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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