[Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value

[Laurence Marks]

A NaN means that something has gone wrong. While this may show up with the
mixer, it probably occurs somewhere else. When I look at your struct file,
the Mg and O atoms at the interface have low BVS, indicating that there
will be a significant contraction along your z axis. You picked RMTs for
the initial structure with the spheres almost touching or even touching --
they are smaller than setrmt recommends.

I strongly suspect that your calculation is failing because you have
touching spheres.

The simplest thing to do is reduce the RMTs, for instance use "setrmt case
-r 5". With the previous converged calculation you might be able to use
"reduce_rmt_lapw -r 5 -sp". However, since your initial RMTs were too large
this might not work. Make sure that you do not do this with densities where
you have a NaN.

This may not resolve the problem. I am 99% certain you won't get anywhere
with what you sent with your current RMTs



On Sun, Oct 28, 2018 at 8:36 AM Coriolan TIUSAN <
coriolan.tiusan at phys.utcluj.ro> wrote:

> Dear wien2k users,
>
> I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station:
> 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
>
> The fortran compiler/math library are ifc and intel mkl library. For
> parallel execution I have MPI+SCALAPACK, FFTW.
>
> When calculating multilayered structures (e.g. V(3ML)/Fe(3ML)/MgO(3ML)
> in supercell slab model (attached structure file), after a certain
> number of iterations towards the convergence, I have a sudden stop,
> without any error (in error files) after the mixer.
>
> I have similar problems for similar heterostructures: Au/Fe/MgO, but
> only when trying to do geometrical optimization (force minimisation).
> The initial scf calculation for Au/Fe/MgO slab converged (runsp_lapw -cc
> 0.001, -ec 0.0001 -p)  without any errors. I guess that, this would
> demonstrate that the programs have been properly installed and functional?
>
> Coming back to the stop in scf for V/Fe/MgO, the following things can be
> remarked:
>
> 1/ For the  last iteration case.scf file containes NaN values for  :DIS
> and :ENE,
>
> :DEN  : DENSITY INTEGRAL  =                    NaN   (Ry)
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =                   NaN
>
> 2/ The dayfile displays:
>
>   LAPW0 END
> [1]    Done                          mpirun -np 48 -machinefile
> .machine0 /home/tiusan/W2k/lapw0_mpi lapw0.def >> .time00
>   LAPW1 END
> [1]  + Done                          ( cd $PWD; $t $ttt; rm -f
> .lock_$lockfile[$p] ) >> .time1_$loop
>   LAPW1 END
> [1]  + Done                          ( cd $PWD; $t $ttt; rm -f
> .lock_$lockfile[$p] ) >> .time1_$loop
> LAPW2 - FERMI; weights written
>   LAPW2 END
> [1]    Done                          ( cd $PWD; $t $ttt $vector_split;
> rm -f .lock_$lockfile[$p] ) >> .time2_$loop
>   SUMPARA END
> LAPW2 - FERMI; weights written
>   LAPW2 END
> [1]    Done                          ( cd $PWD; $t $ttt $vector_split;
> rm -f .lock_$lockfile[$p] ) >> .time2_$loop
>   SUMPARA END
>   CORE  END
>   CORE  END
>   MIXER END
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> etest: Subscript out of range.
>
> 3/ Following some remarks from the frum, I have added sleep 1 in the
> testconv script, without any success...
>
> Could someone help?
>
> With thanks in advance,
>
> Coriolan TIUSAN
>
>
>
> --
> __________________________________________________________________
> |       Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN              |
> |---------------------------------------------------------------  |
> |                                                                 |
> | Department of Physics and Chemistry                             |
> | Technical University of Cluj-Napoca                             |
> |                                                                 |
> | Center of Superconductivity, Spintronics and Surface Science    |
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> |                                                                 |
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> |       e-mail: coriolan.tiusan at phys.utcluj.ro                    |
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> |  Senior Researcher                                              |
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> |  e-mail: coriolan.tiusan at ijl.nancy-universite.fr                |
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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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