I think the forces are zero because of symmetry in the bulk. You should try vc-relax.
On Wed, Apr 2, 2014 at 3:08 PM, Mutlu COLAKOGULLARI <mutlusan at yahoo.com>wrote: > 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 > ______________________________________________________________________ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/c11b3fc5/attachment.html
