Re: [Wien] ERROR Iin using LDA

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

Re: [Wien] ERROR Iin using LDA

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.

[Wien] ERROR Iin using LDA

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