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] Optic error

2016-12-28 Thread GOUTAM KUMAR GUPTA
I am using WIEN2k_13. On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha wrote: > Is this with WIEN2k_13 or WIEN2k_16 ?? > > If it is WIEN2k_16, I'd need your struct file (sent to my private email). > > Regards > > > On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: >

Re: [Wien] Optic error

2016-12-28 Thread Peter Blaha
Is this with WIEN2k_13 or WIEN2k_16 ?? If it is WIEN2k_16, I'd need your struct file (sent to my private email). Regards On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property

Re: [Wien] OPTIC error

2013-04-15 Thread prasenjit roy
Dear Prof Blaha, Thank you very much for your reply and debugging the problem in this case. As you rightly suggested, I made the changes in the files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an extra -C tag. It showed there were a problem in creating