[Wien] Problem in Optimization of an AFM structure

2014-01-22 Thread Muhammad Sajjad
Dear Users I am running optimization for a ternary half metallic ferromagnet at 75 doping. But I am unable to get the minimum energy point in the parabolic curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated k-points were 12 like this: symmetry operations without

[Wien] Problem with w2web

2014-01-22 Thread Naseem Hassan
Dear Laurence Marks and other members. I installed ifort compiler in system files as root and after successful installation of wien2k in home, I get this message while configuring w2web. bash: /home/masood/wien2k/w2web: /usr/bin/perl: bad interpreter: No such file or directory There are some

Re: [Wien] Problem with w2web

2014-01-22 Thread Gavin Abo
You likely need to install perl (Ubuntu: sudo apt-get install perl). On 1/22/2014 5:12 AM, Naseem Hassan wrote: Dear Laurence Marks and other members. I installed ifort compiler in system files as root and after successful installation of wien2k in home, I get this message while configuring

Re: [Wien] Problem with w2web

2014-01-22 Thread Naseem Hassan
Thanks a lot Sir. It worked like charm. On Wed, Jan 22, 2014 at 8:24 PM, Gavin Abo gs...@crimson.ua.edu wrote: You likely need to install perl (Ubuntu: sudo apt-get install perl). On 1/22/2014 5:12 AM, Naseem Hassan wrote: Dear Laurence Marks and other members. I installed ifort

Re: [Wien] Problem in Optimization of an AFM structure

2014-01-22 Thread Laurence Marks
The changes is ETEST/CTEST are not relevant, ignore them. You probably setup the cell badly, with inappropriate lattice parameters or symmetry. Use a viewer (e.g. Xcrygen) to look at it and check the interatomic distances. __ Laurence Marks Dept Mat Sci Eng

[Wien] find minimum

2014-01-22 Thread MAHDI SALMANI HIRMAND
Dear Prof. Blaha, Please let me know why there is not a program for finding minimum of c/a or b/a ratio with Wien2k Package when we optimize c/a or b/a. eplot program can show curve of Energy Vs. c/a but it doesn't find minimum of c/a. Please guide me With best Mahdi

Re: [Wien] Problem with w2web

2014-01-22 Thread Gavin Abo
Yes, in the future, this type of question should be asked in the xcrysden mailing list [http://www.xcrysden.org/XCrySDen.html#mailing-list]. However, it should be fairly obvious what is wrong. It cannot find the libXss.so.1 library, so you need to install it with sudo apt-get install libXss1

[Wien] *dn files created and read in paramagnetic calculation

2014-01-22 Thread backes
Dear all, I noticed that for paramagnetic calculations with orthorhombic unit cell and sometimes also for tetragonal unit cell Wien2k seems to work with Spin-down files. I use Wien2k v.13, example system is orthorhombic FeSe, nonmagnetic/nonspinpolarized calculation. All values initialized to

Re: [Wien] Problem with w2web

2014-01-22 Thread Naseem Hassan
Dear Sir, Sorry for becoming greedy. Thanks a million. Your's Obediently Naseem On Wed, Jan 22, 2014 at 9:25 PM, Gavin Abo gs...@crimson.ua.edu wrote: Yes, in the future, this type of question should be asked in the xcrysden mailing list [http://www.xcrysden.org/XCrySDen.html#mailing-list].

Re: [Wien] *dn files created and read in paramagnetic calculation

2014-01-22 Thread Peter Blaha
No, wien2k does NOT use *dn files in a non-spinpolarized calculation. Therefore you either do not see these files, or if present, they are empty (some programs test if such a file is non-empty, therefore they may be present). As you noticed, the only exception are the *rspdn and vspdn_st files,