[Wien] slab calculation

2010-09-16 Thread ty...@barc.gov.in
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

[Wien] slab calculation

2010-09-16 Thread ty...@barc.gov.in
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

[Wien] Slab calculations

2010-09-03 Thread ty...@barc.gov.in
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

[Wien] Slab calculations

2010-09-01 Thread ty...@barc.gov.in
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

[Wien] blank struct file

2010-05-17 Thread ty...@barc.gov.in
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

[Wien] core2quad processor

2009-06-18 Thread ty...@barc.gov.in
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

[Wien] Run-time problem

2009-06-17 Thread ty...@barc.gov.in
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

[Wien] (no subject)

2009-06-16 Thread ty...@barc.gov.in
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

[Wien] (no subject)

2009-06-16 Thread ty...@barc.gov.in
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

[Wien] Run-time problem

2009-06-16 Thread ty...@barc.gov.in
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.