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@computername:~/WIEN2k$ ls
WIEN2k_18.2_executables.tar.gz WIEN2k_18.2.tar
username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar
...
username@computername:~/WIEN2k$ chmod +x ./expand_lapw
username@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@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@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@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@computername:~/wiendata/TiC$ source ~/.bashrc
username@computername:~/WIEN2k$ cd ~/wiendata/TiC
username@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@computername:~/wiendata/TiC$ init_lapw -b
...
username@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
