[Wien] Error in mixer
Laurence Marks
laurence.marks at gmail.com
Fri Jun 3 17:05:36 CEST 2022
Peter has responded with information/questions which will probably help
track down the issue.
Seperate from that, so I can adjust the mixer so it behaves better with
crashes like this:
a) The line numbers you gave are for version 19.1?
b) It is line 180 of scfana.f (not in mixer.F), which I believe is (for
19.1)
read(MARGN(68:120),*)OldNPC
If I am correct, then a grep of :NPC will show "***" or similar from the
previous cycle. I am pretty certain that the "74.246" was in the previous
cycle. Something went badly wrong, probably the ghost-bands were not large
enough to crash by themselves..
If you run the command "Check-mixing" that will provide much more useful
information.
Notes:
1) Are you using mpi? If it is 136 total then OMP might be OK, but you
should probably consider mpi
2) Changing the mixing parameter will do almost nothing. Don't do that. (It
is there since if I removed it people would probably complain.)
On Fri, Jun 3, 2022 at 4:22 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> How did you initilize the magnetic configuration of this system ?
>
> Is it FM or AFM ?
>
> Did you use instgen_lapw -ask before init_lapw to set O atoms as
> non-magnetic ?
>
>
>
> > Most likely no ghostbands, but adjust Energy-parameters for this ATOM
> > and L <-
> >
> > :WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
> >
> > :WARN : You should change the E-parameter for this atom and L-value in
> > case.in1 (or try the -in1new <-
> >
> > I will try the -in1new option.
> >
>
> I would NOT use -in1new !
>
> It is necessary to inspect the case.scf1up/dn file when these QTL-B
> warnings appear.
>
> Was the energy-parameter of Fe33 for L=1 found to be near -8 Ry, or at
> more reasonable values similar as in the iterations before (probably
> somewhere around -4 Ry).
>
>
>
> > The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest
> > is 2.46 for Sr(Z=38).
> >
>
> -----------------------------------------------------------------------------------------------------
>
> Probably most important: reduce the Sr-RMTs to eg. 2.1 bohr !!!! (1.64
> and 2.46 are too different)
>
> instgen -ask (and set O non-magnetic)
>
> init -b -sp -numk XX (to get the your 4-18 k-points) -fermit 0.004
> (to damp charge transfer during scf)
>
> runsp -p -i 100 # do NOT use -orb right from the beginning, but
> only after some convergence
>
>
> Regards
>
>
> > Best regards.
> >
> >
> > Kosuke Nakano
> >
> >
> > > ----- Original Message -----
> >
> > >
> >
> > > From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> >
> > > To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at
> >
> >
> > > Date: 2022/06/03 Fri. 08:42
> >
> > > Subject: Re: [Wien] Error in mixer
> >
> > >
> >
> > >
> >
> > > Without more info it is not possible to pin the problem.
> >
> > >
> >
> > > The only info are the qtl-b warnings for several atoms and energies
> >
> > > around -8 Ry, which might point to ghost bands (leading to a crash
> > later
> >
> > > on). Are these warnings in the last iteration which ran through but
> >
> > > leading to the large change in :ENE ?? (You did not list grep :DIS
> >
> > > case.scf).
> >
> > >
> >
> > > Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used
> >
> > > in the initialization -6.0 Ry for ecut.
> >
> > >
> >
> > > You have to find out which atoms these are (33 and 48) and since it
> >
> > > concerns p states, identify the energy parameters/local orbitals for
> > them.
> >
> > >
> >
> > > Please check also your RMT values. Are they set by setrmt ??
> >
> > > Are the spheres of some atoms (33 and 48) particular large as compared
> >
> > > to the smallest spheres ?
> >
> > >
> >
> > > Regards
> >
> > >
> >
> > > Am 02.06.2022 um 17:54 schrieb kousuke_kyo_u at yahoo.co.jp:
> >
> > > > Dear all,
> >
> > > >
> >
> > > > I am running Wien2k version 21.1 on a 128-cores cluster machine
> > with operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran
> > Intel(R) 64 Compiler Classic for applications running on Intel(R) 64,
> > Version 2021.5.0" and the corresponding Intel MKL libraries. The
> > purpose of my calculations is to get a total energy by LDA+U
> > calculation. The target system contains 136 atoms in the simulation cell.
> >
> > > >
> >
> > > > Heres are the parameters I am using
> >
> > > >
> >
> > > > -LSDA -6.0 Ry (default)
> >
> > > > -rkmax = 7.0 (default)
> >
> > > > -18 k-points
> >
> > > > -spin-polarized
> >
> > > > -run command "runsp_lapw -orb -p" via PBS queuing system.
> >
> > > > -OMP_NUM_THREADS is set to 6
> >
> > > > -Symmetry: P1
> >
> > > >
> >
> > > > The energy blew up suddenly after several iterations and
> >
> > > > the program stopped due to the following error.
> >
> > > >
> >
> > > > %grep :ENE *.dayfile
> >
> > > > :ENERGY convergence: 0 0.0001 0
> >
> > > > :ENERGY convergence: 0 0.0001 0
> >
> > > > :ENERGY convergence: 0 0.0001 2.8699771250000000
> >
> > > > :ENERGY convergence: 0 0.0001 2.1472053950000000
> >
> > > > :ENERGY convergence: 0 0.0001 2.7895917500000000
> >
> > > > :ENERGY convergence: 0 0.0001 8.5014579850000000
> >
> > > > :ENERGY convergence: 0 0.0001 5.0050330750000000
> >
> > > > :ENERGY convergence: 0 0.0001 4.9142615750000000
> >
> > > > :ENERGY convergence: 0 0.0001 .2616808850000000
> >
> > > > :ENERGY convergence: 0 0.0001 .3150067850000000
> >
> > > > :ENERGY convergence: 0 0.0001 .0319505900000000
> >
> > > > :ENERGY convergence: 0 0.0001 .0129422100000000
> >
> > > > :ENERGY convergence: 0 0.0001 .0112081200000000
> >
> > > > :ENERGY convergence: 0 0.0001 74.2461593600000000 <-- here
> >
> > > >
> >
> > > > %cat *.dayfile
> >
> > > > ...
> >
> > > > LAPW2 END
> >
> > > > SUMPARA END
> >
> > > > CORE END
> >
> > > > CORE END
> >
> > > > forrtl: severe (59): list-directed I/O syntax error, unit -5, file
> > Internal List-Directed Read
> >
> > > > Image PC Routine Line Source
> >
> > > > mixer 00000000004B7AA8 Unknown Unknown Unknown
> >
> > > > mixer 00000000004E5AD2 Unknown Unknown Unknown
> >
> > > > mixer 00000000004E4854 Unknown Unknown Unknown
> >
> > > > mixer 000000000042C0E7 scfana_ 180 scfana.f
> >
> > > > mixer 00000000004104FF MAIN__ 422 mixer.F
> >
> > > > mixer 0000000000404BA2 Unknown Unknown Unknown
> >
> > > > libc-2.31.so 000014F18B1CC0B3 __libc_start_main Unknown Unknown
> >
> > > > mixer 0000000000404AAE Unknown Unknown Unknown
> >
> > > > grep: No match.
> >
> > > >
> >
> > > > What I have checked so far:
> >
> > > >
> >
> > > > %grep QTL-B *
> >
> > > > case.scf::WARN : QTL-B value eq. 3.25 in Band of
> > energy -8.23288 ATOM= 33 L= 1
> >
> > > > case.scf: QTL-B VALUE .EQ. 3.68701 in Band of
> > energy -8.00076 ATOM= 33 L= 1
> >
> > > > case.scf::WARN : QTL-B value eq. 3.69 in Band of
> > energy -8.00076 ATOM= 33 L= 1
> >
> > > > case.scf::WARN : QTL-B value eq. 3.10 in Band of
> > energy -7.32928 ATOM= 48 L= 1
> >
> > > > case.scf: QTL-B VALUE .EQ. 3.18649 in Band of
> > energy -7.05607 ATOM= 48 L= 1
> >
> > > > case.scf::WARN : QTL-B value eq. 3.19 in Band of
> > energy -7.05607 ATOM= 48 L= 1
> >
> > > >
> >
> > > > %grep "E-TOP/E-Bottom" *
> >
> > > > ->Nothing found.
> >
> > > >
> >
> > > > %grep 'CANNOT FIND FERMI LEVEL' *
> >
> > > > ->Nothing found
> >
> > > >
> >
> > > > %cat *.error
> >
> > > > Error in MIXER
> >
> > > >
> >
> > > > What I have done so far:
> >
> > > > - I have confirmed that the k-parallel calculation works for a
> > simple case such as MgO.
> >
> > > > - I have reduced k-points to 4, but I got the same error.
> >
> > > > - I did the same calculation with the same input files with Wien2k
> > 19.2, but I got the same error.
> >
> > > > - I reduce the mixing parameter from 0.2 (default) to 0.1, but I
> > got the same error.
> >
> > > > - I tried without +U, but I got the same error.
> >
> > > > - Here, 422 mixer.F corresponds to READ(48,2032,IOSTAT=ITAPE). So
> > I suspect some temporary file was not correctly generated?
> >
> > > >
> >
> > > > I would appreciate it if you could give me some hint.
> >
> > > >
> >
> > > > Best regards.
> >
> > > >
> >
> > > > Kosuke Nakano
> >
> > > >
> >
> > > > _______________________________________________
> >
> > > > Wien mailing list
> >
> > > > Wien at zeus.theochem.tuwien.ac.at
> >
> > > >
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> >
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> >
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> >
> > >
> >
> > > --
> >
> > >
> >
> --------------------------------------------------------------------------
> >
> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >
> > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> >
> > > Email: blaha at theochem.tuwien.ac.at WIEN2k:
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> >
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> >
> > >
> > -------------------------------------------------------------------------
> >
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> >
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> >
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> >
> > >
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> > >
> >
> >
> > _______________________________________________
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> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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