[Wien] overflowing of digits->Infinity

[Peter Blaha]

Try changing the line above to

             if (f1.gt.1.0d-14.and.f1.lt.0.99999999999999d0) then

Lyudmila Dobysheva schrieb:
> Dear WIEN-developers and users,
> 
> I have met a problem that didn't solved yet.
> A supercell elongated in z-direction (1x1x28) is calculated.
> All options are standard, except that I have increased artificially number 
> of k-points in z-direction from 1 to 2, in comparison with that in x and y
> directions (18).
> Many iterations had passed without a visible error or warning before it 
> crashed in mixer. Tracing showed that, in this very iteration, lapw2c ended 
> with failure: sum of eigenvalues and the entropy term -S/Kb were Infinity.
> BTW, program didn't notice this and passed to lcore and mixer. 
> I have printed the line from fermi5.f
>                entr = entr + weight(ik) * eint
>           write(6,*)  entr, weight(ik), eint
> and received a long output with a strange part
>   -1.93670711673765       2.469135802469136E-002 -1.320420497803917E-297
>   -1.93670711673765       2.469135802469136E-002 -7.516854266732475E-300
>   -1.93670711673765       2.469135802469136E-002 -7.199501998570229E-301
>   -1.93670711673765       2.469135802469136E-002 -2.063500120714139E-302
>   -1.93670711673765       2.469135802469136E-002 -1.571427680970791E-304
>  -Infinity                2.469135802469136E-002 -Infinity
>  -Infinity                2.469135802469136E-002 -3.326645961895504E-015
>  -Infinity                2.469135802469136E-002 -1.218043454795849E-014
>  -Infinity                2.469135802469136E-002 -2.946223610051650E-014
> 
> As you can see, in one point, an overflowing occured and value jumped into
> infinity.
> 
> I'll play with some options of calculation, but suspect that such error is
> occasional and unpredictable. Can anything more productive be done (on the 
> level of compilation, maybe)?
> 
> FORTRAN:
> Intel(R) Fortran Compiler for 32-bit applications, Version 8.1    Build
> 20041019Z Package ID: l_fc_pu_8.1.021
> Intel(R) Math Kernel Library 7.2.1 for Linux
> 
> For compilation of lapw2 I have used:
> FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> LDFLAGS = $(FOPT) -L/opt/mkl721/lib/32 -Vaxlib -static-libcxa -lpthread
> R_LIBS = -lmkl_lapack -lmkl_ia32 -lguide
> C_LIBS = $(R_LIBS)
> 
> Best regards,
>   Lyudmila Dobysheva 
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