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LSDA calculations.


Chronological Thread 
  • From: priya-g@umail.ucsb.edu
  • To: forum@abinit.org
  • Subject: LSDA calculations.
  • Date: Tue, 11 Mar 2003 01:06:08 +0100

Hello,
As I mentioned I had some problems with the LSDA calculations in ABINIT. I
am just copying a part of the input file here.

iemix 0.1
ecut 41
enunit 1
iscf 5
natom 4
nband 35
############ kpoint for scf
nshiftk 1
kptopt 1 ngkpt 4 4 4 shiftk 0.5 0.5 0.5
#========================================
nstep 150
ntype 2
occopt 3
prtden 1
rprim 1.7320508 0.0 0.0
0.0 2.0 0.0
0.0 0.0 1.0
################spin polarization############
nsppol 2
spinat 0.0 0.0 5.0 # the z=0 plane with all the spins down
0.0 0.0 5.0
0.0 0.0 5.0 # the z=1/2 plane with all the spins up
0.0 0.0 5.0



In the output file the magnetisation is not printed out. Can someone help
me with this?

--Priya



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