questions on DOS analysis

[luke419]

1. I'd like to know whether we must use NPAR=1 for any DOS job always or we may use NPAR!=1 for some kind of DOS job (not PDOS?).

2. If we perforemd geometric optimization using LDA, do we have to analysis DOS using LDA and must we not use GGA?

3. Incidnetally asking, I've seen input file for DOS job of organometallic material which is recommended in my previous question thread below and thanks a lot to alex for his offering it really.
It is as follows.

Electronic minimisation
GGA = PE
PREC = Accu
EDIFFG = -0.01
ENCUT = 400.
NELMIN = 4
LREAL = A

DOS related values
SIGMA = 0.1
ISMEAR = 0 ! Gaussian smearing for big cells

Do not write huge files
LCHARG = .FALSE.
LWAVE = .FALSE.

Performance options
NPAR = 1 ! adjust to number of boxes/processors
ALGO = V


Should it ensure to reproduce the similar (reasonable) DOS result to that of the work of Samanta et al. ("Theoretical assessment of the elastic constants and hydrogen storage
capacity of some metal-organic framework materials", THE JOURNAL OF CHEMICAL PHYSICS 125, 084714 2006 in which LDA is used rather than GGA) for MOF-5 which was manufactured firstly by Yaghi et al.?

Otherwise, should we rather use different input file to analysis DOS of MOF-5?
If we must use more optimized input file for it, what should it be?

Best wishes,

Luke

[admin]

1) NPAR need not be set
2) of course you have to keep to the same XC-type