[Wien] mixer erro (segmentation fault and ispin)

[Jack London]

Dear all 

I install Wien2k code (WIEN2k_04.6 (Release
21/06/2004)) not the latest version in supercomputer
(LInux cluster: redhat 9.0 and ifc8.0 ). Because I
have to compare the results on the new supercomputer
with old results on other machines. This version was
successfully installed. 

But when I run a small job (bulk Pd), "x mixer"
crashed  in the first iteration with the following
message. 

forrtl: severe (174): SIGSEGV, segmentation fault
occurred
Image              PC        Routine            Line  
     Source
Unknown            4013256E  Unknown              
Unknown  Unknown
Unknown            4013139C  Unknown              
Unknown  Unknown
mixer              0808A59D  Unknown              
Unknown  Unknown
mixer              080720CB  Unknown              
Unknown  Unknown
mixer              08071B92  Unknown              
Unknown  Unknown
mixer              0804AA84  Unknown              
Unknown  Unknown

Stack trace terminated abnormally.

And I also can find "  mixer       (12:34:05)  ispin
set to           1" in case.dayfile. 

I did the following methods to fix the problem. 

1). I downloaded the mixer package of the latest
Wien2k version and compiled it. Then calcualted the
bulk Pd. It finished the SCF in the 15th cycles, and
:DIS and :ENE converged at 0.0000507 and -10094.096399
Ry, respectively. The total energy in new machine is
about 0.6 meV difference with our old results in old
machine(same Wien2k version). And for the slab test,
the difference of total energy is becoming larger and
larger with increase layers in slab calculation. (all
parameters,case.in1, case.in2 and case.klist are the
same) 

2). I checked the Wien2k mail list and found some
disscussions about this problem. Based on suggestion
of Fred Nastos, I found the line
"FORCE(JATOM)=.false." in scfana.f and cancled it.
After recompiled MIXER, the porblem was really fixed
in bulk Pd calculation. But the SCF ONLY run 13 cycles
and :DIS was converged to 0.0000475. It is very
different with the 15 cycles in 1). And The total
energy -10094.096364 Ry is also different with 1). 

So, I also did the test in my old machine. We got the
same :DIS and :ENE (total energy is -10094.096446 Ry)
with and without that line in scfana.f of the old
Wienk version. After installed the Mixer package of
the latest version, :DIS is converged at the 18th
iteration and total energy is -10094.096456 Ry. 

In order to compare each other clearly, I attach a
file in doc for Windows and other file for linux. 

3), based on L.D. Marks suggestion, "use -traceback in
your compile lines options", but it didn't work. 

forrtl: severe (174): SIGSEGV, segmentation fault
occurred
Image              PC        Routine            Line  
     Source
Unknown            4013256E  Unknown              
Unknown  Unknown
Unknown            4013139C  Unknown              
Unknown  Unknown
mixer              08089D8D  Unknown              
Unknown  Unknown
mixer              080718BB  Unknown              
Unknown  Unknown
mixer              08071382  Unknown              
Unknown  Unknown
mixer              0804AA2F  errclr_                  
 63  errclr.f
mixer              08054F69  Unknown              
Unknown  Unknown
mixer              08049E68  Unknown              
Unknown  Unknown
Unknown            400D3A67  Unknown              
Unknown  Unknown
mixer              08049D21  Unknown              
Unknown  Unknown

How to fix the beginning error in MIXER? and Why I get
the different total on two kinds of linux cluster? 

Thanks in advance!

Best regards

Zhang


		
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