[Wien] Cu(111) slab: Initialize calculation

[Chiung-Yuan Lin]

Dear Bogdan,
  First thanks for kindly reproduce my certain steps.
I do get exactly the same structure as yours after nn,
sgroup, symmetry. The problem I have is to get empty
.in0_st, .in1_st, .inc_st  files when using this structure
file to run lstart. Those seem-to-be-abnormal empty files
turn out to result in an error on running dstart.
  Could you also run lstart (perhaps all the way to dstart
after it) and see whether the same problems occur or not?
  By the way, could you also look into my other question
regarding how to determine the k-points and band index
corresponding to a particular surface band (post right
before this question).

Best,
Chiung-Yuan

"B. Yanchitsky" wrote:

> 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