Hello People,
I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) structural type. The relaxation is always finisihing after 1 scf cycle and 0 bfgs step. The forces are always zero. I mean the system is not relaxing. I googled the problem and I tried something in input, nevertheless I failed for every try. What am I doing something wrong? Do you have any suggestion or comment or web page?? I am using svn version with latest updates. Here is my input file:? ?&control ? ? calculation ? = 'relax', ? ? restart_mode ?= 'from_scratch', ? ? pseudo_dir ? ?= '/home/mutlusan/Desktop/CoPt/pseudos', ? ? outdir ? ? ? ?= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', ? ? prefix ? ? ? ?= 'CoPt', ? ? tprnfor ? ? ? = .true. ? ? tstress ? ? ? = .true. ? ? ?wf_collect ? ?= .true. ! ? ?etot_conv_thr = 1.0D-12, ! ? ?forc_conv_thr = 1.0D-11 , ? ? ? ? ? ? nstep = 300 ?, ? ? ? ? ? ?disk_io = 'low' ?/ ?&system ? ? ? ? ? ?ibrav = 6, ? ? ?celldm(1)= 7.182849031 !a=3.801 A ? ? ?celldm(3)= 0.979479084 ?!c=3.723 A? ? ? ? ? ? ? ntyp = 2, ? ? ? ? ? ? ? nat = 4, ? ? ? ? ? ecutwfc = 85, ? ? ? ? ? ecutrho = 850, ? ? ? occupations = 'smearing' ? ? ? ? ?smearing = 'mv' ? ? ? ? ? degauss = 0.01 ?nspin=2 ?starting_magnetization(1)=0.5 ?/ ?&electrons ? ? conv_thr ? ? ? ? = 1.0d-8, ? ? diagonalization ?= 'david' ? ? diago_david_ndim = 8 ? ? mixing_mode ? ? ?= 'plain' ? ? mixing_beta ? ? ?= 0.7 ? ? mixing_ndim ? ? ? = 8 ?/ ?&ions ! ? upscale=100, ? ion_dynamics ? ? ?= "bfgs", ? ? ? ? ? bfgs_ndim = 8 / !CELL_PARAMETERS? ! ?7.182849031 ? 0.000000 ? 0.000000 ?? ! ?0.000000 ? 7.182849031 ? 0.000000 ?? ! ?0.000000 ? 0.000000 ? 7.0355450393? ATOMIC_SPECIES ? Co ? ?58.9332 ?Co.pbe-sp-van.UPF? ? Pt ? 195.0800 ?Pt.pbe-n-van.UPF ATOMIC_POSITIONS (crystal) Co ? ? ? ? 0.00000 ? ? ? ?0.00000 ? ? ? ?0.00000 Co ? ? ? ? 0.50000 ? ? ? ?0.50000 ? ? ? ?0.00000 Pt ? ? ? ? 0.50000 ? ? ? ?0.00000 ? ? ? ?0.50000 Pt ? ? ? ? 0.00000 ? ? ? ?0.50000 ? ? ? ?0.50000 ? K_POINTS automatic 8 8 8 1 1 1 I have attached the output file.? with my best wishes, ? ? ?Mutlu.? ______________________________________________________________________ Mutlu COLAKOGULLARI Phone ? ? : +90 (284) 235 1179 (ext: 1207) Address ?: ?Trakya University ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo.gl/DNXfNC ______________________________________________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/48f94b5a/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: CoPt_tP4.out Type: application/octet-stream Size: 55994 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140402/48f94b5a/attachment.obj
