[Pw_forum] About Zero Forces.

[Mutlu COLAKOGULLARI]

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
______________________________________________________________________
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