[Wien] Initso_lapw problem on a supercell

[Huseyin Ucar]

Dear WIEN2k Developers,

I am using WIEN2k 18.1 to run a SO calculation and get the MAE and magnetic moments of impurity doped 1*2*2 supercells of (LaxCe1-x)Co5. In one calculation, I have 25% Ce in LaCo5 doped at the (0,0,0.5) site. This struct file named as case1.struct initializes just fine after the initso_lapw magnetized along the 100 direction i.e. spin-orbit ready to run.

However, in the other calculation, I have 25% La doped at the same site (0,0,0.5) in CeCo5. This struct file is case2.struct and it gives the error below when I want to run the kgen after initso_lapw. Clearly there is an issue with the case2.struct file but I cannot figure out what. After all, it is very similar to case1.struct. What happens is when I do say “yes” to “do you want to use the new structure in your calculations” it obliterates the case2.struct file so there is nothing to read as you see below. One thing I was able to notice was that the atom at the (0, 0.5,0.5) site in case2.struct is not coordinated fully as it does in case1.struct file.

As for the lattice parameters, I am basically approximating based on the lattice parameters of LaCo5 and CeCo5 depending on their percentage.

I am also attaching the case1.in1 and case2.in1 files which are the same in both, and below are some more details that could help:

XC : LSDA
k=512
RKmax=9
Gmax=14

Error message:
---->Please enter Number of k-points in full BZ (default: 512):
forrtl: severe (24): end-of-file during read, unit 20, file /home/faculty/hucar/WIEN2k/37-LaCeCo5_opt_ctoa_75p_Ce/37-LaCeCo5_opt_ctoa_75p_Ce100/37-LaCeCo5_opt_ctoa_75p_Ce100.struct
Image              PC                Routine            Line        Source
kgen               0000000000458D5B  Unknown               Unknown  Unknown
kgen               000000000041E9B2  Unknown               Unknown  Unknown
kgen               0000000000404379  MAIN__                    169  main.f
kgen               0000000000403F22  Unknown               Unknown  Unknown
libc-2.17.so       00002B1629338495  __libc_start_main     Unknown  Unknown
kgen               0000000000403E29  Unknown               Unknown  Unknown
>>>
Stop error

Any help is appreciated.

Best,
Huseyin

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