[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Sanjeev K. Srivastava
Dear Gavin Thank you very much for the exact help. And thanks also to all who responded. Best regards Sanjeev - Original Message - From: "Gavin Abo" To: "A Mailing list for WIEN2k users" Sent: Tuesday, October 16, 2012 4:55:36 PM Subject: Re: [Wien] Problem with Z

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Sanjeev K. Srivastava
Message - From: "Rocquefelte" To: "A Mailing list for WIEN2k users" 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.

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Rocquefelte
ttice, which from Tab. > 4.4 of the userguide is valid also for monoclinic lattice. Can you please > help me further. > > Best regards > > Sanjeev > > - Original Message - > From: "Rocquefelte" > To: "A Mailing list for WIEN2k users" > Sen

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Sanjeev K. Srivastava
Dear WIEN2k users I am working out the monoclinic Zr2Ni7 structure: ## Zr2Ni7_1 CXZ LATTICE,NONEQUIV.ATOMS: 6

[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 st

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Laurence Marks
e the struct file, it has been generated for CXZ lattice, which from >>> Tab. 4.4 of the userguide is valid also for monoclinic lattice. Can you >>> please help me further. >>> >>> Best regards >>> >>> Sanjeev >>> >>> - Origi

[Wien] Problem with Zr2Ni7 NN.

2012-10-16 Thread Laurence Marks
has been generated for CXZ lattice, which from Tab. >> 4.4 of the userguide is valid also for monoclinic lattice. Can you please >> help me further. >> >> Best regards >> >> Sanjeev >> >> - Original Message - >> From: "Rocquefelt

[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 un