[Wien] Welcome to the "Wien" mailing list

[Gavin Abo]

Assuming you already have the necessary Ubuntu packages installed such as:

sudo apt update
sudo apt install tcsh ghostscript octave gnuplot python build-essential 
gcc-multilib
sudo apt install rpm default-jre-headless autoconf libtool perl

If you are trying to get started quickly using the pre-built 
executables, WIEN2k_18.2_executables.tar.gz (for a 64 bit Ubuntu or 
Linux operating system only), the following will most likely work:

username at computername:~/WIEN2k$ ls
WIEN2k_18.2_executables.tar.gz  WIEN2k_18.2.tar
username at computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar
...
username at computername:~/WIEN2k$ chmod +x ./expand_lapw
username at computername:~/WIEN2k$ ./expand_lapw
WARNING: This will expand all WIEN.tar files !!!
It will overwrite all changes you have made previously in the WIEN 
subdirectories
continue (y/n)
y
...
WIEN is now expanded. The shell-script commands were copied and links 
created.
To configure your Fortran-executables run:

./siteconfig_lapw
username at computername:~/WIEN2k$ tar xvf WIEN2k_18.2_executables.tar
...

If siteconfig fails with a "Word too long" error", you need 
siteconfig_lapw.patch [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ].

username at computername:~/WIEN2k$ ./siteconfig
...
continue or stop (c/s) c
...
      LG   Linux (gfortran + gcc (version 6 or higher) + OpenBlas)
...
      Your compiler: gfortran
...
      Your compiler: cc
...
  Would you like to use LIBXC (that you have installed)? (y,N):
N
...
Selection: S
...
   Shared Memory Architecture? (y/N):y
   Do you know/need a command to bind your jobs to specific nodes?
   (like taskset -c). Enter N / your_specific_command: N
...
    Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend to run
    finegrained parallel?
...
    (y/N) N
...
      Selection: Q
...
      Selection: Q
...
    Please enter the full path of the perl program: /usr/bin/perl
...
  Please enter the full path to your temporary directory: /tmp
...
username at computername:~/WIEN2k$ ./userconfig
...
      Specify your prefered editor (default is emacs):
      editor shall be: gedit
...

      Set editor to  gedit (Y/n) Y
...
      Specify your prefered DATA directory, where your cases should be
      stored (for  /home/username/WIEN2k, just enter RETURN key):
      DATA directory: /home/username/wiendata
...
      Set DATA directory to  /home/username/wiendata (Y/n) Y

      Specify your prefered scratch directory, where big case.vector files
      can be stored (Recommended is your working dir., just enter RETURN 
key):
      scratch directory:

      Set scratch directory to  working directory (Y/n) Y

      Specify your program to read pdf files (default is acroread)
      (on some Linux systems use xpdf):evince

      Set PDFREADER to  evince (Y/n) Y
...
      Do you want to continue (Y/n)? Y
...
      Edit .rhosts file now? (y/N) N

username at computername:~/wiendata/TiC$ source ~/.bashrc
username at computername:~/WIEN2k$ cd ~/wiendata/TiC
username at computername:~/wiendata/TiC$ ls
TiC.struct

Note: TiC.struct you can get from TiC.tar.gz on the website or the 
WIEN2k example in the usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]

username at computername:~/wiendata/TiC$ init_lapw -b
...
username at computername:~/wiendata/TiC$ run_lapw
...
in cycle 8    ETEST: .0020103350000000   CTEST: .0147711
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc and fc_conv 1 1 1

 >   stop

Information that my help setup w2web and xcrysden:

Setting up w2web [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html ]
xcrysden install [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html ]

If you are trying to get start less quickly or must compile to apply a 
code patch:

Compiling with gfortran [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ]
Compiling with ifort [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html ]
My list of WIEN2k 18.2 patches [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ]

On 9/13/2018 9:10 PM, Chi Ho Wong wrote:
> Dear duty officer,
>
> I am trying to install Wien2K 18.2 in Ubuntu system but it fails.
>
> First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz', it is fine
>
> Then I type 'gunzip *.gz', it is also fine.
>
> *However, when I typed  'chmod +x ./expand_lapw', or 'chmod +x 
> ./expand_lapw./expand_lapw, 'it failed by showing the message 
> that './expand_lapw: No such file or directory'*
>
> Any advice to fix it? Thank you
>
> Best regards
> Roy
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