[Wien] ERROR Iin using LDA

[Gavin Abo]

I think I found the cause of the runtime gfortran compiled lapw0 error 
given in the previous post below.

In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) )

Also, on line 2651, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(1,1,1,1:9) )

One of the above two allocates CFFT_STR_GGA which should explain why 
there is no issue when its a GGA calculation.

However, where the error seems to be happening with LDA is on line 2655 
having:

CFFT_STR_GGA = ZEROC

The cause seems to be CFFT_STR_GGA being used without being allocated in 
the LDA case (or more broadly when its not a GGA case).  The  error goes 
away if the line 2655 is changed to:

IF(GGA_SWITCH .eqv. .TRUE.) CFFT_STR_GGA = ZEROC

Could another person confirm that as a solution or see a better fix for it?

Thanks,

Gavin
WIEN2k user

On 5/25/2024 8:16 AM, 夏宇阳 wrote:
> 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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