hello If you do 'cat -A' of your input, that's what you probably will get for the positions
ATOMIC_POSITIONS (Angstrom)$ BaM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B0.0000 0.0000 0.0077$ TiM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 1.9979 2.0849$ OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 1.9979 3.9763$ OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B0.0000 1.9979 1.9852$ OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 0.0000 1.9852$ To clean it up do awk '{print$0}' prova > prova_clean and retry hope this helps Pietro ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Ms. Chandrika K. via users <users@lists.quantum-espresso.org> Sent: Friday, March 14, 2025 12:16 To: Giovanni Cantele <giovanni.cant...@spin.cnr.it>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Xcryden :Warning message "Huge number of bonds " 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 <giovanni.cant...@spin.cnr.it> Sent: Friday, March 14, 2025 2:19 PM To: Ms. Chandrika K. <bl.en.r4ece21...@bl.students.amrita.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> 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: giovanni.cant...@spin.cnr.it<mailto:giovanni.cant...@spin.cnr.it> 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 <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users