Dear users
I want to ask some trivial questions.Kindly help me out.
1) How to represent an slab structure as xcrysden only shows one unit
cell/supercell.(kindly note that i have never used octave rather i dont
know how to use it).
2) Whenever I make supercell, Should I use sample.struct file
Dear Sir
Thanks a lot for your prompt response. For my question no. 1 , I could
represent it using xcrysden also (using repeat n times). But I am
desperate to learn that how to create in octave. I have installed the
octave but dont know how to use it. I will definitely try it (will try to
find
Thanks a lot
Some fundamental concepts of surface calculations are nicely
explained in the book Density functional theory:
A practical introduction by David S. Sholl, Janice A. Steckel,
in Chapter 4: DFT calculations for surfaces of solids
Best regards,
Juergen Spitaler
tyagi at
Dear Sir,
I also want to simulate some surface properties (slab calculations) by
taking super-cell. But as a novice in this field I need a systematic
guidance. Kindly advice me some good and suitable references to start
the calculations.
Kind Regards
Mohit
hi,
The highest symmetry the
I am using gfortran, and i do not have any problem for the same system
when i replace Bi atom by Sc, but as i replace O by He, i am facing the
problem.
Most likely because you are using an editor and replacing O by He.
This is a fixed format file and you have to replace O by He.
I am
Dear friends,
I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu. The
program is using only 25%cpu. Any suggestion to increase the usage of cpu.
Should I use parallel configuration to use all four cpu.
Please excuse me to ask non-conventional type of question but please
Quoting Peter Blaha pblaha at theochem.tuwien.ac.at:
I see the following error lines.Rest seems o.k. Should I remove all files and
try again to install.
/usr/bin/ld: cannot find -lgoto
collect2: ld returned 1 exit status
make[1]: *** [lapw1] Error 1
make[1]: Leaving directory
Dear Friends,
I was working with wien2k 8.3 version on ubuntu 8.04 32 bit without any
problem. Now When I tried to install wien2k 9.0 version on ubuntu 9.04 64bit
linux , I am facing following error message when tried to ./expand_lapw.
bash: ./expand_lapw: /bin/csh: bad interpreter: No such
Quoting tyagi at barc.gov.in:
Sorry for bothering you friends, I have solved this problem out and hope that
all will work fine now.
Dear Friends,
I was working with wien2k 8.3 version on ubuntu 8.04 32 bit without any
problem. Now When I tried to install wien2k 9.0 version on ubuntu 9.04
Quoting Debojyoti Mukherjee debojyoti.kunal at gmail.com:
I am also facing same problem. Actually I am not getting any path for command
which lapw1 though echo $WIENROOT is giving correct reply and permission denied
reply for ~/.bashrc. Kindly help me also in this regard. w2web is working fine.
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