[Wien] wrong inclmcopy_st file? Re: errors with struct_afm_check.f during AFM calculations of bcc Cr
Lei Liu
LLiu at lbl.gov
Fri Mar 23 05:18:14 CET 2007
Dear Wien users and Prof.s Peter Blaha and Laurence Marks,
Thank you very much for your kind reply.
> I'd guess your WIEN2k installation is "uncomplete", other wise I
> don't
> understand why you had to copy the executable manually ??
>
> understand why you had to copy the executable manually ??
>
My installation seems fine, there is no error message after the code compiled.
By the way, the scripts in siteconfig_lapw
" echo "Copying programs"
cd $bin
foreach i ($dirlist)
if (-d $i) then
set prog = `echo $i | sed -e "s/SRC_//"`
if (-x $i/$prog) then
echo " $i/$prog"
cp $i/$prog $bin/$prog
...."
look like they will not move struct_afm_check, right?
> The error in struct_afm_check is connected with your file
> Cr_afm.inclmcopyHave you looked at it ? Is ist present ? It should
> be the same as
> Cr_afm.inclmcopy_st, which is created by afminput and copied
> automatically during initialization.
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy
> >
>
Yes, I found the error seems related to afminput, that somehow I do NOT get the correct file of inclmcopy_st.
What I got is
"
1 NUMBER of ATOMS to CHANGE
1 2 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000
0.00000000000 0.00000000000 1.00000000000
0 NUMBER of LM to CHANGE SIGN
1 0 0 0.50000
0 1 0 0.50000
0 0 1 0.50000
The symmetry operation above is one of the operations of the NM-supergroup
missing in the AFM-subgroup (transfers spin-up into spin-dn atom)
"
rathen than the symmetry operation with negative diagonal elements of -1 as in the sample file.
I list the inst file as below, could anyone give me some suggestions if you have tried AFM calculaions with linux-ifort system before?
Many thanks,
Lei LIU
cr_af.inst:
Cr 1
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,1.0 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,0.0 N
Cr 2
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N
3,-3,1.0 N
4,-1,0.0 N
4,-1,1.0 N
**** End of Input
**** End of Input
----- Original Message -----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Sunday, March 18, 2007 10:49 pm
Subject: Re: [Wien] errors with struct_afm_check.f during AFM calculations of bcc Cr
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> I'd guess your WIEN2k installation is "uncomplete", other wise I
> don't
> understand why you had to copy the executable manually ??
>
> ~/wien2k/struct_afm_check: Command not found.
> >
> > Then I
> > cd SRC_clmcopy
> > cp struct_afm_check ..
>
> The error in struct_afm_check is connected with your file
> Cr_afm.inclmcopyHave you looked at it ? Is ist present ? It should
> be the same as
> Cr_afm.inclmcopy_st, which is created by afminput and copied
> automatically during initialization.
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy
> >
>
>
>
> Lei Liu schrieb:
> > Dear Wien users,
> >
> > I am trying to repeat the AFM calculations of the sample bcc Cr
> structure.> I use the version WIEN2k_07.2 compiled with intel ifort
> 9.0 and MKL8.1.
> >
> > I use the sample files in SRC_afminput/afminput_test
> > For FM calculations everything is fine. But after I moved to AFM
> case following the steps in "WIEN2k-FAQ: Setup of antiferromagnetic
> calculations?"> I encountered the error messages as below.
> >
> > Could anyone tell me what happed here? Your help would be highly
> appreciated. I am very confused about these errors.
> >
> > Many thanks.
> >
> > Regards,
> >
> > Lei LIU
> >
> >
> > 1st, the error message is:
> > ~/wien2k/struct_afm_check: Command not found.
> >
> > Then I
> > cd SRC_clmcopy
> > cp struct_afm_check ..
> >
> > And the error messages are:
> >
> > forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy> Image PC
> Routine Line Source
> > struct_afm_check 0000000000454947 Unknown
> Unknown Unknown
> > struct_afm_check 0000000000452D0E Unknown
> Unknown Unknown
> > struct_afm_check 000000000042DFFC Unknown
> Unknown Unknown
> > struct_afm_check 000000000040926B Unknown
> Unknown Unknown
> > struct_afm_check 0000000000408ED4 Unknown
> Unknown Unknown
> > struct_afm_check 0000000000418E6E Unknown
> Unknown Unknown
> > struct_afm_check 00000000004041A6 Unknown
> Unknown Unknown
> > struct_afm_check 0000000000402DAA Unknown
> Unknown Unknown
> > libc.so.6 00000033DD01C784 Unknown
> Unknown Unknown
> > struct_afm_check 0000000000402CE9 Unknown
> Unknown Unknown
> >
> > Then I checked the struct_afm_check.f, it seems that the value
> of fname is still empty after calling getarg in the part
> >
> > " call getarg(2,fname)
> > if(fname.eq.' ') call getarg(1,fname)
> > OPEN(1,FILE=fname,STATUS='OLD',ERR=8000)
> > 8003 READ(1,*,END=8001) IUNIT,FNAME,STATUS,FORM,IRECL
> > OPEN(IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM, &
> > ERR=8002)
> > GOTO 8003
> > 8000 WRITE(*,*) ' ERROR IN OPENING MIXER.DEF !!!!'
> > "
> >
> > The compile.msg is as below,
> >
> > [SRC_clmcopy]$ more compile.msg
> > make: `clean' is up to date.
> > ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -c
> clmcopy.f> make: Circular modules.o <- modules.o dependency dropped.
> > make: Circular reallocate.o <- modules.o dependency dropped.
> > make: Circular reallocate.o <- reallocate.o dependency dropped.
> > ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -c
> reallocate.f> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -
> DINTEL_VML -c modules.f
> > ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -c
> struct_afm_check.f> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -
> DINTEL_VML -c readstruct.f
> > ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -c
> writestruct.f> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -
> DINTEL_VML -c outerr.f
> > ifort -o ./clmcopy clmcopy.o -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -L/opt/intel/mkl/8.1/lib/em64t -lpthread
> > ifort -o ./struct_afm_check modules.o reallocate.o
> struct_afm_check.o readstruct.o writestruct.o outerr.o -FR -mp1 -w -
> prec_div -pc80 -pad -ip -DINTEL_VML -L/opt/intel/mkl/8.1/lib/em64t
> -lpthread
> >
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