[CPMD-list] pseudopotential questions
Brandon Keith
jbrkeith at caltech.edu
Fri Oct 19 07:01:50 CET 2007
Hi, I'm using cpmd 3.11.1 and doing a Zn-containing compound using
ZN_SGS, O_MT_GIA_BLYP, C_MT_GIA_BLYP, H_GIA_BLYP pseudopotentials and
therefore
&DFT
FUNCTIONAL BLYP
&END
as my DFT choice and I get the following error in output:
...
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| SIZE OF THE PROGRAM IS 2404/ 73740 kBYTES ***
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR ZN_SGS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
...
Should I be concerned? In ZN_SGS it says:
&ATOM
Z = 30
ZV = 2
XC = 1100 .666667
TYPE = NORMCONSERVING BHS
&END
what does 1100 mean?
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