Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-12 Thread Giuseppe Mattioli
_ > 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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Elio Physics
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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Henry J Seeley
? 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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Elio Physics
? 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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Duc-Long NGUYEN
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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Elio Physics
...@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

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Duc-Long NGUYEN
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

[Pw_forum] Atomic positions for Black Phosphorus calculations

2016-01-11 Thread Elio Physics
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