[Wien] make struct

2013-06-18 Thread MAHDI SALMANI HIRMAND
Dear Wien2k users, Is it possible to make struct file of Wien2k within Terminal not W2web? Yours, Mahdisa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] make struct

2013-06-18 Thread Michael Sluydts
Hello Mahdisa, You can either use a text editor and base your struct file on an existing one or use the wien2k structeditor with Octave (or Matlab) which will let you create, edit and save structures). Regards, Michael Sluydts Op 18/06/2013 12:01, MAHDI SALMANI HIRMAND schreef: Dear

Re: [Wien] make struct

2013-06-18 Thread Laurence Marks
The utility cif2struct allows you to import a cif file. Since there are many programs to view or manipulate cif files, and they are easy to edit this is what I normally do. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

2013-06-18 Thread mouhamed mahdi
Dear wien users I have wien2k_12 ,whith ubuntu 12.04 , i worke with GdCo3 structure Spacegroup: 166 (R-3m) and in lstart i got this msg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING:

Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

2013-06-18 Thread Oleg Rubel
There are not many options: * increase the Rmt (it depends on how much room do you have between Gd and Co); * lower down the Ecut energy, e.g. -10.8 Ry (I never tried below -10 Ry, but hopefully it is possible). Oleg On 18/06/2013 7:23 AM, mouhamed mahdi wrote: Dearwien users I have

Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

2013-06-18 Thread Stefaan Cottenier
iworke with GdCo3 structure Spacegroup: 166 (R-3m) and inlstart i got thismsg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and runscf-cycle with core density superposition :WARNING: Or: rerunlstart with lower E-core separation energy

Re: [Wien] make struct

2013-06-18 Thread Peter Blaha
In the new version WIEN2k_13 (coming out hopefully next week), there is a utility makestruct_lapw (based on an idea of M.Jamal), which can be used in a terminal and is very easy to use. Am 18.06.2013 12:01, schrieb MAHDI SALMANI HIRMAND: Dear Wien2k users, Is it possible to make struct

[Wien] FERMI - Error

2013-06-18 Thread mouhamed mahdi
Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1:

Re: [Wien] FERMI - Error

2013-06-18 Thread Peter Blaha
Is this a cubic structure or not ??? with cubic symmetry c/a optimization is not allowed without breaking the symmetry. Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ? Am 18.06.2013 16:09, schrieb mouhamed mahdi: Dearwien2k users i m performing a E vs C/a