[Wien] lapwso error

[Peter Blaha]

Hard to guess what went wrong. Most likely an error in case.in1 or 
case.inso, when editing these files .....

case.in1:  Emax determines the number of eigenfuctions which will be 
calculated for eigenvalues up to EF+Emax.
These eigenfuctions are the basis for the SO calculations in lapwso, 
thus one needs more of these unoccupied states to have a good basis set 
and by default init_so will set it to 5 Ry.

case.inso:  Emax determines the number of states calculated in lapwso. 
Usually, this number can be kept at the default, since during a scf 
cycle we are interested only in the occupied states. Only in case of a 
DOS of unoccupied states at large energies above EF (or a "optics" 
calculation), this number needs to be increased. Of course, if EMAX in 
case.in1 was small, increasing EMAX in case.in1 will NOT help ....



Am 11.07.2022 um 18:11 schrieb 魏诗如:
> Dear Wien2k users/team:
> 
> I am running wien2k_21.1 on my linux system(CentOS 7.5.1804), compiling wien2k with these setting:
> fortran:ifort
> c:icc
> parallel:mpiifort
> fftw-3.3.10
> elpa_2021.11.001
> 
> I have some question about SO calculation(run_lapw -so)
> 
> First, I perfromed a SR calculation and everything seemed correct. Then running init_so_lapw as default: SO for all elements, EMAX: 5.0Ryd, RLO: NONE, and non-spinpolarized.
> When run_lapw -so,a error occurred in lapwso:
> 
>   LAPW0 END
>   LAPW1 END
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> lapwso             000000000046B50A  Unknown               Unknown  Unknown
> libpthread-2.17.s  00002B2A7B4FE5E0  Unknown               Unknown  Unknown
> libiomp5.so        00002B2A7BD50E4B  Unknown               Unknown  Unknown
> libiomp5.so        00002B2A7BD50B99  Unknown               Unknown  Unknown
> libiomp5.so        00002B2A7BD526A9  Unknown               Unknown  Unknown
> libiomp5.so        00002B2A7BD53D38  Unknown               Unknown  Unknown
> libiomp5.so        00002B2A7BD4A476  Unknown               Unknown  Unknown
> lapwso             000000000049BF3D  Unknown               Unknown  Unknown
> lapwso             000000000044A64C  kptout_                   192  kptout.F
> lapwso             000000000042CEA8  MAIN__                    614  lapwso.F
> lapwso             00000000004067A2  Unknown               Unknown  Unknown
> libc-2.17.so       00002B2A847F6C05  __libc_start_main     Unknown  Unknown
> lapwso             00000000004066A9  Unknown               Unknown  Unknown
> 
> I searched the wien2k-mailinglist but it did not solve this problem.
> However, I found a bigger EMAX in case.in1 can help solve this problem well, and "RLO:ALL" sometime worked, too.
> 
> I wonder whether small EMAX will cause this error if compiling correctly, and what is the difference between EMAX in case.in1 and EMAX in case.inso.
> 
> Thank you very much.
> 
> 
> 
> 
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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