[Pw_forum] About Zero Forces

Mutlu COLAKOGULLARI mutlusan at yahoo.com
Wed Apr 2 12:03:26 CEST 2014



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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