[Wien] Small clarification on x mini

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I have a small clarification to seek on inM file. I have two inequivalent
atoms with opposite spins (AFM arrangement) occupying

Atom 1: 0.25 0.25 0.375 

Atom 2: 0.25 0.25 0.875 

 

The space group is No. 129, so essentially it has total of 4 atoms. 

 

The inM generated is shown below 

PORT 0.50 0.35      # PORT/NEWT;  tolf, Initial Trust Radius

0.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess

0.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess

 

The command was 

min -j 'runsp_lapw -I -i 500 -fc 1.0 -p -cc 0.0001 -ec 0.0001'

 

It worked fine and the revised atomic positions are given by 

Atom 1: 0.25 0.25 0.38225499

Atom 2: 0.25 0.25 0.88225523 

The FGL's are given by 

:FGL001:   1.ATOM                 0.000000000     0.000000000
6.534500000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
6.534500000 to

tal forces

:FGL001:   1.ATOM                 0.000000000     0.000000000
2.116000000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
2.116000000 to

tal forces

:FGL001:   1.ATOM                 0.000000000     0.000000000
0.580000000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
0.581000000 to

tal forces

:FGL001:   1.ATOM                 0.000000000     0.000000000
0.580000000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
0.581000000 to

tal forces

:FGL001:   1.ATOM                 0.000000000     0.000000000
-0.811000000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
-0.810000000 to

tal forces

:FGL001:   1.ATOM                 0.000000000     0.000000000
-0.296000000 to

tal forces

:FGL002:   2.ATOM                 0.000000000     0.000000000
-0.297000000 to

tal forces

 

Now, adding the spin-orbit term in the runsp_lapw in a revised set of
calculation for getting a total energy, (lattice parameters are already
relaxed), do we need to check on the forces and relax the lattice parameters
again? 

 

 

Please suggest

Suddhasattwa 

 

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