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Ab initio Calculations Using Wien2k Code

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[Wien] mBJ+SOC Wien mailing list

[Wien] mBJ+SOC

Abderrahmane REGGAD 11:17:00

Wahid Kamal Tue, 14 Sep 2021 11:15:56 -0700 Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) an…

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[Wien] Steps to perform volume optimization of orthorhombic structure Wien mailing list

[Wien] Steps to perform volume optimization of orthorhombic structure

Abderrahmane REGGAD 11:14:00

AJAY SINGH VERMA Thu, 30 Sep 2021 01:26:39 -0700 Dear Wien2k Users, I am performing volume optimization of orthorhombic structure. There ar…

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[Wien] DOS for FSM calc - problem Wien mailing list

[Wien] DOS for FSM calc - problem

Abderrahmane Al jazairi 19:45:00

I have a trouble to calculate the DOS for FSM calculation. I have  converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the  end I …

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[Wien] AFM type II Wien mailing list

[Wien] AFM type II

Abderrahmane REGGAD 12:47:00

djamel slamnia Sat, 25 Jan 2020 03:42:25 -0800 dear wien2k user's  I got big problem to creat a structure for AFM type II  or type III…

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[Wien] What is the significance of flat bands Wien mailing list

[Wien] What is the significance of flat bands

Abderrahmane REGGAD 16:54:00

Peter Blaha Sun, 26 Jul 2020 23:30:30 -0700   Also sir what is the significance of flat bands.   Peter Blaha Flat bands along Gamma-A (along kz)…

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[Wien] Ghost band error in Na2O Wien mailing list

[Wien] Ghost band error in Na2O

Abderrahmane REGGAD 16:40:00

shamik chakrabarti Mon, 25 May 2020 02:16:48 -0700 Dear Wien2k users, I have tried to simulate total energy of…

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[Wien] After supercell, add impurity... x sgroup change space group Wien mailing list

[Wien] After supercell, add impurity... x sgroup change space group

Abderrahmane REGGAD 23:24:00

[Wien] After supercell, add impurity... x sgroup change space group Serhat Ayık Sun, 24 Jan 2021 12:32:20 -0800 Dear Wien2k users, In my …

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[Wien] Problem for the bandstructure with PBE+SOC Wien mailing list

[Wien] Problem for the bandstructure with PBE+SOC

Abderrahmane REGGAD 16:59:00

[Wien] Problem for the bandstructure with PBE+SOC Anupriya Nyayban Sat, 05 Jun 2021 01:13:23 -0700 Dear experts and users, I have calcu…

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[Wien] Correlation energy in DFT+U Wien mailing list

[Wien] Correlation energy in DFT+U

Abderrahmane REGGAD 16:17:00

[Wien] Correlation energy in DFT+U Lorenzo Mariano Fri, 11 Jun 2021 03:44:06 -0700 Dear wien2k users, I am running some DFT+U calculati…

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[Wien] How to get the good monoclinic structure accepted by Wien2k code from cif file Wien2k

[Wien] How to get the good monoclinic structure accepted by Wien2k code from cif file

Abderrahmane REGGAD 00:52:00

[Wien] Structure optimization of a monoclinic lattice shamik chakrabarti Sat, 26 Jun 2021 06:23:33 -0700 Dear Wien2k users, …

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[Wien] Problems with FM+U+SOC Wien mailing list

[Wien] Problems with FM+U+SOC

Abderrahmane REGGAD 22:38:00

pluto Fri, 24 Jul 2020 09:04:23 -0700 Dear All, I am trying to calculate a simple 4f compound with GGA+U, ferromagnetic exchange (FM) and SO…

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[Wien] How to generate SuperLattice in wien2k Wien mailing list

[Wien] How to generate SuperLattice in wien2k

Abderrahmane REGGAD 22:31:00

Rania Afif Wed, 22 Jul 2020 06:52:15 -0700 Dear users, I want to do superlattice calculations in wien2k. Is it possible? I am intending to cal…

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[Wien] How to start ferromagnetic calculation Wien mailing list

[Wien] How to start ferromagnetic calculation

Abderrahmane REGGAD 22:27:00

Peeyush kumar kamlesh Mon, 13 Jul 2020 00:54:11 -0700 Hello wien2k users, I am working on half-Heusler compounds. I have a few questions: 1. Wh…

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[Wien] Problem faced during elastic constant calculation using IReleat Wien mailing list

[Wien] Problem faced during elastic constant calculation using IReleat

Abderrahmane REGGAD 22:24:00

AJAY SINGH VERMA Wed, 24 Jun 2020 09:42:12 -0700 Dear Sir, I am working on the calculation of elastic constants by using IRelast and elast (f…

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[Wien] Anti-ferromagnetism in FeO Wien mailing list

[Wien] Anti-ferromagnetism in FeO

Abderrahmane REGGAD 20:56:00

shamik chakrabarti Tue, 23 Jun 2020 07:28:23 -0700 Dear Wien2k users, I want to simulate antiferromagnetism in FeO.…

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[Wien] Problem of using libxc 5.0.0 with WIEN2k (version 19.2) Wien mailing list

[Wien] Problem of using libxc 5.0.0 with WIEN2k (version 19.2)

Abderrahmane REGGAD 20:26:00

Gavin Abo Sat, 13 Jun 2020 14:03:06 -0700 The libxc website [1] has a new version 5.0.0, but it doesn't compile with WIEN2k (version 19.2). …

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The combination between GGA, GGA+U and mBJ-GGA to get good gap for insulator ? Wien mailing list

The combination between GGA, GGA+U and mBJ-GGA to get good gap for insulator ?

Abderrahmane Al jazairi 18:34:00

[Wien] confusion with GGA+U and mbj shamik chakrabarti Sun, 08 Mar 2020 01:11:07 -0800 Dear Wien2k users, If s…

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[Wien] WIEN2k paper for citation Wien mailing list

[Wien] WIEN2k paper for citation

Abderrahmane Al jazairi 15:11:00

Peter Blaha < pblaha@theochem.tuwien.ac.at >   11:30 (3 hours ago) to A Dear WIEN2k users, We…

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How to calculate the effective mass according to wien mailing list Wien mailing list

How to calculate the effective mass according to wien mailing list

Abderrahmane REGGAD 13:59:00

Re: [Wien] effective masse Gavin Abo Tue, 18 Nov 2014 23:08:08 -0800 I haven't calculated the effective mass with WIEN2k, but my cur…

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[Wien] Fixed spin moment calculations Wien mailing list

[Wien] Fixed spin moment calculations

Abderrahmane Al jazairi 12:37:00

Peram sreenivasa reddy   Sat, 29 Mar 2014 05:18:07 -0700 Dear WIEN2k, I am working on magnetic compound. For my system i go…

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