[Wien] Cu(111) slab: Initialize calculation

[Chiung-Yuan Lin]

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