[Wien] error in supercell construction for constrained DFT calculation

Dear wien2k experts I am doing constrained DFT calculation of NiO following discussion by laurence marks in the wien2k mailing list. The following steps I have done: (1) I have created usual NiO.struct file using crystal editor which is following: NiO F LATTICE,NONEQUIV.ATOMS:

[Wien] XMCD for Mn

Dear Prof Blaha and Wien2K users, Recently I was using Wien2k 12.1 for calculating the XMCD spectra of various systems. But it is well established that for Mn-atom the L23-XMCD signal has 3 peaks instead of 2. One example is shown here : (J. AM. CHEM. SOC. 2002, 124 , 9894-9898). The

Re: [Wien] XMCD for Mn

You have to couple the core hole with the open 3d shell, that is not possible with Wien, and I guess in none of the DFT codes. Check the work of Thole, van der Laan, de Groot (just search for them on Phys Rev) to learn about multipletts, then you will figure out what is going on in the

Re: [Wien] error in supercell construction for constrained DFT calculation

Dear Wasim, I am far from being an expert, but when you call supercell you shift all atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe nn has difficulties with that. Best regards, Martin Pieper Am 15.07.2013 08:55, schrieb wasim raja Mondal: Dear wien2k experts

Re: [Wien] error in supercell construction for constrained DFT calculation

Dear Martin Thanks for your reply. I have tried this shift with 0 and 2 both but I am getting same error in both cases. First time I am doing this. Please give some suggestion. Regards wasim On Mon, Jul 15, 2013 at 2:52 PM, pieper pie...@ifp.tuwien.ac.at wrote: Dear Wasim, I am

Re: [Wien] error in supercell construction for constrained DFT calculation

Why did you shift all atoms by 2 ??? Don't shift at all. (0 0 0) What did you do in the vi ... step ??? In principle you would have to assign to each Ni whether it is spin-up or dn I don't know what you want to do. If you want to simulate the AFM2 magnetic structure of NiO, use the

[Wien] Energie in SCF not converged (MBJ)

Dear Prof Blaha, - I am running wien version 12 on a machine of type dell optiplex GX520 with operating system Ubuntu . - The purpose of my calculations is to get quantity Mtot. - I am running this case (GdCo2.struct) GdCo2 F LATTICE,NONEQUIV.ATOMS: 2227_Fd-3m MODE OF CALC=RELA unit=ang

Re: [Wien] error in supercell construction for constrained DFT calculation

Dear Prof. peter Blaha Thanks for your reply. I want to calculate U from constrained DFT and for that I am going through the following example: http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf First I have made the structure of Nio.struct which is following: NiO F

Re: [Wien] error in supercell construction for constrained DFT calculation

I don't understand why you have deleted all the atoms ??? Keep them. All you should do is labelling the first Ni atom by Ni1. When doing s, it is important that you do not shift the columns to the right (use replace, not insert). When doing the init_lapw, nn and the other programs will find

Re: [Wien] Energie in SCF not converged (MBJ)

I'm not sure if mBJ is applicable to this system. It this an insulator ? I think this is a magnetic metal Anyway, maybe you need many more iterations. Stay with MSR1 and continue a couple of times. Check :DIS and :ENE How good/bad are they ? Eventually you have to live with small

Re: [Wien] XMCD for Mn

Yes, the ab initio simulation without any empirical parameters is a very tough problem. You probably need both, something like BSE in order to account properly for the e-h interaction, but also some highly correlated method to deal with the interactions within the partially occupied d-shell.

[Wien] (no subject)

Dear WIEN2k users I made the LiCoO2 calculated and it gives error after scf Error in LAPW1 'INILPW' - can not open unit: 18 'INILPW' - filename: LiCoO2.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. thanks in

Re: [Wien] (no subject)

15.07.2013 17:26, jamal sayah wrote: I made the LiCoO2 calculated and it gives error after scf Error in LAPW1 'INILPW' - can not open unit: 18 'INILPW' - filename: LiCoO2.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Maybe you have mixed

[Wien] One problem at a time

Dear Prof. Blaha, Marks, Rubel and Abo, First of all, I would like to thank your attention concerning my mpiexec_mpt problem. It is now solved. The hint was in the documentation sent by Prof. Marks and Abo (

Re: [Wien] One problem at a time

Alas, in fact you have fallen in to the trap that I was warning about with trusting sys_admins and how they expect jobs to run. If you leave things with the $PBS_NODEFILE then you will only ever be able to run a single mpi task at a time, using all the nodes you have available. You will not be

[Wien] phonons

dear users I have many difficulties to use the program frozen phonons, appears several errors like Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' - filename: multicamadasfeo0_1.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Please

[Wien] run_bandplothf problem crash for HF

Dear Wien2k users, I am running spin-polarized calculations using YS-PBE0 with the latest Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For the band calculations I asked 10 cores (.machines modified) invoking run_bandplothf -p -up -redklist -qtl Here is list of :log