[Wien] AFM and case.inst file

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

My case.inst looks like (I created a supercell of K2UCl5 with two different
spins of U) 

 

U

Rn 3

5, 3,0.0  N

5, 3,3.0  N

6, 2,0.0  N

6, 2,1.0  N

7,-1,1.0  N

7,-1,1.0  N

U

Rn 3

5, 3,3.0  N

5, 3,0.0  N

6, 2,1.0  N

6, 2,0.0  N

7,-1,1.0  N

7,-1,1.0  N

K

Ar 1

4,-1,1.0  N

4,-1,0.0  N

K

Ar 1

4,-1,1.0  N

4,-1,0.0  N

K

Ar 1

4,-1,1.0  N

4,-1,0.0  N

K

Ar 1

4,-1,1.0  N

4,-1,0.0  N

 

Number of k-points is about 360. 

I went through the normal initialization process through w2web (spin
polarization) and also manually changed the case.inst file 

 

Command was runsp_lapw -cc 0.0001 -ec 0.0001 -in1ef -i 200 -p 

Everytime I run this, lapw1 -up crashes 

I checked the error files which does not give any specific information

Can anybody suggest what the problem is 

 

Suddhasattwa 

 

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