[CPMD-list] cant run Vanderbilt PPs

[Ari.P.Seitsonen at iki.fi]

Dear Natasa,

> I have compiled the new version od CPMD, so that I can use the Vanderbilt 
> PPs, and this is what part of my input file looks like (graphite + oxygen 
> ), so I am adding what you suggested:
> &CPMD 
>    OPTIMIZE GEOMETRY
>    LSD <---- 
>    STRUCTURE BONDS ANGLES DIHEDRALS
> &END
> &SYSTEM
>   CELL VECTORS
>       18.57084   0.0  0.0,       9.28542    16.08282  0.0,     0.0     0.0
> 20.00000
>   CUTOFF
>    25.<-----
>   TESR   
>    4   
> &END
> &DFT
>   FUNCTIONAL PBE <-----
>   GC-CUTOFF
>   1.0D-7
> &END
> &ATOMS  
> *006-C-gpbe--bm.uspp NEWF BINARY <-----
>     0 0 0 <-----
>  LMAX=P
>       32
>     2.32136    0.00000    0.00000
>     0.00000    1.34023    0.00000
>     5.98294    2.68046    0.00000
>     2.32136    5.36094    0.00000
>     6.96406    8.04141    0.00000
> I am using the same input for oxygen but this is not working I get the 
> following error when I do:  cpmd.x surface2o ~/Vanderbilt/uspp-734/Pot > 
> surface2o.out
> EXCHANGE CORRELATION FUNCTIONALS
>     LDA EXCHANGE:                                            NONE
>     LDA XC THROUGH PADE APPROXIMATION
>     S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
>     GRADIENT CORRECTED FUNCTIONAL
>     DENSITY THRESHOLD:                                1.00000E-07
>     EXCHANGE ENERGY
>        [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
>     CORRELATION ENERGY
>        [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
> 
>   RATOM: ERROR WHILE READING ON UNIT            5
> 
>  PROGRAM STOPS IN SUBROUTINE DETSP|
>  
> I am not sure what is wrong wiht this and how I can fix it.

What is this line with the '0 0 0' for? It looks like too much for me,
as you also specify 'LMAX=P' for the pseudo potential. Does it still
stop if you remove that line?

    Greetings,

       apsi

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland