[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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