[Wien] segfault in mixer

[Elias Assmann]

Hi List,

In a fairly large calculation (200 atoms) I am running I get a segfault
in mixer:

$ x mixer
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image               Routine            Line        Source
mixer               Unknown               Unknown  Unknown
mixer               Unknown               Unknown  Unknown
mixer               Unknown               Unknown  Unknown
mixer               Unknown               Unknown  Unknown
mixer               Unknown               Unknown  Unknown
libpthread.so.0     Unknown               Unknown  Unknown
mixer               setn_                      27  setn.f
mixer               MAIN__                   1232  mixer.F
mixer               Unknown               Unknown  Unknown
libc.so.6           Unknown               Unknown  Unknown
mixer               Unknown               Unknown  Unknown

Line 27 in setn.f is just

      FFT(1)=U0

the ‘FFT’ array corresponds to ‘cfft’ in mixer.F, and indeed

$ tail STO6LVO2_ovac.outputm
…
 Allocating CLM-arrays          678  MB
 Allocating nwav-arrays          57  MB
 Allocating cfft-array            0  MB

Any idea where this might come from?  I strongly suspect some error in
the input because another, similar, calculation is running without this
problem; but I have no idea what I might have changed to cause the error.

Here is my case.inm:

MSR1   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
9999  8         idum, HISTORY

The error keeps happening even after I removed case.broyd*.


	Elias


-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩

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