[Pw_forum] Relaxing adatom at z-axis
yzunt at yahoo.com
Sun Oct 14 13:08:39 CEST 2012
Dear QE Users,
After series of scf calculations of adatom on graphene sheet at relatively equal distances (1.4, 1.8....) along perpendicular direction while x,y positions of adatom are fixed. Can some help explain how I can specify my input file if I want to relax the adatom in thesame perpendicular direction (z-axis). Thank you for your anticipated response
From: Cao TF <tfcao at theory.issp.ac.cn>
To: pw_forum <pw_forum at pwscf.org>
Sent: Friday, October 12, 2012 9:28 PM
Subject: [Pw_forum] Total DOS and PDOS
Dear QE users
I have tried to get the electronic structure of graphene-BNphene. The total DOS got with dos.x is perfect. The information shown in the DOS is agree with the energy band. In order to get the component of each kind of atoms. The PDOS are calculated with projwfc.x. However, there are many additional peaks in the PDOS. And the summation of PDOS is also not match the total DOS mentioned above. How to solve it ? Thank you in advance !
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