[Wien] Error in spin orbit coupling calculation

Sun Jul 12 10:31:45 CEST 2015

Thank you for the reply. Here I am providing the information about the
installation of  wien2k_14.2

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

And I have also attached some files of my system . Kindly suggest me what
to do .

On Sat, Jul 11, 2015 at 11:55 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  The given information is not enough to help.
>
> For example, in the post at the link:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html
>
> You can see that the "LAPWSO crashed" error message in the dayfile and
> "Error in Parallel" in the lapwso.error file was insufficient. The
> significant error messages like "OPEN FAILED" appeared in the job error
> file (standard output/error).
>
> It looks like you just provided the dayfile information, did you check the
> standard output/error and lapwso.error?  You might also check the output
> files of the preceding step (case.scf1 and case.output1) for any problems
> like warning messages, NaN values, or *** values.  Did you compile with
> -traceback?
>
>
> On 7/11/2015 4:33 AM, Paresh Chandra Rout wrote:
>
> Dear experts,
> Kindly help me in resolving the following issues
>
>  Summary of lapw1para:
>    localhost k=1000 user=4168.54 wallclock=4305.35
> 4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w
> >   lapwso -up  -p -c (15:29:29) running LAPWSO in parallel mode
> **  LAPWSO crashed!
> 0.310u 0.401s 0:16.68 4.2% 0+0k 0+4816io 0pf+0w
> error: command   /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c
> lapwso.def   failed
>
>  >   stop error
>  I have tried with previous suggestions but still it giving me above
> problem. I have also patched up  Wien2k_14.2 with necessary patch up files
> but there is no improvement in the above issues.
>
>  Kind Regards
> Paresh
>
> On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout <
> pareshchandra at iiserb.ac.in> wrote:
>
>> Thanks for the reply . I followed the exact procedure as
>> run[sp]_lapw
>> save_lapw case_nrel
>> initso_lapw
>> run[sp]_lapw -so
>>  still I am getting the same error . Is there anything I need to do ?
>> kindly give me some suggestion .
>>
>>  Kind regards
>> Paresh
>>
>>  On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks <
>> L-marks at northwestern.edu> wrote:
>>
>>>  One additional comment,*-ec 0.0000000001 * is not meaningful (1E-10
>>> Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the
>>> default of -ec 0.0001. While one can converge calculations to better than
>>> 1E-4 Ryd, in almost all cases this has no physical significance.
>>>
>>>  N.B., I believe an exception would be for phonon calculations.
>>>
>>> On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>>>
>>>>  The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and
>>>> lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues
>>>> and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [
>>>> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
>>>>
>>>> It is recommended to follow the procedure in section "4.5.5 Spin-orbit
>>>> interaction" of the WIEN2k 14.2 usersguide on page 47, where a
>>>> spin-polarized calculation is followed by a spin-orbit calculation (and not
>>>> the other way around).
>>>>
>>>> Using WIEN2k 14.2 with clmchange.f fix [
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html
>>>> ]?
>>>>
>>>>
>>>> On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:
>>>>
>>>> Dear all,
>>>> I am very new to WIEN2k . I was doing a spin-orbit calculation for a
>>>> transition metal oxide compound by using WIEN2k_14.2. I followed the
>>>> procedure of spin-orbit calculation from manual. I had run spin-orbit
>>>> calculation followed by a simply spin-polarized calculation. But I got the
>>>> following error
>>>>
>>>>
>>>> *lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode
>>>> **LAPWSO crashed*
>>>>
>>>>
>>>> * 0.303u 0.387s 0:16.78 4.0%      0+0k 2696+4744io 10pf+0w error:
>>>> command   /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def
>>>> failed stop error*
>>>>   I had just run the following command line
>>>> *runsp_lapw -p -so -i 100 -ec 0.0000000001 -cc 0.0001 -NI &*
>>>>
>>>>  But one thing I had noticed that the simply spin-polarized scf ran in * lapw0_mpi , lapw1c_mpi,
>>>> and  lapw2c_mpi *mode . Before I had done spin polarized scf
>>>> calculation for another system, the scf was simply running in lapw0_mpi
>>>> , lapw1_mpi, lapw2_mpi mode.
>>>> Can any body tell me what's going wrong ? What is the difference
>>>> between * lapw1c_mpi and  lapw1_mpi *mode ?
>>>> Any help would be highly appreciated .
>>>>
>>>>
>>>>
>>>>  Kind Regards
>>>>  Paresh Chandra Rout
>>>> Research Scholar
>>>> Indian Institute of Science education and Research, Bhopal
>>>>
>>>>
>>>
>>>
>>>  --
>>>  Professor Laurence Marks
>>> Department of Materials Science and Engineering
>>> Northwestern University
>>> www.numis.northwestern.edu
>>> Corrosion in 4D: MURI4D.numis.northwestern.edu
>>> Co-Editor, Acta Cryst A
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought"
>>> Albert Szent-Gyorgi
>>>
>>
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