Re: [Wien] Help on AFM Structure

t with the MOST simple possibilities and then gradually test more complicated ones. On 01/20/2014 09:24 AM, Chinedu Ekuma wrote: > Dear Peter, > The original structure was a CXZ structure but for the AFM calculations, > I made all the multiplicity to be 1 and then after that, running x &

Re: [Wien] Help on AFM Structure

, Peter Blaha wrote: From where did you get the structure ?? It is really P1 ?? Did you remove the  the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,...  ??? Maybe there is some rounding error in the positions which prevents higher symmetry ?? On 01/20/2014 08:55 AM, Chinedu Ekuma wrote: > Dear Pe

Re: [Wien] Help on AFM Structure

each Fe site (and nm for Ga). For visualisation you may create a struct file where you rename your atoms to Co, Ni,, so that you can distinguish them in xcrysden and then you can see how to arrange the magnetic moments to get them in a specific order. On 01/19/2014 01:41 AM, Chinedu Eku

Re: [Wien] Help on AFM Structure

y a series of magnetic orderings. In the second case, it must be done with care (same cell and space group) because the energy differences between two magnetic states can be quite small (few meV). Cheers Xavier Le 1/19/2014 2:25 PM, Chinedu Ekuma a écrit : Hi Rocqueflte, >Thank

Re: [Wien] Help on AFM Structure

Relativity-NCM.pdf Best Regards Xavier Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit : Dear All, >I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated. > > > > Thanks. >C.  Ekuma > >  >  > >

[Wien] Help on AFM Structure

Dear All, I am trying to construct a collinear AFM structure from the attached file. Please, any help will be greatly appreciated.  Thanks. C.  Ekuma case.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeu

[Wien] Calculation of Oscillator Strength

Dear WIEN2k Users, I am interested in investigating the oscillator strength in some materials. Can someone kindly guide me how this can be achieved within the WIEN2k? Thank you very much for your assistance in advance. C. Ekuma _

[Wien] problems in band structure

Hi, For the band structure with spin-orbit and orb, I always use this trick. ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -band -c -up -orb -p?x lapw2 -band -qtl -c -up -so -p In essence, your missing? -band in x lapwso -c -up -orb -p. Best of luck. ? Regards Chinedu

[Wien] problems in band structure

Hi, For the band structure with spin-orbit and orb, I always use this trick. ?x lapw1 -band -c -up -orb -p ?x lapw1 -band -c -dn -orb -p ?x lapwso -band -c -up -orb -p ?x lapw2 -band -qtl -c -up -so -p In essence, your missing? -band in x lapwso -c -up -orb -p. Best of luck. ? Regards Chinedu

[Wien] (no subject)

Hi, With this information, definitely, nobody can help you. You have to provide detailed information of the structure and the exact error that occurs. Best of luck. Regards Chinedu Ekuma? Ekuma?? ? ...The Ways of God are Mysterious ??? As Always I

[Wien] structeditor load struct problem with octave

Dear Lucy, Please, provide your struct file and specify exactly what you want to do. Or are you using the same Pb struct file? ? Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University

[Wien] mbj and SO conflict?

_.grr file and follow the steps in the UG. Remember to use the PRATT mixing. Best of luck. Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University??? ...The Ways of

[Wien] thin films

0. ?? 4 ?1 0 0 0. ?0-1 0 0. ?0 0 1 0. ?? 5 -1 0 0 0. ?0 1 0 0. ?0 0 1 0. ?? 6 ?0-1 0 0. -1 0 0 0. ?0 0 1 0. ?? 7 ?0 1 0 0. ?1 0 0 0. ?0 0 1 0. ?? 8 ? Regards? Chinedu Ekuma

[Wien] Iterative Perturbation Theory

Dear Wien2k Users, I was just wondering if Iterative Perturbation Theory (IPT) is implemented in wien2k. If so, which routine uses it and what is the flag to turn it on? ? Regards? Chinedu Ekuma? Ekuma -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] Problem Running Parallel Job

.040s 0:00.28 25.0%??? 0+0k 0+0io 0pf+0w :ENERGY convergence:? 0 0 .016986205000 :CHARGE convergence:? 0 0.0001 .2566193 ec cc and fc_conv 1 0 1 ? Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Lo

[Wien] Problem Running Parallel Job

t;.machines #example for k-point parallel lapw1/2 set i=1 while ($i <= $aa[1] ) echo -n '1:' >>.machines head -$i .machines_current |tail -1 >> .machines @ i ++ end echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines #define here y

[Wien] Error in Parallel Optical Calculations

Dear Dr. Ong, Thanks for your advice. Everything works fine now. ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University

[Wien] Error in Parallel Optical Calculations

ll be highly appreciated ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University??? -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Problem Plotting Bandstructure

. -- ** Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachme

[Wien] case.klist_band

Dear Dr. Blaha, kindly disregard my question as I have figure it out how to do that using xcrysden. Thanks and bye. On Sat, Jul 9, 2011 at 10:02 PM, Chinedu Ekuma wrote: > Dear Dr. Blaha, > Since wien2k does not have the template for generating the k mesh for > plotting band struc

[Wien] case.klist_band

. * Regards*?* *Chinedu Ekuma Ekuma* Dept. of Physics and Astronomy 202 Nicholson Hall, Tower Dr Louisiana State University Baton Rouge, LA 70803-4001 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/piperm