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_ky...@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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