Dear Mutlu,
There are no degrees of freedom to relax, the system has such high a
symmetry (P4/mm'm'?) that by that symmetry all the forces are zero. You
have to break the symmetry by shifting the atoms if you want non-zero
forces. If you want to relax the lattice vectors, please use
calculation = 'vc-relax'
Why do you assume that the forces should be non-zero?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Wed, 2 Apr 2014, Mutlu COLAKOGULLARI 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
> ______________________________________________________________________
>
>
