[Wien] ERROR Iin using LDA

夏宇阳 harriron at sjtu.edu.cn
Sat May 25 16:16:11 CEST 2024


Dear all,
I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7c1f5223960 in ???
#1  0x7c1f5222ac5 in ???
#2  0x7c1f4e4251f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x7c1f4fa1082 in ???
	at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
#4  0x58fced8efc47 in ???
#5  0x58fced88680e in ???
#6  0x7c1f4e29d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#7  0x7c1f4e29e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#8  0x58fced886834 in ???
#9  0xffffffffffffffff in ???
Segmentation fault (core dumped)
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k.

And Other options have no problem.

Is there anyone have the same problem? How can i solve it?

Looking forward to your reply.

Best wishes!

Yuyang.


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