I have specify NSW = 120 steps, EDIFF = 1E-05 (tried -03 to 07) and EDIFFG = -0.01 ( tried to -.001). but after 12 step the calculation is stopped, Anybody knows where is the problem?
Here is my INCAR
Pd_cluster:
Startparameter for this run:
NWRITE = 2
ISTART = 0
ICHARG = 2
PREC = medium ! standard precision
Electronic Relaxation:
ENCUT = 400 ! cutoff should be set manually
EDIFF = 1E-05
LWAVE = .FALSE.
LCHARGE = .TRUE.
LREAL = F ! projection done in real space
Ionic Relaxation:
IBRION = 2
ISIF = 3
NSW = 120
EDIFFG = -0.01
ISYM = 2
POTIM = 0.4
Parallelization flags
NPAR = 1
LPLANE = .TRUE.
DOS Related values:
ISMEAR = 0 ; SIGMA = 0.1 ! O for GS,-5 for Tetra +Blochl& broadening in eV
11 F= -.10848101E+02 E0= -.10848101E+02 d E =-.730647E+01
curvature: -0.16 expect dE=-0.409E-05 dE for cont linesearch -0.409E-05
ZBRENT: interpolating
opt : 12.8946 next Energy= -10.848105 (dE=-0.731E+01)
bond charge predicted
12 F= -.10848106E+02 E0= -.10848106E+02 d E =-.730648E+01
curvature: -0.14 expect dE=-0.865E-06 dE for cont linesearch -0.865E-06
trial: gam= 0.00000 g(F)= 0.153E-62 g(S)= 0.617E-05 ort =-0.991E-03 (trialstep = 0.338E+01)
search vector abs. value= 0.617E-05
reached required accuracy - stopping structural energy minimisation
Relaxing problem for Pd cluster (2atoms)
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Relaxing problem for Pd cluster (2atoms)
Last edited by s9811016 on Wed Aug 24, 2011 1:51 pm, edited 1 time in total.
Faruq
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Relaxing problem for Pd cluster (2atoms)
1) NEVER use ISIF 3 if you do a small cluster in a large unit cell.
2) check for the remaining forces in OUTCAR, if the convergence limit is reached, vasp stops.
2) check for the remaining forces in OUTCAR, if the convergence limit is reached, vasp stops.
Last edited by admin on Wed Aug 31, 2011 4:29 pm, edited 1 time in total.