Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2017-01-02 Thread Peter Blaha
Yes, you should use H lattice type. This avoids rounding problems from non-integer lattice vectors, On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote: Dear Prof. Peter During the initialisation of a functionalised hexagonal 2D structure, I am getting the below message. SPACE GROUP DOES

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2017-01-02 Thread Dr. K. C. Bhamu
Thank you Prof Peter It was 1-P1 sgroup. Happy New Year !!! Sincerely Bhamu On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha wrote: > Yes, you should use H lattice type. > > This avoids rounding problems from non-integer lattice vectors, > > > On

Re: [Wien] Optic error

2017-01-02 Thread Peter Blaha
I cannot reproduce the problem. With my optic it runs smoothly and shows "normal" kmin,kmax -12 -12 -22 12 12 22 Ypu should upgrade to wien2k_16 On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote: I am using WIEN2k_13. On Wed, Dec 28, 2016

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

2017-01-02 Thread Peter Blaha
Did you use the default convergence criterium (-ec 0.0001) or a better one ? With default options these curves are the "same". On 12/29/2016 12:10 PM, Abderrahmane Reggad wrote: Dear wien users I have done the same calculation with 2 different and equivalent methods and they gave me different

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

2017-01-02 Thread Abderrahmane Reggad
Thank you Prof Blaha for your reply I have used the default convergence criterium (-ec 0.0001) and I need to use the values to get the same curve. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel:

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

2017-01-02 Thread delamora
Here you have a 0.0001Ry difference I get a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic, so my impression is that the difference that you are getting is not very relevant De: Wien en nombre de

[Wien] shifteig in wien2wannier

2017-01-02 Thread Koyel Bandopadhyay
Dear all, I am doing a wien2wannier calculation; I have a small query regarding this. When do we need to do shifteig? Is it done before/after w2w step? Please respond. Thanks in advance. regards, Koyel ___ Wien mailing list

[Wien] shifteig in wien2wannier

2017-01-02 Thread Koyel Bandopadhyay
Dear all, I am doing a wien2wannier calculation; I have a small query regarding this. When do we need to do shifteig? Is it done before/after w2w step? Please respond. Thanks in advance. regards, Koyel ___ Wien mailing list