[Pw_forum] Fwd: au111 surface

r constructing it. The code is free. In addition, >> you can search the web to find its cif file and use it in Avogadro, if you >> don't want to do it by hand. >> >> >> >> >> Regards >> >> David Foster >> >> Ph.D. Student of Chemis

[Pw_forum] Fwd: au111 surface

> On Sat, 4/19/14, raha khalili wrote: > > Subject: [Pw_forum] Fwd: au111 surface > To: "PWSCF Forum" > Date: Saturday, April 19, 2014, 3:45 AM > > Dear QE users > > I want to construct Au111 surfaces. But my > output file seems to be incorrect.

[Pw_forum] Fwd: au111 surface

; don't want to do it by hand. >> >> >> >> >> Regards >> >> David Foster >> >> Ph.D. Student of Chemistry >> >> >> On Sat, 4/19/14, raha khalili wrote: >> >>

[Pw_forum] Fwd: au111 surface

Dear Raha Sorry, I only used Windows version, and didn't install on linux. Regards David Foster Ph.D. Student of Chemistry On Mon, 4/21/14, raha khalili wrote: Subject: Re: [Pw_forum] Fwd: au111 surface To: "PWSCF Forum" Date: Monday

[Pw_forum] Fwd: au111 surface

/19/14, raha khalili wrote: Subject: [Pw_forum] Fwd: au111 surface To: "PWSCF Forum" Date: Saturday, April 19, 2014, 3:45 AM Dear QE users I want to?construct?Au111 surfaces. But my output file seems to be incorrect. Could you help me for it? Input:? ? calculatio

[Pw_forum] Fwd: au111 surface

Dear Masoud and Ari Thanks a lot for your reply and suggestions. Regards On Sat, Apr 19, 2014 at 3:53 PM, Masoud Nahali wrote: > Dear Khadije > > 1. For ibrav=0 you should specify the lattice parameter celldm(1) or "a" > and not all celldms. > 2. If you study a surface why you have used the

[Pw_forum] Fwd: au111 surface

Dear QE users I want to construct Au111 surfaces. But my output file seems to be incorrect. Could you help me for it? Input: calculation = 'relax' restart_mode='from_scratch', prefix='au', tprnfor = .true. pseudo_dir = '/home/khalili/espresso-5.0.2/pseudo', outdir='./'

[Pw_forum] Fwd: au111 surface

Dear Khadije 1. For ibrav=0 you should specify the lattice parameter celldm(1) or "a" and not all celldms. 2. If you study a surface why you have used the smallest vector for the z-direction ? in this way you have made a cage not a surface. Use larger vector in the direction that you expect

[Pw_forum] Fwd: au111 surface

Dear raha khalili, Al(111) is a hexagonal surface, you, however, seem to insert a tetragonal cell, thus a completely wrong symmetry. The third column of the coordinates is the same for the first four atoms, the same for the last eight atoms. The lattice constant has an integer value, why