Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved.
Thanking you
Indranil
On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo wrote:
> In your .bashrc, check if you have:
>
> XCRYSDEN_TOPDIR=/usr/share/xcrysden
> XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
> export XCRYSDEN_TOPDIR
In your .bashrc, check if you have:
XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR
If not, you might try that. Make sure you kill and restart w2web after
making the change to .bashrc.
If that doesn't work, it may be
yes sir. still the problem is there. No issue sir I can manually see the
structures.
Thanking you
Indranil
On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha
wrote:
> Did you do the killing and restart of w2web ???
>
> Am 29.04.2019 um 14:24 schrieb Indranil mal:
> > By using the command line
Did you do the killing and restart of w2web ???
Am 29.04.2019 um 14:24 schrieb Indranil mal:
By using the command line "xcrysden --wien_struct case.struct" I can see
the structures and the view structure button is also showing in w2web.
But When click on the view structure button "Requires
By using the command line "xcrysden --wien_struct case.struct" I can see
the structures and the view structure button is also showing in w2web. But
When click on the view structure button "Requires X-Windows system ... "
message is coming.
Thanking you
Indranil
On Fri, Apr 26, 2019 at 11:02 AM
change into a directory where you have a case.struct file.
Can you open it using:
xcrysden --wien_struct case.struct
If yes, then xcrysden is properly installed. If you do not see the view
structure button in w2web, you have to kill w2web and restart it again:
ps -ef|grep w2web # this
I have followed your suggestion and it is working except the xcrysden is
not linked, can not view structures.
dps@dps-lab:~$ whereis xcrysden
xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
/home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
I suggest that you first do only the sequential installation.
For this (and for your hardware) you don't need mpi, scalapack or elpa.
Change into SRC_lapw0 and inspect the compile.msg file in more detail.
You may see more informative messages then what you posted.
You can also recompile
I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04 LTS. I
have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c compiler and my
settings for compiler/Linker , Libraries are as followed
Current settings:
O Compiler options:-ffree-form -O2 -ffree-line-length-none
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