[Wien] help

2016-06-27 Thread ADIL ES-SMAIRI
= 1 'SELECT' - E-bottom -1.92726 E-top -200.0 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -1.92726 E-top -200.0 thank you. -- Adil ES-SMAIRI PhD Student at university of Sultan

[Wien] help

2016-06-01 Thread ADIL ES-SMAIRI
this problems.and thank you -- -------- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - __

[Wien] Optimisation 4D

2016-05-21 Thread ADIL ES-SMAIRI
wit a element anteferomagnetique. cordially -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992

[Wien] optimisation 4 D

2016-05-09 Thread ADIL ES-SMAIRI
Dear,Dr Blaha. I have a question concerning the 4D optimization in wien2k it is run under WIEN2k 2014 if yes what is the procedure. Cordially -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement

[Wien] Problem with energy band gap

2016-04-20 Thread ADIL ES-SMAIRI
Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct band gap but,when I do the calcul with GGA+U and MBJ the calcul show that CuO is a metallic element.how to solve this problem. cordially -- Adil ES-SMAIRI