[Wien] overflowing of digits->Infinity

Lyudmila Dobysheva lyu at otf.pti.udm.ru
Tue Dec 19 13:34:05 CET 2006


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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