Re: [Wien] MAE ERROR

Reason might be RMT radiuses are not good. Please make sure all individual init_lapw steps properly done without any error (do it from w2web). > > On Aug 30, 2019 at 20:13, (mailto:nileemasharma...@gmail.com)> wrote: > > > > > Thank you Tuvshin for

Re: [Wien] MAE ERROR

Thank you Tuvshin for your suggestion. But while using the low symmetry structure another error occurred!! I tried to use low symmetry 1_P1 structure in which I was unable to proceed beyond "x lapw2 -so -up/-dn" with an error "LAPW2: semi-core band ranges too large." How can I solve this issue?? B

Re: [Wien] MAE ERROR

Seems the main reason of bias in MAE calculation is you used very high symmetry in struct. It is recommended to run initso_lapw first to ensure our struct symmetry is lowest or just use lowest symmetry with P_1 (means doesn’t group any atoms). When we use high symmetry, struct

[Wien] MAE ERROR

Dear P. Blaha and WIEN2k users, I am new to WIEN2k and using 18.2 version of it. I am trying to apply force theorem to calculate MAE, by applying SOC in 100 and 001 directions for spinpolarized hexagonal system. I followed following steps for Force theorem -took scf converged file to new directory.

Re: [Wien] MAE calculation-lack of the same symmetry like crystal structure.

Hi, I can see from your table that the differences get smaller with increasing k-mesh. I suspect that the shifting of the k-mesh may cause the problem (and these problems get smaller when the k-mesh is increasing). Please check with non-shifted (gamma centered) k-meshes. Regards On 11/21/

[Wien] MAE calculation-lack of the same symmetry like crystal structure.

Dear Prof. Peter Blaha and wien2k users, excuse me for seed this message twice again because this problem is so important for me and I am very very very looking forward for your reply!!! I try to calculate the MAE of two-layer Co2FeAl film with total energy method as mentioned in sever

[Wien] MAE calculation

I have been calculating MAE using WIEN2k. I have done the followings, --- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction

[Wien] MAE

Dear Dr. Pieper and Dr. Blaha, Thank you very much for your answers. I'll try to use your advises. Best regards, Irina -- next part -- An HTML attachment was scrubbed... URL:

[Wien] MAE

Dear Irina, I did not see this when I first answered your question, but now I do have the impression that you try to follow the experimentlists way to point the magnetization in some direction: you apply a field (of 9 T, from your SC Nb-magnet) along that direction. Note, however, that this will N

[Wien] MAE

The "orb" step produces a file case.vorbup/dn, but this file is used only when you specify -orb/-orbc for runsp. Am 20.04.2011 20:02, schrieb ? ??: > Dear Dr.Blaha and WIEN2K users, > > May be, I have to specify my actions step by step. > > 1) After init.calc. I made case.inorb file

[Wien] MAE

Dear Irina, I myself never really tried to calculate the MAE, so take this with a grain of salt and take replies of people with real experience more serious than this:

[Wien] MAE

Dear Dr.Blaha and WIEN2K users, I'm beginner user of Wien2k. For my scientific job I need to calculate Magnetocrystalline Anisotropy energy (MAE) of magnetite Fe3O4. I have read "User Guide" and "Orbital package in WIEN" (P.Novak, 2002), but I don't understand, how to do this calculations. May be

[Wien] MAE

Dear Dr.Blaha and WIEN2K users, May be, I have to specify my actions step by step. 1) After init.calc. I made case.inorb file with external field 3 2 0 BROYD 0.3 2 1 2 3 1 2 9. 0. 0. 1. 2) Then I ran single program called "orb" 3) After that, I ran SCF calculations I think, that result of th

[Wien] MAE

Dear all, I'm beginner user of Wien2k. For my scientific job I need to calculate Magnetocrystalline Anisotropy energy (MAE) of magnetite Fe3O4. I have read "User Guide" and "Orbital package in WIEN" (P.Novak, 2002), but I don't understand, how to do this calculations. I'll be?very?appreciate?if you

[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, Thank you for your suggestion about calculating MAE. I adopt it and successfully create the case.struct file using P1 symmetry. But when I used the w2web to initialize the calculation of a cubic system, the kgen program produces only 2052 k-point since I specified the divi

[Wien] MAE of Co hcp

Thank you very much for your suggestions! On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha wrote: > No, you are NOT using P1 symmetry (but you have 24 symops.) > > As I said, you have to find a "common" symmetry for all your cases. Your > struct file definitely > does not do this. > > If you are unab

[Wien] MAE of Co hcp

No, you are NOT using P1 symmetry (but you have 24 symops.) As I said, you have to find a "common" symmetry for all your cases. Your struct file definitely does not do this. If you are unable to manage this by yourself, eventually you may have to use a trick like "adding a 3rd atom at some arbi

[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, With your suggestion, I recalculate the hcp Co in P1 symmetry with experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in (001), (100) and (010) direction. But I find that the energy in (100) is large than (001) and that in (010) is smaller than (001).

[Wien] MAE of Co hcp

Dear Prof. Peter Blaha, Thank you for your suggestion. So if I use the space group P1 for all the cases, it will be ok just for more cpu time. On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha wrote: > If you change the k-mesh, you need to recalculate also lapw1. > > However, the proper approach is

[Wien] MAE of Co hcp

Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polari

[Wien] MAE of Co hcp

If you change the k-mesh, you need to recalculate also lapw1. However, the proper approach is to find a symmetry (usually the "lower" one), which accommodates both directions of the magnetization (usually you can run also the "higher" symmetry case with the low symmetry). Run already the non-SO

[Wien] MAE sum of eigenvalues

Dear Jihoon Park, sum of eigenvalues is the last line in case.scf2up/dn you find it by grep :SUM case.scf2up/dn Regards Pavel On Fri, 20 Nov 2009, ??? wrote: > Dear WIEN2k users, > > > I am trying to calculate MAE for MnBi. > My understanding is that the difference of eigenvalue sums of easy and

[Wien] MAE sum of eigenvalues

Dear Jihoon Park, ?? These SUM values are in case.scf2up & case.scf2dn grep :SUM case.scf2up grep :SUM case.scf2up add them for each direction then substract the results Best wishes Bothina --- On Sat, 11/21/09, ??? wrote: From: ??? Subject: [Wien] MAE su

[Wien] MAE sum of eigenvalues

Dear WIEN2k users, I am trying to calculate MAE for MnBi. My understanding is that the difference of eigenvalue sums of easy and hard axes is the MAE. I found the following in another question. "you converge calculation without s-o, then run lapwso, lapw2up/dn for two M directions and take the d

[Wien] MAE

ons, but with the same input number of k points , > I got diffrent > k-list ( same k mesh), the question is why? and how can I unify this list to > calculate the MAE ? > > Thanks > Bothina? > > --- On Thu, 9/17/09, bothina hamad wrote: > > From: bothina hamad &g

[Wien] MAE

Dear Prof. Pavel Novak, So you mean that to have the new structure files using symmetso for 001 and 100, and use the k list generated by one of them in SO calculations for both 001 and 100. In this case one keeps the basis set fixed and just examine how the magnetization dir

[Wien] MAE

ina hamad wrote: > > From: bothina hamad > Subject: [Wien] MAE > To: "A Mailing list for WIEN2k users" > Date: Thursday, September 17, 2009, 6:37 PM > > Dear users, > ??? I am performing spin-orbit coupling calculations to calculate > the magnetocrystal

[Wien] MAE

, but with the same input number of k points , I got diffrent k-list ( same k mesh), the question is why? and how can I unify this list to calculate the MAE ? Thanks Bothina? --- On Thu, 9/17/09, bothina hamad wrote: From: bothina hamad Subject: [Wien] MAE To: "A Mailing list for WIEN2k

[Wien] MAE

Dear users, ??? I am performing spin-orbit coupling calculations to calculate the magnetocrystalline anisotropy energy. So does it make sence to obtain two different number of k points after initialization for 001 and 100 dirction for the same k-mesh? Best regards Bothina