[Wien] make struct
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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
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 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
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 www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jun 18, 2013 5:01 AM, MAHDI SALMANI HIRMAND mahdisa_ri...@yahoo.com wrote: 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!
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: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D-10.796 -10.353LSTART ENDS 0.6u 0.0s 0:00.71 98.5% 0+0k 0+1032io 0pf+0w please help . ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!
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 wien2k_12 ,whith ubuntu 12.04 , 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 :WARNING: ORBITAL: 4D-10.796 -10.353 LSTART ENDS 0.6u 0.0s 0:00.71 98.5% 0+0k 0+1032io 0pf+0w please help . ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!
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 :WARNING: ORBITAL: 4D-10.796 -10.353 LSTART ENDS More than seven (!) Gd 4d electrons that leak out of the muffin tin sphere is possible only if your muffin tin radius is as small as 0.65 au. A typical Gd RMT is 2.5 au. Either you are studying GdCo3 under really extreme pressure, or your case.struct is wrong. Most likely the latter. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] make struct
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 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] FERMI - Error
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: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any help PLZ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FERMI - Error
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 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: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' -EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP INEFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any helpPLZ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
