[Wien] please help!

2016-03-22 Thread Nacir GUECHI
Hi Dear all.  I did experimental research and simulation of solid materials: FeNi, FeNiCo, AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate  the structural , elastic, electronic and optical properties of some recently developed solid materials. i downlaoded the latest version of

Re: [Wien] BSE

2016-03-22 Thread Peter Blaha
Hard to say. Please note: BSE is run only once (or a few times to check convergence), but no scf cycle and in particular no structure optimization. Thus TIME is usually not so much of a problem, but it is "quality" of computer. A 16 atom cell for BSE needs probably huge memory and you may

Re: [Wien] BSE

2016-03-22 Thread Yundi Quan
Thanks. On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha wrote: > Hard to say. > > Please note: BSE is run only once (or a few times to check convergence), but > no scf cycle and in particular no structure optimization. Thus TIME is > usually not so much of a problem,

[Wien] error in calculation

2016-03-22 Thread bhat tahir
dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -3.72923 E-top -200.0 i want to know where to adjust this energy.. ___ Wien mailing list

Re: [Wien] Error during optimization of spinel compound CoFe2O4

2016-03-22 Thread Nacir GUECHI
Hi.I think this is due to the following factors: - set  RMT reduction to -1% and mixing factor to 0.1 my greetings ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria

[Wien] Error during optimization of spinel compound CoFe2O4

2016-03-22 Thread GM RAI
Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes

Re: [Wien] BSE

2016-03-22 Thread Peter Blaha
I updatedwww.wien2k.at/reg_user For BSE the same conditions apply as for the NCM code. Please be aware, BSE requires even for the simplest systems a big cluster with 64-512 cores and you really need to know how to install and run big mpi parallel programs. The documentation is quite

Re: [Wien] BSE

2016-03-22 Thread Yundi Quan
I have a unit cell with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha wrote: > I updatedwww.wien2k.at/reg_user >

Re: [Wien] error in calculation

2016-03-22 Thread Tomas Kana
Dear Bhat Tahir,  The problem can be in your case.in1 file.  Will you first try the suggested solutions at  http://www.wien2k.at/reg_user/faq/qtlb.html  HTH  Tomas  -- Původní zpráva -- Od: bhat tahir Komu: wien@zeus.theochem.tuwien.ac.at Datum:

[Wien] Error in LAPWdm

2016-03-22 Thread mitra narimani
Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : "