Problem in DOS calculation
Posted: Fri Jul 22, 2005 9:59 am
I am trying to calculate the DOS for a system which has 3 atoms equivalent to each other by symmetry. The program identifies the correct symmetry at start, while calculating the angular momentum density of states as well as the integrated charge (written at the end of the OUTCAR if RWIGS is given) the program gives them to be inequivalent. The INCAR and POSCAR that I am using is given below. Should some additional flags be given?
----------------------------------------- POSCAR ----------------------------------------------------
System
3.84000000000000
0.9778911174852863 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.9778911174852865 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.9778911174852865
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
--------------------------------------- INCAR --------------------------------------------------------
ISMEAR = 0
SIGMA=0.1
PREC=ACC
ISTART=1
EDIFF=0.1E-5
NBANDS=120
EMIN= -20.0
EMAX= 15.0
NPTS=700
RWIGS=0.9 0.9 0.9
AMIX=0.2
----------------------------------------- POSCAR ----------------------------------------------------
System
3.84000000000000
0.9778911174852863 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.9778911174852865 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.9778911174852865
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
--------------------------------------- INCAR --------------------------------------------------------
ISMEAR = 0
SIGMA=0.1
PREC=ACC
ISTART=1
EDIFF=0.1E-5
NBANDS=120
EMIN= -20.0
EMAX= 15.0
NPTS=700
RWIGS=0.9 0.9 0.9
AMIX=0.2