[Wien] Initso_lapw problem on a supercell

[Gavin Abo]

Before that happens with case2.struct, did you see a negative position 
in rstruc error during symmetso?

Not sure if it helps or not, but does the error still happen when gamma 
in case2.struct is fudged a little to 120.1 [1]?

[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html


On 8/29/2019 2:55 PM, Huseyin Ucar wrote:
>
> 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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