[Wien] error in SCF calculation

Fri Sep 23 19:05:47 CEST 2016

Hello Sir,

I tried with -C option it did not give any further information . The
problem still persist but it gave me case.scfm file now.

Kind Regards,
Paresh

On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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-in
>> tel-double-mpi/include
>> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in
>> tel-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
>>>>
>>>>
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>>>
>>>
>>
>
>
> --
> 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
>
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