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[Kristopher Andersen <andersen@physics.ucdavis.edu>]

I'm getting a floating point excepting in rhohxc.f. It occurs on line
230. I've written out the first few entries of m_norm, and apparently
the problem is caused because m_norm=0.0 (?!). Any ideas on what's
going on here? It may be related to vector magnitzation, since I only
see the problem with nspden = 4. (Only a guess.)

Here's the standard bug report form. My input files are attached.

1) version: Reproducible with both 4.2.4 and 4.3.3.

2) machine: DEC Alpha (Tru64)

3) operation system: uname reports "OSF1 V5.1 2650 alpha"

4) fortran compiler: I compiled Abinit 4.2.4 with f95, but also saw
   the problem with the precompiled binaries available in
   compaq_ev67_seq_4.2.4.tar.gz and compaq_ev67_seq_4.3.3.tar.gz

5) description: All I see is the floating point exception. Maybe
   something more sinister is happening earlier on?

6) error message: Here's the last few lines of log file.

  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  60  60  60
         ecut(hartree)=      5.000   => boxcut(ratio)=   2.10286

  mkdenpos : WARNING -
   Density went < 0 at    164166 points
   and was set to  1.00E-14.  Lowest was  -0.66E-12.
   Likely due to too low boxcut or too low ecut for pseudopotential
   core charge.
   forrtl: error (75): floating point exception
   0: __FINI_00_remove_gp_range [0x3ff81a21488]
   1: __FINI_00_remove_gp_range [0x3ff81a2a4d0]
   2: __FINI_00_remove_gp_range [0x3ff800d5d10]
   3: rhohxc_ [rhohxc_cpp.f: 230, 0x1204c8ea8]
   4: setvtr_ [setvtr_cpp.f: 267, 0x12032ba10]
   5: scfcv_ [scfcv_cpp.f: 630, 0x1200fe1b4]
   6: gstate_ [gstate_cpp.f: 681, 0x1200b6cc0]
   7: driver_ [driver_cpp.f: 1172, 0x120079be4]
   8: abinit_ [abinis_cpp.f: 504, 0x12005e858]
   9: main [for_main.c: 203, 0x1200609dc]
  10: __start [0x120059828]

7) wait time: Errors occurs within a minute.

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics             mailto:andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 754-9764

Attachment: rhohxc_bug.tar.gz
Description: rhohxc_bug.tar.gz