[Wien] error in 2X2X2 supercel MgO following guide

[Peter Blaha]

Most likely, you distorted case.struct.

This file is POSITION sensitive, i.e. when you change Mg to  Mg1, you 
MUST NOT use insertion mode, but replace.

Am 02.05.2024 um 14:21 schrieb 夏宇阳:
> Dear all,
> When i follow the latest guide to make a supercell for MgO, an error came out.
> i mark the first Mg as Mg1.And then i face an error when i do x nn.
>
> Fortran runtime error: Bad value during integer read
>
> Error termination. Backtrace:
> #0  0xb3c5d623960 in ???
> #1  0xb3c5d6244d9 in ???
> #2  0xb3c5d62510f in ???
> #3  0xb3c5d8753a7 in ???
> #4  0xb3c5d879ae5 in ???
> #5  0xb3c5d87ae55 in ???
> #6  0x583a57ce8bad in ???
> #7  0x583a57ce726e in ???
> #8  0xb3c5d229d8f in __libc_start_call_main
> 	at ../sysdeps/nptl/libc_start_call_main.h:58
> #9  0xb3c5d229e3f in __libc_start_main_impl
> 	at ../csu/libc-start.c:392
> #10  0x583a57ce7294 in ???
> #11  0xffffffffffffffff in ???
>
> Also, i cant use xcrysden to view the struct and setrmt for it.
>
> How can i fix it?
>
> Looking forward to your reply.
>
> With regards!
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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