Re: [Wien] The results of the 2Doptimize package

2017-01-10 Thread Abderrahmane Reggad
Thank you Prof Laurence for the information I have been knowing how to do that before until finding a converse statement in the guide of the 2Doptimize package that have confused me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144

Re: [Wien] The results of the 2Doptimize package

2017-01-10 Thread Abderrahmane Reggad
Thank you Prof Blaha This is what I did until I found in the guide of the 2Doptimize package to uncomment this line for the SP case it would be confusing for me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Laurence Marks
I think this email thread is going on a bit too long -- and Peter has already answered everything needed. You have to think for yourself. You are fitting some set of energies by a polynomial in 2D. If you make the order of the polynomial too large, you will end up with garbage. Read, for

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Peter Blaha
NO !!! You should NOT comment this line. The extrapolation lines are ok for both non-spinpolarized and spinpolarized calculations. Am 09.01.2017 um 22:05 schrieb Nacir GUECHI: u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad. with best wishes.

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad
Thank you very much Dr Guechi for your help Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien mailing list

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Nacir GUECHI
u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.with best wishes. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad
Thanks De Ghechi for your answer But I didn't the statement to uncomment this line only for SP case according the guide of 2Doptimize.job from this link http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Nacir GUECHI
Hi.it's a recommended option: "use charge extrapolation" but isn't necessary. so, try with both and compare results.  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria

Re: [Wien] The results of the 2Doptimize package

2017-01-09 Thread Abderrahmane Reggad
Dear again For the Optimize.job script as for the 2Doptimize.job script it's necessary to uncomment the following line for spin-polarized case : # recommended option: use charge extrapolation *clmextrapol_lapw --> # **clmextrapol_lapw* if (-e NiS-afmI-opt2D_E09.clmup && \ ! -z

Re: [Wien] The results of the 2Doptimize package

2017-01-08 Thread Abderrahmane Reggad
Thank you Prof Blaha for these guidelines . They will be of great benefit for me. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien

Re: [Wien] The results of the 2Doptimize package

2017-01-07 Thread Peter Blaha
VERY WRONG ANSWER You have to make sure, that your calculations yield reliable results, which you can trust. Don't look at a final number (lattice parameter), look at ALL your energies of ALL structures. (grepline :ENE '*scf */*scf' 1) Is there ONE clear minimum ? Are there multiple

Re: [Wien] The results of the 2Doptimize package

2017-01-07 Thread Abderrahmane Reggad
Thank you Dr Guechi for your answer Now how to solve this problem Iteration 23 WSSR: 5.95105e-25 delta(WSSR)/WSSR : -0.343082 delta(WSSR) : -2.0417e-25 limit for stopping : 1e-05 lambda : 1.12698e+07 resultant parameter values a1 = -1536.32 a2

Re: [Wien] The results of the 2Doptimize package

2017-01-07 Thread Nacir GUECHI
Hi.use the order fit, that done results close to experimental data.  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des

Re: [Wien] The results of the 2Doptimize package

2017-01-07 Thread Abderrahmane Reggad
I have found in which file I get the optimal values of the lattice parameters but the question is now what's the best fit order to use. There are big differences between the result of different fit orders # Order of fit 3 a0= 6.60816 , c0= 10.1455 bohr a0=

[Wien] The results of the 2Doptimize package

2017-01-04 Thread Abderrahmane Reggad
Dear wien users I have optimized an hexagonal structure with the package 2Doptimize and I want to know in which file we find the optimal values of the volume V and the ratio c/a. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL