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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" <[email protected]>
> To: "[email protected]" <[email protected]>
> 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 [email protected]:
> > 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
> > [email protected]
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/[email protected]/index.html
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: [email protected] WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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