[Wien] error in SCF calculation

Thu Sep 22 15:43:48 CEST 2016

Two things:

a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct)

b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may
be too large for the mailing list).

c) In SRC_mixer, do
cp mixer.F mixer.F_hold
then edit mixer.F and put an "!" at the beginning of the line with W2kinit,
i.e. change it to

!     CALL W2kinit

Then just recompile mixer and run again. There may be more information in
the output.

On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:

> 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
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=5YWz8K8zEqjj6njwz13x9P7bFxI63AgqzdAc-B1fiS0&e=>
>> 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
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=jDxClKAuDOZJ3G3TLDoYBq4gvrbMC9BGMX-AslN_udQ&e=>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY&s=g97_lKZe0PpC5bkALIZorKIle3tlS5SajdpbR7NYPFo&e=>
>>
>>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160922/bd02b41e/attachment.html>