[Wien] errors with struct_afm_check.f during AFM calculations of bcc Cr

[Lei Liu]

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