I do not have the full info and might have missed a few things, but:
Definitely there are a few bugs related to "qtl" in wien2k_21.
One is related to the qtl.def file, which is produced by the x_lapw script.
Please edit $WIENROOT/x_lapw.
Goto "case qtl:" and edit or replace the whole qtl-block by:
case qtl:
if ($?make_inq) then #Kevin Jorissen, for use with telnes3
write_inq_lapw
endif
#we need lapw2 -fermi mandatory
if( "$para" == "para" ) then
x lapw2 -p -fermi $soqtl $updnqtl $hfqtl
else
x lapw2 -fermi $soqtl $updnqtl $hfqtl
endif
set exe = $command$para
set dopara = 1
cat << theend > $def
4,'$file.inso', 'unknown', 'formatted',0
5,'$file.inq', 'old', 'formatted',-1
6,'$file.outputq$updn','unknown','formatted',0
8,'$file.scf2$hf$updn', 'old', 'formatted',-1
9,'${scratch}$file.vector$hf$so$updn', 'unknown','unformatted',0
10,'${scratch}$file.vector$hf$so$dnup', 'unknown','unformatted',0
12,'$file.dmat$updn', 'unknown','formatted',0
16,'$file.qtl$updn', 'unknown','formatted',0
18,'$file.vsp$updn', 'old', 'formatted',-1
19,'$file.vsp$dnup', 'unknown','formatted',0
20,'$file.struct', 'old', 'formatted',-1
21,'$file.scfq$updn', 'unknown', 'formatted',0
22,'$file.rotlm', 'unknown', 'formatted',0
26,'$file.weight$hf$updn', 'old', 'formatted',-1
29,'${scratch}$file.tmp$updn','SCRATCH','unformatted',9000
30,'$file.qtltext$updn','unknown','formatted',0
31,'$file.qtlatom$updn','unknown','formatted',0
59,'$file.energy$hf$so$dnup', 'unknown','formatted',0
60,'$file.energy$hf$so$updn', 'unknown','formatted',0
theend
###45,'$file.normsoup','unknown','formatted',0
###46,'$file.normsodn','unknown','formatted',0
set natom=`head -2 $file.inq | tail -1 | cut -c1-10`
set iatom=1
while ($iatom <= $natom)
set cf=`expr 31 + $iatom`
set int=`expr 70 + $iatom`
echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
@ iatom ++
end
if ($cmplx == c ) then
echo " 7,'$file.in1c', 'unknown', 'formatted',-1">>$def
endif
breaksw
In particular the "-1" in the $file.vectordn line is wrong and causes
your problem.
----------------------
Another problem may persist in the qtlpara_lapw script, although this is
for spin-polarized calculations.
Please goto https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
and download/apply the patch for qtlpara_lapw
----------------------------
PS: Please always try a search of the mailing list at www.wien2k.at
(reg_user; mailinglist). Often your problem has been found previously
and usually was also solved there.
PPS: Unfortunately the description of L23 spectra of TMOs (like anatase)
will not be great. You will never get the correct branching ratio in
conventional DFT (even with core holes) calculations. See
Physical Review B 82, 205105 (2010)
Best regards
Peter Blaha
Am 01.12.2022 um 06:13 schrieb Laurence Marks:
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
---------- Forwarded message ---------
From: *Laurence Marks* <laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>>
Date: Thu, Dec 1, 2022, 09:58
Subject: Re: [Wien] parallel case.vector and qtl
To: Tim Williams <timothy.willi...@monash.edu
<mailto:timothy.willi...@monash.edu>>
gfortran --version please.
There have been several reports where similar errors occur [1], which
others have handled. I don't understand this one [2], so I am leaving it
to Peter who, I think, sorted it out before.
[1] Do a Google search.
[2] I don't understand how "unformatted" can be an illegal form.
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Thu, Dec 1, 2022, 09:23 Tim Williams <timothy.willi...@monash.edu
<mailto:timothy.willi...@monash.edu>> wrote:
Hi Laurence,
fortran: gfortran
c:gcc
parallel:
and
mcem-admin@MU0019202:~/wien2k$ cat WIEN2k_OPTIONS
current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none
current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch
current:OMP_SWITCH:-fopenmp
current:OMP_SWITCHP:-fopenmp
current:LDFLAGS:$(FOPT) -L../SRC_lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:/home/lib/libopenblas.so
/usr/lib/x86_64-linux-gnu/liblapack.so.3 -lpthread
current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
current:FFTWROOT:/home/mcem-admin/fftw-3.3.10/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib64
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:
mcem-admin@MU0019202:~/wien2k$
As I noted, I’m new to all this so there are probably stupid errors
everywhere….
Cheers!
Tim.
---
Dr. Tim Williams
Transmission Electron Microscope Manager
Monash Centre for Electron Microscopy (MCEM)
Monash University
Room 103, 10 Innovation Walk, Clayton Campus
Wellington Road
Clayton VIC 3800
Australia
T: +61 (0) 3 9902 0721
M: +61 (0) 401 853 850
e: timothy.willi...@monash.edu <mailto:timothy.willi...@monash.edu>
CRICOS Provider: Monash University
00008C/01857J
We acknowledge and pay respects to the Elders
and Traditional Owners of the land on which our
four Australian campuses stand.
On 1 Dec 2022, at 14:39, Laurence Marks <laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>> wrote:
It was much too early in the morning when I responded.
For whatever reason, your version appears to dislike the
'unformatted' file descriptor. What is your compiler (including
version) and compile options.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Thu, Dec 1, 2022, 07:15 Tim Williams <timothy.willi...@monash.edu
<mailto:timothy.willi...@monash.edu>> wrote:
Hi Laurence,
only qtl.def, no others. Here’s the story…
I’m pretty sure I’m not doing spin polarised calculations!
Cheers,
Tim.
mcem-admin@MU0019202:~/wien2k/anatasenosym$ ls *qtl*.def
qtl.def
mcem-admin@MU0019202:~/wien2k/anatasenosym$ x qtl -p -d
mcem-admin@MU0019202:~/wien2k/anatasenosym$ cat qtl.def
4,'anatasenosym.inso', 'unknown', 'formatted',-1
5,'anatasenosym.inq', 'old', 'formatted',-1
6,'anatasenosym.outputq','unknown','formatted',0
8,'anatasenosym.scf2', 'old', 'formatted',-1
9,'./anatasenosym.vector', 'unknown','unformatted',-1
10,'./anatasenosym.vectordn', 'unknown','unformatted',-1
12,'anatasenosym.dmat', 'unknown','formatted',0
16,'anatasenosym.qtl', 'unknown','formatted',0
18,'anatasenosym.vsp', 'old', 'formatted',-1
19,'anatasenosym.vspdn', 'unknown','formatted',-1
20,'anatasenosym.struct', 'old', 'formatted',-1
21,'anatasenosym.scfq', 'unknown', 'formatted',0
22,'anatasenosym.rotlm', 'unknown', 'formatted',0
26,'anatasenosym.weight', 'old', 'formatted',-1
29,'./anatasenosym.tmp','SCRATCH','unformatted',9000
30,'anatasenosym.qtltext','unknown','formatted',0
31,'anatasenosym.qtlatom','unknown','formatted',0
59,'anatasenosym.energydn', 'unknown','formatted',-1
60,'anatasenosym.energy', 'unknown','formatted',-1
32,'anatasenosym.cf1','unknown','formatted',0
71,'anatasenosym.int1','unknown','formatted',0
7,'anatasenosym.in1c', 'unknown', 'formatted',-1
mcem-admin@MU0019202:~/wien2k/anatasenosym$ x qtl -p
running QTL in parallel mode
calculating QTL's from parallel vectors
STOP QTL – Error
0.071u 0.012s 0:00.10 80.0%0+0k 616+32io 7pf+0w
mcem-admin@MU0019202:~/wien2k/anatasenosym$ ls -lt
anatasenosym.vector*
-rw-rw-r-- 1 mcem-admin mcem-admin 56340806 Dec 1 12:30
anatasenosym.vector_1
-rw-rw-r-- 1 mcem-admin mcem-admin 53127908 Dec 1 12:30
anatasenosym.vector_4
-rw-rw-r-- 1 mcem-admin mcem-admin 55727818 Dec 1 12:30
anatasenosym.vector_2
-rw-rw-r-- 1 mcem-admin mcem-admin 54803134 Dec 1 12:30
anatasenosym.vector_3
-rw-rw-r-- 1 mcem-admin mcem-admin 0 Nov 30 14:21
anatasenosym.vector
mcem-admin@MU0019202:~/wien2k/anatasenosym$
The .vector is from earlier serial run.
---
Dr. Tim Williams
Transmission Electron Microscope Manager
Monash Centre for Electron Microscopy (MCEM)
Monash University
Room 103, 10 Innovation Walk, Clayton Campus
Wellington Road
Clayton VIC 3800
Australia
T: +61 (0) 3 9902 0721
M: +61 (0) 401 853 850
e: timothy.willi...@monash.edu <mailto:timothy.willi...@monash.edu>
CRICOS Provider: Monash University
00008C/01857J
We acknowledge and pay respects to the Elders
and Traditional Owners of the land on which our
four Australian campuses stand.
On 1 Dec 2022, at 12:14, Laurence Marks
<laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>> wrote:
My next guess is that somehow you have spin-polarized set in w2web.
Or you somehow have "dn" set. First, do "ls *qtl*.def". You
should only have qtl.def. if you have dnqtl.def (or upqtl.def)
that seems odd.
If you do try "rm *.def ; x qtl -p -d". You should now have a
qtl.def file inside of which there are no "up" or "dn". (Thus
does not run qtl, just sets it up.) If that is the case then x
qtl -p should work.
Beyond that I have no guesses at the moment.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
"Research is to see what everybody else has seen, and to think
what nobody else has thought" Albert Szent-Györgyi
On Thu, Dec 1, 2022, 06:32 Tim Williams
<timothy.willi...@monash.edu
<mailto:timothy.willi...@monash.edu>> wrote:
Hi Laurence,
Thanks for your reply, I’m currently looking at Ti-O in
non-magnetic systems (eg just anatase, rutile etc). non-spin
polarised. My interest is ELNES of the d electrons, L23
edges. The non-parallel calculations work fine! The neutral
structures work fine serially but I need to run parallel
when putting in core holes with supercells.
Eventually I’d like to look at Mn, Fe and again the L23.
Best,
Tim.
---
Dr. Tim Williams
Transmission Electron Microscope Manager
Monash Centre for Electron Microscopy (MCEM)
Monash University
Room 103, 10 Innovation Walk, Clayton Campus
Wellington Road
Clayton VIC 3800
Australia
T: +61 (0) 3 9902 0721
M: +61 (0) 401 853 850
e: timothy.willi...@monash.edu
<mailto:timothy.willi...@monash.edu>
CRICOS Provider: Monash University
00008C/01857J
We acknowledge and pay respects to the Elders
and Traditional Owners of the land on which our
four Australian campuses stand.
On 1 Dec 2022, at 09:48, Laurence Marks
<laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>>
wrote:
It sounds like you are using "run_lapw" for your
calculations. This is for non-spinpolarized cases, which is
correct for many systems. If a material is magnetic, for
instance Fe, then you have to use "runsp_lapw" which will
produce up & dn spins. However, this is twice as slow.
For special non-magnetic cases when you are using an orbital
correction (e.g. for d-electrons) then runsp_c is useful.
Which are you using?
--
Professor Laurence Marks
Department of Materials Science and Engineering,
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
"Research is to see what everybody else has seen, and to
think what nobody else has thought" Albert Szent-Györgyi
On Thu, Dec 1, 2022, 02:54 Tim Williams via Wien
<wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>> wrote:
Greetings,
I’m a very new Wien2k user and I am attempting to
calculate DOS and ELNES for (mainly) transition metal
oxides. I have installed Wien2k 21.1 on a single desktop
with Intel i7. It’s slow but I hope to move to an HPC
system. I am using both W2WEB and command line.
Whilst I’m getting results in serial calculations
(except that for some reason my calculations generate
only case.vector and not case.vectordn, but I can cp to
the correct name), parallel calculations are stalled
after the SCF as qtl can’t read my separate
case.vector_n files. The parallel scf seems to execute
correctly without errors and generates separate
case.vector_n files.
All the case.vector_n files (n=1~4) are in the same
local directory. Running x qtl -p gives the error as
follows in qtl.error:
‘QTL’ - can’t open unit: 10
‘QTL’ - filename: ./case.vectordn
‘QTL’ - status: unknown form: unformatted
In this directory /case/ are 4 vector files, i.e.
case.vector_1~4
I have found (in the archive) and applied a patch to
qtlpara_lapw,
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
<https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1>
But this had no effect. It appears that qtl is
attempting to read only non-existant “case.vectordn”
rather than the parallel case.vector_1~4 files.
I’d appreciate any advice to help me get parallel
calculations working. Beginner so please be gentle….
Cheers,
Tim.
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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