[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Rocquefelte
Dear Sanjeev, Your structure file is not correct. Check carefully the WIEN2k setting for monoclinic space groups. The CXY centering is only for orthorhombic space groups (see table 4.4 in userguide). Here if you have a monoclinic space group with a C centering. Thus, you should convert the

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Rocquefelte
Subject: Re: [Wien] Problem with Zr2Ni7 NN. Dear Sanjeev, Your structure file is not correct. Check carefully the WIEN2k setting for monoclinic space groups. The CXY centering is only for orthorhombic space groups (see table 4.4 in userguide). Here if you have a monoclinic space group

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Laurence Marks
. Best regards Sanjeev - Original Message - From: Rocquefeltexavier.rocquefelte at cnrs-imn.fr To: A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at Sent: Tuesday, October 16, 2012 11:55:15 AM Subject: Re: [Wien] Problem with Zr2Ni7 NN. Dear Sanjeev, Your structure

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Laurence Marks
for WIEN2k userswien at zeus.theochem.tuwien.ac.at Sent: Tuesday, October 16, 2012 11:55:15 AM Subject: Re: [Wien] Problem with Zr2Ni7 NN. Dear Sanjeev, Your structure file is not correct. Check carefully the WIEN2k setting for monoclinic space groups. The CXY centering is only for orthorhombic

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Gavin Abo
From the article: http://dx.doi.org/10.1107/S0567740872004649 The lattice constants and atomic positions of Zr2Ni7 in C2/m space group are: # Comments start with # # Space Group ITA number 12 # Lattice parameters 4.698 8.235 12.193 90 95.83 90 # Number of independent atoms in the asymmetric

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Sanjeev K. Srivastava
Subject: Re: [Wien] Problem with Zr2Ni7 NN. From the article: http://dx.doi.org/10.1107/S0567740872004649 The lattice constants and atomic positions of Zr2Ni7 in C2/m space group are: # Comments start with # # Space Group ITA number 12 # Lattice parameters 4.698 8.235 12.193 90 95.83 90 # Number