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.tiu...@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 | > | Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA | > | | > | Tel: +40-264-401-465 Fax: +40-264-592-055 | > | Cell: +40-732-893-750 | > | e-mail: coriolan.tiu...@phys.utcluj.ro | > | web: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_&d=DwIDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=gK1X21ldrBrldjPvKy6UgGo_7lxghPbF8Yr2tJYqacU&s=tkRhrdmNBQuLJiyt8vPw_QlJD2SiWa8vcPMREiRgPh4&e= > | > |_______________________________________________________________ | > | | > | Senior Researcher | > | National Center of Scientific Research - FRANCE | > | e-mail: coriolan.tiu...@ijl.nancy-universite.fr | > | web: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_webperso_tiusan_welcome.html&d=DwIDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=gK1X21ldrBrldjPvKy6UgGo_7lxghPbF8Yr2tJYqacU&s=hksr-rZOlRC384yQDD_-xqjxvvVhQkuR4KBtAhTbiT4&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
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