[Wien] Seg Fault during Bandstructure Calculation

OK, so I also tried recompiling with O0 and it did not change anything: $ make clean rm -f reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o

[Wien] Seg Fault during Bandstructure Calculation

You should also add-Cto check for array boundaries. Otherwise if you want to trace it down: change unit 6 to 66 in spaghetti.def and runspaghetti spaghetti.def You should then see how far the program proceeds and find the approximate crash in the source code. Then put

[Wien] Seg Fault during Bandstructure Calculation

Update from my side: I already did some debugging and the crash happens for me in spag.f (line 128) when doing call doreallocate ( ngrp,4,NEVL,NKP) while reading-in the Kpoints from output1 and spaghetti enters these allocation steps because of the condition n_kpt.gt.nkp regards Georg

[Wien] Seg Fault during Bandstructure Calculation

So this is some information. In spag.f NKP is originally set to 1000. Thus you have more than 1000 k-points in case.klist_band for your spaghettis ? If this is true, increase NKP such that the doreallocate should not be called (and thus the error should not appear. Am 27.04.2012 08:15,

[Wien] Seg Fault during Bandstructure Calculation

Dear Prof. Blaha, On 27.04.2012 08:53, Peter Blaha wrote: So this is some information. In spag.f NKP is originally set to 1000. Thus you have more than 1000 k-points in case.klist_band for your spaghettis ? If this is true, increase NKP such that the doreallocate should not be called

[Wien] Seg Fault during Bandstructure Calculation

This is strange, as setting NKP smaller than the number of k-points does not give any problems in my tests. Only at the top of case.outputsp you get additional messages about reallocation. Anyway, all of you who have problems with spaghetti should test it and check if they have more than 1000

[Wien] Fw: lapwso.def crash

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[Wien] Seg Fault during Bandstructure Calculation

Thank you all very much! Yes, changing the value of NKP to something larger than 1000 has fixed the issue. I believe I selected 1000 points when making the k-mesh in XCrysDen, but ended up with 1002 points in the file. Problem solved!

[Wien] Error in WIEN2k 11 installation

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[Wien] [SPAM?] fwd:

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