![[Wien] Ghost band error in Na2O](https://lh3.googleusercontent.com/blogger_img_proxy/AEn0k_va5qeN7hjFAlZk4i09tKPY5DJdyQO2dwUFlSjo7f6U74osSy16tzZCxUJVMolhuqNpQoNQAL-CoY8Hb2cDq19Fz76moEk-BXg39CRrDBQWghBfm5l-h0Y=w640)
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[Wien] Ghost band error in Na2O
shamik chakrabarti Mon, 25 May 2020 02:16:48 -0700 Dear Wien2k users, I have tried to simulate total energy of…
Read more![[Wien] Error during abc & gamma (4D) optimization of a monoclinic system](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEgvARKz3GwTOAj2PYklvZjqinqLEoZheFVGTQONZzGn-btO8ewy4ozQScp6GNHCCda5hoWsPhRmFQAkNo08uTunbO9X0PwVSltoIhWb4gK3oEhF6hgFSfy6uoHPUO-jUXJYrpHnqRLdS_pI/w640/monoclinic.png)
Structural Calculations
[Wien] Error during abc & gamma (4D) optimization of a monoclinic system
shamik chakrabarti Sun, 23 Aug 2020 10:42:48 -0700 Dear wien2k users, During 4D optimization of a monoclinic syst…
Read more![[Wien] Calculating x kram with intra-band contribution](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiw2dAmKiL4qQBUJiiwPu0-6FltiVIhM0vmCLBc3yn7O48_goyYgcO_MssLtA54-WtEDC6lbVemKFSqneyv3xlvPlwsXQFn6NedjSRjkxejLM1MTO_oNZE_zb4pQ7yTFv_iCZakHew30q4x/w640/Intraband%252BContributions.jpg)
Problems and Solutions
[Wien] Calculating x kram with intra-band contribution
Chukwuemeka Okoye Sat, 08 Aug 2020 16:25:53 -0700 Dear all, I am trying to calculate optical properties for a spin polarized half-metal. x opti…
Read more![[Wien] Be doping in hBN](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEj2YUj8r7T7egkU6OetN-REKL95nwJJDZxBE1I0wgH74wuVp6ORpHK-LE1wlCWob6Jec9OtZBBSAVPobX3Eina1UmKFvhQ041KN5q5UWNMkar9I0T7ZeX-IR8JNfMJFH8_2ObeiSrWFHYnc/w640/1565166998_Hexagonal_Boron_Nitride_Nanopowder_2.1.jpg)
Problems and Solutions
[Wien] Be doping in hBN
Neeraj Kulhari Sun, 26 Jul 2020 22:54:11 -0700 Namaskar Sir, Parameters: a=2.50 b=2.50 and c=15 space group :194 without Spin Orbit coupling I …
Read more![[Wien] Problems with FM+U+SOC](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEizO1bYLWYNYMjEJBBc_LmrxmqB1HqjgCW5jZ9FclcKk3NNu0mDm_5VsPegjK5dGgbEZ2NlVFCHo3YS8CV9dwV1FUgOTkK0nCIlsebstA9PBCJxYgNd0JiMx16f19xgaaWamap5X7Y52QM1/w640/Color-online-Total-energy-vs-lattice-constant-a-for-FM-and-AFM-UO-2-12-atom-cell.png)
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[Wien] Problems with FM+U+SOC
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…
Read more![[Wien] Space group change during running x sgroup](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEj8-qfw7aRirGR3vlhoF-SOY4k3iPyRw0ZvdxUIvt6CL89RmBbdRLvTGkDbipdGYC4BlfCzCmgVp4UE_P6kjUSC25V68YwhdV6CJKVNsjw6i1dHO5zEGonJrIXaqn0qKrZQhvaRzylf2XE7/w640/spacegroup.png)
Structural Calculations
[Wien] Space group change during running x sgroup
Peeyush Kumar Kamlesh Thu, 23 Jul 2020 13:04:27 -0700 Dear Wien2k users, Greetings! I am working on XYZ half-Heusler compounds with space group…
Read more![[Wien] Problem faced during elastic constant calculation using IReleat](https://blogger.googleusercontent.com/img/b/R29vZ2xl/AVvXsEiFQ4AUyoQR145TbCeuhcMoJ1w4Jvh4nP-JvXJqtCV6-7MzPZZ1BHPfspsE-zoy4SMjfksHZH6JUnQeTPCdW8mN9ScP0OSU418RUY5LW_7S4okjkG8ijMs55cJm8RUvjnsk2loXiAwNTx12/w640/IRE+ELAST.png)
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[Wien] Problem faced during elastic constant calculation using IReleat
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…
Read more![[Wien] Anti-ferromagnetism in FeO](https://lh3.googleusercontent.com/blogger_img_proxy/AEn0k_tXq7zlYyd5jehvzN41j-r5O9bnQagFrrEW13rQbOZNNuQe93kieqLqhrhTiKIAgRQtDSY6F977kc8Yia5haHdTqQV542GSIkY3BPe9HXg=w640)
Wien mailing list
[Wien] Anti-ferromagnetism in FeO
shamik chakrabarti Tue, 23 Jun 2020 07:28:23 -0700 Dear Wien2k users, I want to simulate antiferromagnetism in FeO.…
Read more![[Wien] Query regarding structure optimization](https://4.bp.blogspot.com/-O3EpVMWcoKw/WxY6-6I4--I/AAAAAAAAB2s/KzC0FqUQtkMdw7VzT6oOR_8vbZO6EJc-ACK4BGAYYCw/w640/nth.png)
Problems and Solutions
[Wien] Query regarding structure optimization
shamik chakrabarti Sun, 21 Jun 2020 00:02:48 -0700 Dear Wien2k users, I have two queries; (1) Should we have to do force minimization *s…
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Problems and Solutions
[Wien] Structure relaxation for WO3 with atomic insertion from wien mailing list
Israel Omar Perez Lopez Sun, 14 Jun 2020 12:27:17 -0700 Dear Wien2k experts I am trying to do structure relaxation for WO3 with Li+ insertion fo…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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