[Wien] Cu(111) slab: Initialize calculation

[B. Yanchitsky]

Dear Chiung-Yuan,

I did not find any problems with your structure.
The structure after nn, sgroup, symmetry is below,
make a try to get the same structure.

Regards,
Bogdan


Cu111w                                                                         
H   LATTICE,NONEQUIV.ATOMS:  3 187 P-6m2                                       
             RELA                                                              
  4.837185  4.837185 31.596354 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.75000000
Cu1        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.12500000
          MULT= 2          ISPLIT= 4
      -2: X=0.33333333 Y=0.66666667 Z=0.87500000
Cu2        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Cu3        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS 


Chiung-Yuan Lin wrote:
> 
> Dear all,
>   I build up my structure file for Cu(111) surface
> with 5-layer slabs separated by 4 vacuum layers.
> Below is the procedure I went through:
> 
> Layer spaceing =2.09 Angstrom
> Lattice type:P
> a=b=2.56 Angstrom, c=2.09*8=16.72 Angstrom
> alpha=beta=90, gamma=60
> The atom postions below is x*vector_a + y*vector_b+ z*vector_c
> Cu1: (0, 0, -0.25)
> Cu2: (0.3333, 0.3333, -0.125)
> Cu3: (0, 0, 0)
> Cu4: (0.3333, 0.3333, 0.125)
> Cu5: (0, 0, 0.25)
> 
> Under weweb, I let the structure file pass through nn, sgroup,
> symmetry, and the structure file is changed as asked by these programs.
> 
> When I run lstart, there is no error but empty .in0_st, .in1_st, .inc_st
> files are generated. I keep going through the rest of the steps in
> "Initialize calculation". Then I find "Error in DSTART" in dstart.error,
> and Cu111.clmsum & Cu111.outputd are empty.
> 
> I cannot figure out why lstart creats some empty files or why dstart
> has error? (not even sure if these two events are related)
> The original structure file (before being changed by nn, sgroup,
> symmetry) is attached at the end.
> 
> By the way, I also tried ignoring the warings by nn, sgroup, symmetry,
> and keep using the original structure file all the way to SCF.
> It turns out there is no error at all and the SCF calculation is done.
> But when I plot the electon density and the bandstructure, they look
> strange. Please let me know if you are interested in looking at these
> plots. I don't attach them in this 1st email because ignoring the warings
> is not the usual way though it somehow "works".
> 
> Chiung-Yuan
> 
> ______________________________________________________
> 
> Cu111w
> P   LATTICE,NONEQUIV.ATOMS:  5
> MODE OF CALC=RELA unit=ang
>   4.837185  4.837185 31.596354 90.000000 90.000000 60.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.75000000
>           MULT= 1          ISPLIT= 8
> Cu         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -2: X=0.33333333 Y=0.33333333 Z=0.87500000
>           MULT= 1          ISPLIT= 8
> Cu         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Cu         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -4: X=0.33333333 Y=0.33333333 Z=0.12500000
>           MULT= 1          ISPLIT= 8
> Cu         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
> ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.25000000
>           MULT= 1          ISPLIT= 8
> Cu         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 29.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>    6      NUMBER OF SYMMETRY OPERATIONS
> -1-1 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        1
> -1-1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>        2
>  0 1 0 0.0000000
> -1-1 0 0.0000000
>  0 0 1 0.0000000
>        3
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>        4
>  1 0 0 0.0000000
> -1-1 0 0.0000000
>  0 0 1 0.0000000
>        5
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        6
> 
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