[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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