Re: [Wien] Error in Commandline: x lapw1 -band

2018-03-12 Thread Gavin Abo 
That w2web error with gfortran is due to bugs in the band.pl and scf.pl 
files.  You need to apply the fixed files given in the mailing list 
archive [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-July/026651.html , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html 
].


On 3/12/2018 10:33 PM, Lalit Mohan wrote:

During execution of band structure task
at command x lapw1 -band
i am getting following message

Commandline: *x lapw1 -band *
Program input is: *""*

At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /opt/wien2k/lapw1c lapw1.def   failed


During execution of initialize calculation i kept every parameter by default 
and my batch files seems to be OK
My DoS plot, electron density, volume optimization task were performed very 
well.
But in band structure task after generating kmesh using xcrysden
eigenvalue calculation (x lapw1 -band) gives above error massege
My version is wien2k_17.1


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[Wien] Error in Commandline: x lapw1 -band

2018-03-12 Thread Lalit Mohan 
During execution of band structure task
at command x lapw1 -band
i am getting following message

Commandline: *x lapw1 -band *
Program input is: *""*

At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /opt/wien2k/lapw1c lapw1.def   failed


During execution of initialize calculation i kept every parameter by
default and my batch files seems to be OK

My DoS plot, electron density, volume optimization task were performed
very well.

But in band structure task after generating kmesh using xcrysden

eigenvalue calculation (x lapw1 -band) gives above error massege
My version is wien2k_17.1
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[Wien] SO in 3d and 4f elements

2018-03-12 Thread delamora 
Dear WIEN2k community,
I know that spin-orbit coupling in 4d and 5d is important,
but how important is SOC for 3d and 4f elements?

Yours

Pablo de la Mora

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Re: [Wien] To install WIEN2k

2018-03-12 Thread Thahirunnisa SR 
Dear Sir,
Thank you very much for your suggestions sir  and definitely, i will follow
accordingly and get success.

On Sun, Mar 11, 2018 at 5:29 AM, Gavin Abo  wrote:

> Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS):
>
> ubuntu@ubuntu:~$ lsb_release -a
> No LSB modules are available.
> Distributor ID:Ubuntu
> Description:Ubuntu 16.04.4 LTS
> Release:16.04
> Codename:xenial
> ubuntu@ubuntu:~$ sudo add-apt-repository "deb
> http://archive.ubuntu.com/ubuntu $(lsb_release -sc) universe"
> ubuntu@ubuntu:~$ sudo apt update
> ubuntu@ubuntu:~$ sudo apt install tcsh
> ...
> ubuntu@ubuntu:~$ sudo apt install gfortran
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~/libxc$ sudo apt install autoconf
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~/libxc$ sudo apt install libtool
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~$ cd ~
> ubuntu@ubuntu:~$ wget http://github.com/xianyi/OpenB
> LAS/archive/v0.2.20.tar.gz
> ...
> ubuntu@ubuntu:~$ tar zxvf v0.2.20.tar.gz
> ...
> ubuntu@ubuntu:~$ cd OpenBLAS-0.2.20/
> ubuntu@ubuntu:~/OpenBLAS-0.2.20$ make FC=gfortran
> ...
> ubuntu@ubuntu:~$ cd ~
> ubuntu@ubuntu:~$ wget http://www.tddft.org/programs/
> octopus/down.php?file=libxc/4.0.4/libxc-4.0.4.tar.gz
> ...
> ubuntu@ubuntu:~$ tar zxvf down.php\?file\=libxc%2F4.0.4%
> 2Flibxc-4.0.4.tar.gz
> ...
> ubuntu@ubuntu:~$ mv libxc-4.0.4/ libxc/
> ubuntu@ubuntu:~$ cd libxc/
> ubuntu@ubuntu:~/libxc$ autoreconf -i --force
> ...
> ubuntu@ubuntu:~/libxc$ ./configure FC=gfortran CC=cc --prefix=$HOME/libxc
> ...
> ubuntu@ubuntu:~/libxc$ make
> ...
> ubuntu@ubuntu:~/libxc$ make check
> ...
> ubuntu@ubuntu:~/libxc$ make install
> ...
> ubuntu@ubuntu:~/libxc$ make clean
> ...
> ubuntu@ubuntu:~/libxc$ cd ~
> ubuntu@ubuntu:~$ cd WIEN2k/
> ubuntu@ubuntu:~/WIEN2k$ ls WIEN2k_17.1.tar
> WIEN2k_17.1.tar
> ubuntu@ubuntu:~$ tar xvf WIEN2k_17.1.tar
> ...
> ubuntu@ubuntu:~$ gunzip *.gz
> ...
> ubuntu@ubuntu:~/WIEN2k$ ./expand_lapw
> ...
> continue (y/n)
> y
> ...
> ubuntu@ubuntu:~/WIEN2k$ wget https://raw.githubusercontent.
> com/gsabo/WIEN2k-Patches/master/17.1/siteconfig_lapw.patch
> ...
> ubuntu@ubuntu:~/WIEN2k$ patch -b siteconfig_lapw siteconfig_lapw.patch
> patching file siteconfig_lapw
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ wget https://raw.githubusercontent.
> com/gsabo/WIEN2k-Patches/master/17.1/libxc.patch
> ...
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ patch -b libxc.F libxc.patch
> patching file libxc.F
>
> Note: Other patches at https://github.com/gsabo/WIEN2
> k-Patches/tree/master/17.1 can be applied.
>
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ cd ..
> ubuntu@ubuntu:~/WIEN2k$ ./siteconfig
> ...
> continue or stop (c/s) c
> ...
>   Selection: LG
> ...
>  Your compiler: gfortran
> ...
>  Your compiler: cc
> ...
>  Would you like to use LIBXC (that you have installed)? (y,N):
> y
> ...
>  Do you want to automatically search for LIBXC installations? (Y,n):
> Y
> ...
>  Please specify a comma separated list of directories to search! (If no
> list is entered, /usr/local and /opt will be searched as default):
> /home/ubuntu
>  Finding the required library in /home/ubuntu/libxc ...
>
> The following was found as LIBXCROOT: /home/ubuntu/xc/lib
> Is this the correct directory? (Y,n):
> n
>  Please enter the directory of your LIBXC-installation!:
> /home/ubuntu/libxc
> ...
> Selection: R
> ...
>  Real libraries=-L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas -llapack
> -lpthread
> ...
>  Current settings:
>   O   Compiler options:-ffree-form -O2 -ffree-line-length-none
>   L   Linker Flags:$(FOPT) -L../SRC_lib
>   P   Preprocessor flags   '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):-L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas
> -llapack_lapw -lpthread
>   X   LIBX options:-DLIBXC -I/home/ubuntu/libxc/include
>   LIBXC-LIBS:  -L/home/ubuntu/libxc/lib -lxcf03 -lxc
>
>   S   Save and Quit
>
>   To change an item select option.
> Selection: S
> ...
>   Shared Memory Architecture? (y/N):y
>   Do you know/need a command to bind your jobs to specific nodes?
>   (like taskset -c). Enter N / your_specific_command: N
> ...
>(y/N) N
> ...
>  Selection: Q
> ...
> A   Compile all programs (suggested)
>
>  Q   Quit
>
>  Selection: A
> ...
> Compile time errors (if any) were:
>
>
> Check file   compile.msg   in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
> ...
>Please enter the full path of the perl program: /usr/bin/perl
> ...
>  Please enter the full path to your temporary directory: /tmp
> ubuntu@ubuntu:~/WIEN2k$ ./userconfig_lapw
>
> ...
>
> On 3/9/2018 5:45 AM, Thahirunnisa SR wrote:
>
>> Dear Sir,
>>  I am a beginner as far as WIEN2k and I joined Ph.D. recently. I want
>> to install WIEN2k software using Ubuntu Linux operating system(64 bit).
>> Ubuntu provides gfortran.  So I tried to compile WIEN2k following the
>>