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Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Fri Jul 20, 2007 11:23 am
by jsfilhol
For a test we have done a single point (spin polarized GGA+U) optimization for an insulator using first ICHARG=1 creating a WAVECAR and CHGCAR, that are used next into a non self-consistent run (ICHARG=11) with exactly all the same other parameters as presented below
PREC = Accurate
LREAL=A
ALGO = VeryFast
ISPIN = 2
NELMIN = 5
EDIFF = 5E-06
ENCUT = 600
ISYM = 0
LORBIT = 11
NEDOS = 600

ISTART=1
ICHARG=1

Ionic relaxation
EDIFFG = -5E-2
ISIF = 3
NSW = 0
IBRION = -1

MAGMOM = 5 -5 10*0 16*0 10*0

LDAU=.TRUE.
LDAUTYPE = 1
LDAUL=2 -1 -1 -1
LDAUU=5.0 0 0 0
LDAUJ=1.0 0 0 0

DOS related values
ISMEAR = -5

calcul parallele
LPLANE=.TRUE.
NPAR=4
LSCALU=.FALSE.
NSIM=4

We are surprise NOT to get the exact same energy (by 0.196 eV) and a different relative position of the KS states
I would have expected to get the SAME energy and DOS for both calculations as in the non-self constistant run we are using the optimized self consistant charge and starting with the self consistant wave function. We have check that the chosen smearing energy has no effect (as expected for an isulator)
Are we missing something ?
Thanks for your help

Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Sat Jul 21, 2007 4:48 pm
by admin
did you change the k-point sets?

Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Thu Feb 17, 2011 10:50 pm
by tjiang7
We've seen the same problem on LiVO system, we run DFT+U non-selfconsistent calculation and found large total energy and DOS change. anyone know why?

Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Thu Feb 17, 2011 10:50 pm
by tjiang7
We've seen the same problem on LiVO system, we run DFT+U non-selfconsistent calculation and found large total energy and DOS change. anyone know why?

Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Thu Feb 17, 2011 10:50 pm
by tjiang7
We've seen the same problem on LiVO system, we run DFT+U non-selfconsistent calculation and found large total energy and DOS change. anyone know why?

Strange ICHARG=11 Vs ICHARG=1 behavior

Posted: Sun Feb 20, 2011 11:13 am
by forsdan
Since you include a d-element, have you tried to set LMAXMIX = 4 in the INCAR file as explained in the manual?

http://cms.mpi.univie.ac.at/vasp/vasp/P ... _tags.html

Cheers,
/Dan