[Wien] Different convergences in Non-SP and SP methods

2016-12-29 Thread Abderrahmane Reggad
Dear wien users I have done the same calculation with 2 different and equivalent methods and they gave me different results as it's shown in the joined picture. 1- Non Spin Polarized calculation GGA using the command run_lapw 2- Spin Polarized calculation GGA using the command runsp_c_lapw This

Re: [Wien] Different convergences in Non-SP and SP methods

2016-12-29 Thread Abderrahmane Reggad
Here is the picture https://3.bp.blogspot.com/-nQPv4kYEP6E/WGTv3rUyu_I/B6s/XBiwlkWG7oIeG73NeliKhvwaTzqYHrlsQCEw/s640/E-V-Plot2.png -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

[Wien] Fwd: Ghost band error in volume optimization of TiO2

2016-12-29 Thread shamik chakrabarti
-- Forwarded message -- From: shamik chakrabarti Date: Wed, Jul 27, 2016 at 8:01 PM Subject: Ghost band error in volume optimization of TiO2 To: A Mailing list for WIEN2k users Dear wien2k users, I have tried to optimize the volume of TiO2 (anatase) by st

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

2016-12-29 Thread Peter Blaha
Your struct file is wrong. The RMTs are much too small. Ang -- Bohr ??? On 12/29/2016 01:39 PM, shamik chakrabarti wrote: -- Forwarded message -- From: *shamik chakrabarti* mailto:shamik...@gmail.com>> Date: Wed, Jul 27, 2016 at 8:01 PM Subject: Ghost band error in volume optim