[Wien] Error in mixer

[Peter Blaha]

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
> 
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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: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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