Re: [Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva Tran sir)

2013-08-20 Thread Lyudmila Dobysheva
19.08.2013 08:58, venkatesh chandragiri wrote: But, i have another case where i got large negative spin magnetic moment with proper SCF convergence. :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.90492 :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.00955 :MMI002: MAGNETIC MOMENT IN SPHERE

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva Tran sir)

2013-08-20 Thread Lyudmila Dobysheva
19.08.2013 08:58, venkatesh chandragiri wrote: what kind of magnetic nature you guess I'd advice you to conduct also a non spin-polarized calculation (nonmagnetic) and compare the total energies of the two solutions. Best wishes Lyudmila Dobysheva

[Wien] (no subject)

2013-08-20 Thread Israel Pérez
Hi Prof. P. Blaha I need some help with supercell calculations. I'd like to investigate the effect of replacing Se with Te in the system FeSe. Structure file is as shown below.   FeSe                                                                            P   LATTICE,NONEQUIV.ATOMS:  

Re: [Wien] (no subject)

2013-08-20 Thread McLeod, John
Hey Israel, Check the struct file for the supercell. Did you change the Z as well as the atom? Remember the atom number Z is set automatically by ``set RMT and continue editing'', but once it is set (to 34 for Se, for example) you will need to change it manually. So if you relabel an Se atom

Re: [Wien] (no subject)

2013-08-20 Thread Stefaan Cottenier
What you observe is quite normal: Then I copy it to a new session and create a supercell 2X2X1 with lattice F. The program recognizes 8 inequivalent atoms, each with two positions (total of 16 atoms). Correct. Four atoms in the original cell, multiplied by 4 (=2x2x1), and then divided by 4