[Wien] error in SCF calculation

[Paresh Chandra Rout]

Thank you very much for the reply.

I tried "cat *.error " and got Error in MIXER.

I had already checked by recompiling it as I found the same information
give by you in mail archive. But that did not work. Here I have mentioned
the path through which I have compiled my w2k code.

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FFTW_OPT:-DFFTW3
-I/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3
-L/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/lib
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lmkl_lapack95_lp64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
-I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64


It is not about the system that I have mentioned. Same problem I am facing
with other system also .
I accept all the necessary changes while running init_lapw instead of
ignoring them.
As I was facing the error frequently on a new system, then I went back to a
system where the calculations were successfully done before, but there also
I am facing the same error. This is very strange to me.

Kind Regards
Paresh




On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <laurence.marks at gmail.com>
wrote:

> Unfortunately it is not possible to work this out using what you sent.
> Please do
>
> 1) cat *.error
> If any of the files except mixer.error contain information, that means
> that the error occurred there. You will have to analyze what went wrong.
>
> 2) Recompile mixer with -traceback (for ifort) added. I recommend that you
> always use it. Then retry.
>
> N.B. I noticed that for BTFO you used -ec 0.0000001 -cc 0.00001. This
> level of convergence is not meaningful. In addition, you are using a low
> symmetry structure. Did you accept all the changes during init_lapw or
> ignore them? If you ignored them then you struct file may be wrong.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Sep 22, 2016 07:50, "Paresh Chandra Rout" <pareshchandra at iiserb.ac.in>
> wrote:
>
>> Dear w2k users and developers,
>>
>> I am facing an error as follows
>>
>> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>>
>> >   stop error
>>
>> I did not encounter this error before. All my calculation was running fine
>> with this version of wien2k . I tried to run single point calculation on
>> three
>> different system, but in all cases I am getting the same error as above
>> just after the scf cycle-3. I have attached my  case.dayfile for different
>> system. Any help to resolve this issue would be highly appreciated .
>>
>> Kind Regards,
>> Paresh Chandra Rout
>> Research Scholar
>> Indian institute of Science Education and Research Bhopal
>>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/b4897c6b/attachment.html>