[Wien] lapw1

[Peter Blaha]

Von: naincy Pandit <naincypandit42 at gmail.com>
....
i opened Wien2k 21.1 and opened terminal in it

gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw it expandess all the files as
...
i used ./siteconfig_lapw and then
....
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First of all: Your mail is still too large. Do not include the previous 
mails in your query and SWITCH OFF the   "html" feature in your mailer 
(use plain text).
It is quite some work to extract the relevant parts of your mail and 
reply manually. I future, I will just delete a mail, which is beyond the 
40 kB limit.
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 From the above I can see a couple of mistakes. As I said before: If an 
error/warning,... occurs, it does not make sense to continue.

If you go to the wien2k-download page, it says the following:

tar -xvf WIEN2k_21.1.tar       (skip this if you downloaded files 
separately)
gunzip *.gz
chmod +x ./expand_lapw
./check_minimal_software_requirements.sh

This will check Linux for necessary and optional software like: tcsh, 
fortran compiler, fftw, .... If the required software cannot be found on 
your system, it does not make sense to continue with the installation ...

YOU HAVE NOT USED   ./check_minimal_software_requirements.sh !!!!!
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.....
i used ./siteconfig_lapw and then
"It seems you do not have the intel fortran compiler in your path.
You need a f90 compiler for the installation of WIEN2k and:
a) you have another f90 compiler installed and in your path. Continue ...
b) you have ifort installed, but it is not in your path.
    STOP  and  put two lines like:
    source /path_where_compiler_is_installed/ifortvars.(c)sh intel64|ia32
   (source /path_where_compiler_is_installed/mklvars{em64t|32}.(c)sh) 
for  earlier ifort versions
    into your .bashrc | .cshrc startup file.
c) STOP and install ifort+mkl for your platform (or an alternate compiler)
continue or stop (c/s) "
option c selected
S specify a system
then specify a system (LI)
C specify compiler
compiler ifort, icc
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Now siteconfig told you, that it did not find a fortran compiler (ifort).

At this point you CANNOT continue and SELECT LI (Linux+ifort). It must 
lead to the errors coming up later.

Instead, you must read what it told you above: Which of the options a) 
b) or c) applies to you ???

a) if you have   eg.   gfortran (I did not see this in your Ubuntu 
installation), then select Linux+gfortran later on.
b) If you have installed OneAPI (as you told us), ifort is NOT in your 
path.  Stop and fix the environment.
c) Install either ifort or gfortran.

If you don't learn to read and understand the messages from the various 
programs, I'm not convinced you will master WIEN2k.

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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