[CPMD-list] Help for uspp and model!

[=?gb2312?B?c2h5bWE=?=]

Dear CPMD user:               
     I have some questions need your help:
     Firstly, I skimed through some papers and find the uspp file is used widely,but the uspp files I find was not compatible with CPMD, I couldn't run the cpmd.x program with K-points successfully when I use the Vanderbilt pesudopotentials that are generated with vesion 7.3.5 of vanderbil
ts atomic code, the out-file showed that 
"
 PROGRAM STOPS IN SUBROUTINE SETSYS| K-POINTS WITH VANDERBILT NOT IMPLEMENTED [PR
OC=   0]
"
could anyone help me on pesudopontential files which are consistent with GGA(does GGA can get better valuse than LDA, many people said so) and CPMD. So could you e-mail to me if you have these pesudopential?
     Secondly, I can't view the structure directly so I'm not sure the model in the cpmd input-file is what I want(the same model of 5 slabs TiN + 10 angstroms vacuum in my mind was used in CASTEP and CPMD, but the total energy of latter is just 1/3 of the former, so I think there some wrong with my cpmd-input-files because I could view the intial model in the castep). I mean that need I use other keyword in the cpmd-input-file and how to constrcut it if I want to construct the model of 2*2 or 3*3 atom on surface in the periodic boundary condition? The following input-file is based on your advices in your last reply, please check and correct it if it doesn't meet the 2*2*5 slabs:  

&INFO
 (001) slab of TiN, 5 layers + 8 layers of vacuum
&END

&CPMD
 OPTIMIZE GEOMETRY
 UNITE HESSIAN
 BFGS
 FREE ENERGY FUNCTIONAL
 LANCZOS DIAGONALISATION
 LANCZOS PARAMETERS
 1  6  20  1.0D-18        !( I don't understand it clearly and imitate from other slab exemple)
 TROTTER FACTOR
 0.001
 ORTHOGONALISATION LOWDIN
 CONVERGENCE ORBITAL
 1.0D-5
 CONVERGENCE GEOMETRY
 5.0D-4
 MAXSTEP
 1000
 MEMORY BIG
 ELECTRON TEMPERATURE
 1000
 COMPRESS WRITE32
 STRUCTURE BONDS
&END

&SYSTEM
 POINT GROUP
 AUTO
 SYMMETRY
 8
 ANGSTROM
 SCALE
 CELL
 3.182  1.0  9.2  0.0  0.0  0.0
 CUTOFF
 50.OO
 STATES
 30
 TESR  !( I don't understand it clearly and imitate from other slab exemple)
 3
 KPOINTS MONKHORST-PACK FULL
 8  8  1
&END

&DFT
 FUNCTIONAL LDA
&END

&ATOMS
*Ti_MT_LDA_NLCC.psp KLEINMAN-BYLANDER
 LMAX=D
 5
 0    0    0
 1/2  1/2  1/13
 0    0    2/13
 1/2  1/2  3/13
 0    0    4/13

*N_GO_LDA.psp KLEINMAN-BYLANDER
 LMAX=P
 5
 1/2  1/2  0
 0    0    1/13
 1/2  1/2  2/13
 0    0    3/13
 1/2  1/2  4/13
&END

Best wishes!
Thanks in advance!
                      yours  shyma                                             
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