On 11/14/2013 06:55 AM, Suresh A wrote: > i increase gradually > ecutoff value 50 to 100 by step by step I missed this part in your mail, Sorry ! You can safely continue with your last Ekincutoff value.
Last-word : Your initial lattice constant value is already very close to experimental one. So, you should expect only "little" change (in your case it is %98) in lattice parameters. Your final cell-vectors make sense. Sava? A?DUK Research Assistant Karabuk University Physics Department
