[Wien] force minimization method change from PORT to NEWT

[shamik chakrabarti]

Dear wien2k users,

                           We have started force minimization of a material
by using PORT minimization method. After 1st SCF it was displayed that the
force is not converged. Although charge and energy were converged upto ~
0.005 in this 1st SCF. We then edit the case.inM file *to change PORT
minimization method in NEWT minimization method*. We use the command *min
-NI -j 'runsp_lapw -I -i 40 -fc 1.0 '* . We have used the -NI switch as we
want to start our calculation from the converged charge density as obtained
in 1st SCF (with PORT miniization method). Now my question is ::

(1) Should we start from the scratch (i.e not using -NI switch) when we
change the PORT to NEWT?

(2) If it happen that initially some structure say case_1.struct,
case_2.struct, case_3.struct are obtained through PORT method and then the
calculation get stopped due to not getting the convergence of
force,.....then should we use -NI switch if we change PORT to NEWT?

Any response will be very helpful for us. Thanks in advance.

with best regards,



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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