I may be missing something, but when I opened your structure with the XCrysden there were many warning messages, including many messages of atoms overlapped. I don't have Jmole to re-check, but it seems to me that your structure is too much compressed.
Fabio Negreiros Ribeiro Laboratorio de Fisica de Superficies da Universidade Federal de Minas Gerais, Brasil -----Original Message----- From: Payam Norouzzadeh <[email protected]> To: pw_forum at pwscf.org Sent: Wed, Jun 16, 2010 5:29 pm Subject: [Pw_forum] overlap of atoms Hello Espresso users I have checked the structure I want to relax it by Xcrysden and Jmole and there was no overlap between atoms but Espresso leave an error message like : overlap between atoms 1 and 5, 2 and 6 ,.... Could someone please have a look to my input file and let me know how can I fix it? Best regards,Payam Norouzzadeh &CONTROL title = Ba , calculation = 'relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/lustre/work/pnorouzz/espresso/Ba/relax' , wfcdir = '/lustre/work/pnorouzz/espresso/Ba/relax' , pseudo_dir = '/lustre/work/pnorouzz/espresso/Ba/relax' , dt = 20 , / &SYSTEM ibrav = 3, celldm(1) = 11.6, nat = 54, ntyp = 3, ecutwfc = 50 , ecutrho = 500 , / &ELECTRONS conv_thr = 1.D-8 , mixing_beta = 0.5D0 , / &IONS ion_dynamics = 'damp' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , upscale = 100 , / ATOMIC_SPECIES Ba 137.327 Ba.pw91-nsp-van.UPF Sn 118.710 Sn.pw91-n-van.UPF Ga 71.0843639 Ga.pw91-n-van.UPF ATOMIC_POSITIONS Ba 0.186 0.186 0.186 Ba 0.814 0.814 0.186 Ba 0.814 0.186 0.814 Ba 0.186 0.814 0.814 Ba 0.686 0.686 0.686 Ba 0.314 0.314 0.686 Ba 0.314 0.686 0.314 Ba 0.686 0.314 0.314 Sn 0 0 0 Sn 0.5 0.5 0.5 Sn 0.6348 0.6348 0.3652 Sn 0.3652 0.6348 0.6348 Sn 0.1348 0.1348 0.8652 Sn 0.8652 0.1348 0.1348 Sn 0.41596 0.41596 0.1441 Sn 0.58404 0.58404 0.1441 Sn 0.58404 0.41596 0.8559 Sn 0.41596 0.58404 0.8559 Sn 0.1441 0.41596 0.41596 Sn 0.8559 0.41596 0.58404 Sn 0.41596 0.1441 0.41596 Sn 0.58404 0.1441 0.58404 Sn 0.91596 0.91596 0.6441 Sn 0.08404 0.08404 0.6441 Sn 0.08404 0.91596 0.3559 Sn 0.91596 0.08404 0.3559 Sn 0.6441 0.91596 0.91596 Sn 0.3559 0.91596 0.08404 Sn 0.91596 0.6441 0.91596 Sn 0.08404 0.6441 0.08404 Sn 0.91596 0.3559 0.08404 Sn 0.08404 0.3559 0.91596 Sn 0 0.25 0.5 Sn 0 0.75 0.5 Sn 0.5 0 0.25 Sn 0.5 0 0.75 Sn 0 0.5 0.25 Sn 0 0.5 0.75 Ga 0.3652 0.3652 0.3652 Ga 0.6348 0.3652 0.6348 Ga 0.8652 0.8652 0.8652 Ga 0.1348 0.8652 0.1348 Ga 0.1441 0.58404 0.58404 Ga 0.8559 0.58404 0.41596 Ga 0.41596 0.8559 0.58404 Ga 0.58404 0.8559 0.41596 Ga 0.6441 0.08404 0.08404 Ga 0.3559 0.08404 0.91596 Ga 0.25 0.5 0 Ga 0.75 0.5 0 Ga 0.5 0.25 0 Ga 0.5 0.75 0 Ga 0.25 0 0.5 Ga 0.75 0 0.5 K_POINTS automatic 4 4 4 0 0 0 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100616/663fd49a/attachment-0001.htm
