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<p><font face="Times New Roman">Assuming you already have the
necessary Ubuntu packages installed such as:<br>
<br>
sudo apt update<br>
sudo apt install tcsh ghostscript octave gnuplot python
build-essential gcc-multilib <br>
sudo apt install rpm default-jre-headless autoconf libtool perl<br>
<br>
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:<br>
<br>
username@computername:~/WIEN2k$ ls<br>
WIEN2k_18.2_executables.tar.gz WIEN2k_18.2.tar<br>
username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar <br>
...<br>
username@computername:~/WIEN2k$ chmod +x ./expand_lapw <br>
username@computername:~/WIEN2k$ ./expand_lapw <br>
WARNING: This will expand all WIEN.tar files !!!<br>
It will overwrite all changes you have made previously in the
WIEN subdirectories<br>
continue (y/n) <br>
y<br>
...<br>
WIEN is now expanded. The shell-script commands were copied and
links created.<br>
To configure your Fortran-executables run:<br>
<br>
./siteconfig_lapw<br>
username@computername:~/WIEN2k$ tar xvf
WIEN2k_18.2_executables.tar<br>
...<br>
<br>
If siteconfig fails with a "Word too long" error", you need
siteconfig_lapw.patch [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2</a> ].<br>
<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
continue or stop (c/s) c<br>
...<br>
LG Linux (gfortran + gcc (version 6 or higher) +
OpenBlas)<br>
...<br>
Your compiler: gfortran<br>
...<br>
Your compiler: cc <br>
...<br>
Would you like to use LIBXC (that you have installed)? (y,N): <br>
N<br>
...<br>
Selection: S<br>
...<br>
Shared Memory Architecture? (y/N):y<br>
Do you know/need a command to bind your jobs to specific
nodes?<br>
(like taskset -c). Enter N / your_specific_command: N<br>
...<br>
Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and
intend to run<br>
finegrained parallel? <br>
...<br>
(y/N) N<br>
...<br>
Selection: Q<br>
...<br>
Selection: Q<br>
...<br>
Please enter the full path of the perl program: /usr/bin/perl
<br>
...<br>
Please enter the full path to your temporary directory: /tmp<br>
...<br>
username@computername:~/WIEN2k$ ./userconfig<br>
...<br>
Specify your prefered editor (default is emacs):<br>
editor shall be: gedit<br>
...<br>
<br>
Set editor to gedit (Y/n) Y<br>
...<br>
Specify your prefered DATA directory, where your cases
should be <br>
stored (for /home/username/WIEN2k, just enter RETURN key):<br>
DATA directory: /home/username/wiendata<br>
...<br>
Set DATA directory to /home/username/wiendata (Y/n) Y<br>
<br>
Specify your prefered scratch directory, where big
case.vector files<br>
can be stored (Recommended is your working dir., just enter
RETURN key):<br>
scratch directory: <br>
<br>
Set scratch directory to working directory (Y/n) Y<br>
<br>
Specify your program to read pdf files (default is
acroread) <br>
(on some Linux systems use xpdf):evince<br>
<br>
Set PDFREADER to evince (Y/n) Y<br>
...<br>
Do you want to continue (Y/n)? Y<br>
...<br>
Edit .rhosts file now? (y/N) N<br>
<br>
username@computername:~/wiendata/TiC$ source ~/.bashrc<br>
username@computername:~/WIEN2k$ cd ~/wiendata/TiC<br>
username@computername:~/wiendata/TiC$ ls<br>
TiC.struct<br>
<br>
Note: TiC.struct you can get from TiC.tar.gz on the website or
the WIEN2k example in the usersguide [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
]<br>
<br>
username@computername:~/wiendata/TiC$ init_lapw -b<br>
...<br>
username@computername:~/wiendata/TiC$ run_lapw<br>
...<br>
in cycle 8 ETEST: .0020103350000000 CTEST: .0147711<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
<br>
Information that my help setup w2web and xcrysden:<br>
<br>
Setting up w2web [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html</a>
]<br>
xcrysden install [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html</a>
]<br>
<br>
If you are trying to get start less quickly or must compile to
apply a code patch:<br>
<br>
Compiling with gfortran [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html</a>
]<br>
Compiling with ifort [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html</a>
]<br>
My list of WIEN2k 18.2 patches [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2</a> ]</font><br>
</p>
<div class="moz-cite-prefix">On 9/13/2018 9:10 PM, Chi Ho Wong
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+zx8uNvnzdWg5-6sOO0pY=3LkfKAOaqkajKYk9G19hs1CZPGQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">
<div>Dear duty officer,</div>
<div><br>
</div>
<div>I am trying to install Wien2K 18.2 in Ubuntu system but
it fails.</div>
<div><br>
</div>
<div>First I typed 'tar xvzf WIEN2k_18.2_executables.tar.gz',
it is fine<br>
<br>
Then I type 'gunzip *.gz', it is also fine.</div>
<div><br>
</div>
<div><strong>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'</strong></div>
<div><br>
</div>
<div>Any advice to fix it? Thank you</div>
<div><br>
</div>
<div>Best regards</div>
<div>Roy</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CA+zx8uNvnzdWg5-6sOO0pY=3LkfKAOaqkajKYk9G19hs1CZPGQ@mail.gmail.com"></blockquote>
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