[Wien] ERROR Iin using LDA

[Peter Blaha]

Yes, I can confirm this fix.

(I could not reproduce the problem, because I already had applied this 
fix in my sources. This was done during the busy workshop,and I forgot 
to document it).

Thanks for the solution.

Peter Blaha

Am 28.05.2024 um 07:27 schrieb 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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