > smearing="gaussian" > / > > &ELECTRONS > conv_thr=1e-6 > electron_maxstep = 100 > / > &IONS > / > &CELL > / > ATOMIC_SPECIES > Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF > Ti 47.900 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF > O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS (Angstrom) > Ba 0.0000 0.0000 0.0077 > Ti 1.9979 1.9979 2.0849 > O 1.9979 1.9979 3.9763 > O 0.0000 1.9979 1.9852 > O 1.9979 0.0000 1.9852 > > K_POINTS AUTOMATIC > 10 10 10 0 0 0 > > CELL_PARAMETERS (angstrom) > 3.9957780000 0.0000000000 0.0000000000 > 0.0000000000 3.9957780000 0.0000000000 > 0.0000000000 0.0000000000 4.0383120000 > > Please find the scf input file attached > > &CONTROL > calculation = 'scf' > prefix = 'BaTiO3' > outdir='/home/p_surekha/BT-ICSD/Outdir' > pseudo_dir='.' > / > &SYSTEM > ibrav=6 > celldm(1)=7.41 > celldm(3)=1.01 > nat=5, > ntyp=3, > ecutwfc=37 > ecutrho=575 > vdw_corr="Grimme-D2" > occupations="smearing" > degauss=0.005 > smearing="gaussian" > / > > &ELECTRONS > conv_thr=1e-6 > electron_maxstep = 100 > / > > ATOMIC_SPECIES > Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF > Ti 47.900 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF > O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS (angstrom) > Ba 0.0000000000 0.0000000000 0.0199890087 > Ti 1.9605044037 1.9605044037 2.0158280987 > O 1.9605044037 1.9605044037 3.9015088218 > O 0.0000000000 1.9605044037 1.9381529944 > O 1.9605044037 0.0000000000 1.9381529944 > > K_POINTS AUTOMATIC > 10 10 10 0 0 0 > From: Giovanni Cantele <[email protected]> > Sent: Friday, March 14, 2025 2:19 PM > To: Ms. Chandrika K. <[email protected]>; > Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Xcryden :Warning message "Huge number of > bonds " > > Hi, > can you share the file you're trying to visualize with XCrysDen. It > is likely a problem of your input geometry, > but I'm not sure about that. > Giovanni > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > > > Il giorno ven 14 mar 2025 alle ore 09:25 Ms. Chandrika K. via users > <[email protected]> ha scritto: > > Hi all, > > When visualising the supercell of tetragonal BaTiO₃ using Xcrysden, > > I am receiving a warning message stating "Huge number of bonds." I > > have cross-verified the lattice parameters, performed vc-relax, and > > used the optimised cell parameters and atomic coordinates, but the > > warning persists. > > Any guidance on this issue would be of great help. > > Regards > > Chandrika > > Research Scholar > > > > > > > > ___________________________________________________________________ > > ____________ > > The Quantum ESPRESSO Foundation stands in solidarity with all > > civilians worldwide who are victims of terrorism, military > > aggression, and indiscriminate warfare. > > ------------------------------------------------------------------- > > ------------- > > 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 Foundation stands in solidarity with all > civilians worldwide who are victims of terrorism, military > aggression, and indiscriminate warfare. > --------------------------------------------------------------------- > ----------- > 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 Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
