[Wien] kgen and lapw1 on intel machines

[gpzhang]

Dear Peter and wien users!

Let me first thank you so much for your help!

Now I rigorously follow your instructions, but I still have
problems. Here are the details as when it does/doesn't work. If
possible, would you please kindly briefly comment/answer on each of
the following items? Thanks a lot in advance!


(1) Questions on settings

         --> You said that

>Try to link with the pure fortran blas_lapw, lapack_lapw libraries (in
SRC_lib)

        --> I did

   Current settings:
     O   Compiler options:        -O -FR -mp -w
     L   Linker Flags:            -L../SRC_lib -Vaxlib
     P   Preprocessor flags       '-DParallel'
     R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas_lapw

       --> I found
           this does not work. Some of errors are

: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x2ae72): In function `ztrsv_':
: undefined reference to `lsame_'
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x2ae8e): more undefined 
references to `lsame_' follow
../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x2c13a): In function `ztrsv_':
: undefined reference to `xerbla_'
make[1]: *** [lapw2] Error 1
make[1]: Leaving directory `/home/gpzhang/wien/SRC_lapw2'
make: *** [real] Error 2

../SRC_lib/libblas_lapw.a(blas_lapw1.o)(.text+0x2c13a): In function `ztrsv_':
: undefined reference to `xerbla_'
make[1]: *** [lapwdm] Error 1

SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_qtl/compile.msg:make: *** [qtl] Error 1


     --> These errors are quite familiar. I gather those routines are
missing from ../SRC_lib/libblas_lapw.a since lsame needs them.

(2) I ventured the following settings.  From your web
site(http://www.wien2k.at/reg_user/faq/OptimizingWIEN2k.htm), I found
I should set the options like


     O   Compiler options:        -O -FR -mp -w
     L   Linker Flags:            -L../SRC_lib 
-L/home/gpzhang/first-principles/LIB -Vaxlib
     P   Preprocessor flags       '-DParallel'
     R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lf77blas -latlas -lguide 
-lpthread

Then, both compilation and actual run are fine.  Here I use lapw's
lapack and atlas' blas and others. Here are my questions.

  (Q.a) Are these setting completely right without any caveat?



  (Q.b) Is it true that in principle, I could get rid of -L../SRC_lib
and -llapack_lapw, instead simply add -llapack? (But as I mentioned
previously, when I do that, the codes do not run properly).

  (Q.c) Once I use -llapack_lapw, is that true that I lose some
optimization (lapack) associated with atlas? I remember that Peter
said something before like lapack's optimization is not a big deal?



(3)  Example error

>What do you mean by that ? The UG has 4.328 Ang, and this is what I also
>found in the ICSD database (depending on C-stoichiometry the lattice
>parameters may change a little bit from reference to reference).
                  
In my own UG, that is on page 17, you use 4.328 Ang, but on page 18,
you use 4.4677 (you have a screen shoot there, fig. 3.4 at least in my
UG). The current UG puts 18 ahead of 17.

In your tar file (TiC.tar.gz), you also use TiC
F   LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m
MODE OF CALC=RELA unit=ang
  8.442749  8.442749  8.442749 90.000000 90.000000 90.000000
  ^^^^^^^^
  this is 4.4677 ang

Please let me know if there is anything unclear.

Thanks again!

Enjoy your vacation, Peter!

Guoping