[Wien] Error in mixer

Fri Jun 3 09:31:31 CEST 2022

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Dear Prof. Peter Blaha,

Thank you very much for your prompt reply.

>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 ?? 

Yes. I have noticed that these warnings appears in the latest iteration leading to the large change in :ENE where the calculation crushed. 

I have also noticed that there are the following warnings:

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.

>(You did not list grep :DIS case.scf).

Heres are the :DIS.

:DIS : CHARGE DISTANCE ( 1.2431541 for atom 34 spin 1) 1.1483815

:DIS : CHARGE DISTANCE ( 1.3197579 for atom 36 spin 2) 1.0747467

:DIS : CHARGE DISTANCE ( 1.3094143 for atom 36 spin 2) 0.9051384

:DIS : CHARGE DISTANCE ( 1.6083958 for atom 48 spin 1) 0.8915501

:DIS : CHARGE DISTANCE ( 1.4521959 for atom 47 spin 2) 0.5262391

:DIS : CHARGE DISTANCE ( 3.9028185 for atom 34 spin 1) 1.3707779

:DIS : CHARGE DISTANCE ( 1.3428931 for atom 48 spin 1) 0.4227045

:DIS : CHARGE DISTANCE ( 1.7288633 for atom 40 spin 2) 0.4686004

:DIS : CHARGE DISTANCE ( 1.3155072 for atom 39 spin 1) 0.2625057

:DIS : CHARGE DISTANCE ( 1.2340489 for atom 39 spin 1) 0.2604702

:DIS : CHARGE DISTANCE ( 1.1467969 for atom 39 spin 1) 0.2908380

:DIS : CHARGE DISTANCE ( 1.2243113 for atom 39 spin 1) 0.2611909

:DIS : CHARGE DISTANCE ( 1.1907747 for atom 39 spin 1) 0.2757465

:DIS : CHARGE DISTANCE ( 1.1971211 for atom 48 spin 1) 0.3932157

>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.

Both 33 and 48 are Fe (Z=26). The RMT value was set to 1.90.

Atoms from 33 to 48 are Fe. (i.e., 16 Fe atoms in the simulation cell).

:POS038: ATOM -38 X,Y,Z = 0.75000 0.25000 0.25000 MULT= 1 ZZ= 26.000 Fe

    LMMAX 49

:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 3.9622  (RMT= 1.9000 )

:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ

:QTL038: 0.0649 3.0359 0.8473 0.0101 1.0238 1.0115 1.0005 0.2056 0.2746 0.1092 0.1278 0.1300

    Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low

:EPL038: 0.0101 -0.8840  2.9727 -3.3518  0.0175 -0.8451  0.0019 -1.4463

    Q-s-hi E-s-hi  Q-p-hi E-p-hi  Q-d-hi E-d-hi  Q-f-hi E-f-hi

:EPH038: 0.0548 0.0908  0.0632 0.1544  0.8297 0.2401  0.0082 0.2324

           QXX    QXY    QYY    QZZ   UP TO R

:VZZ038:      -6.50659  -0.00430  -0.03720  6.54380   1.900

>Please check also your RMT values. Are they set by setrmt ??

Yes, my RMT values were set by sertrmt. 

>Are the spheres of some atoms (33 and 48) particular large as compared 

>to the smallest spheres ?

The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest is 2.46 for Sr(Z=38).

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

> > 

> > _______________________________________________

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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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