[Wien] Error in mixer

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Jun 3 11:22:23 CEST 2022 

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
>
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> > > SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> >
>
> > --
>
> > 
> --------------------------------------------------------------------------
>
> > 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: http://www.wien2k.at
>
> > WWW: http://www.imc.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: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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