_
> From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of
> Henry J Seeley <hsee...@uoregon.edu>
> Sent: Monday, January 11, 2016 10:13 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Atomic positions for Black Phosphorus calculations
>
> You have
ivalent to fractional?
Thanks
From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of
Henry J Seeley <hsee...@uoregon.edu>
Sent: Monday, January 11, 2016 10:13 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Atomic positions for Black Phosphorus calculat
? any idea how to form the
> atomic positions?
>
> Thanks
>
> -
>
> FROM: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on
> behalf of Duc-Long NGUYEN <longnguyen...@gmail.com>
> SENT: Monday, January 11, 2016 9:53 PM
> TO: PWSCF Fo
?
Thanks
From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of
Duc-Long NGUYEN <longnguyen...@gmail.com>
Sent: Monday, January 11, 2016 9:53 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Atomic positions for Black Phosphorus calculatio
t:* Monday, January 11, 2016 9:38 PM
*To:* PWSCF Forum
*Subject:* Re: [Pw_forum] Atomic positions for Black Phosphorus
calculations
Dear Elio,
ATOMIC_POSITIONS crystal
P -0.89832 0.89832 0.91944
P -0.39832 0.39832 0.58056
_P -0.10168 0.10168 0.08056_
P 0.10168 0.89832 0.91944
_P -0.10168 1.1016
...@pwscf.org> on behalf of
Duc-Long NGUYEN <longnguyen...@gmail.com>
Sent: Monday, January 11, 2016 9:38 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Atomic positions for Black Phosphorus calculations
Dear Elio,
ATOMIC_POSITIONS crystal
P -0.89832 0.89832 0.91944
P -0.39832 0.39832 0.580
Dear Elio,
ATOMIC_POSITIONS crystal
P -0.89832 0.89832 0.91944
P -0.39832 0.39832 0.58056
_P -0.10168 0.10168 0.08056_
P 0.10168 0.89832 0.91944
_P -0.10168 1.10168 0.08056_
P -0.60168 0.60168 0.41944
P -0.39832 1.39832 0.58056
P 0.39832 0.60168 0.41944
These two atom positions have
Dear all,
I am trying to perform some calculations on Black Phosphorus (BP). To get the
atomic positions I used the Crystal Builder, where I have chosen the lattice
type to be base centered orthorhombic. The "builder" produced a set of
cartesian and fractional (in terms of the primitive