[WIEN] Slab relaxation

Lukasz Plucinski plucinks at mail.desy.de
Sat Jun 21 19:01:29 CEST 2003


Hello all!

I need to relax like 3-4 layers of the 20-layer GaN slab (necessary before
surface BS calc.). I spent already some time trying to make it work but
with no success. Explanation in manual is ok but not very detailed. In may
case running:

min_lapw

is finished with message like this:

[cosmos03] ~/WIEN/GaN-relax % min_lapw -j "run_lapw -I -fc 1.0 -i 40"
run_lapw -I -fc 1.0 -i 40
PGFIO-F-217/formatted read/unit=8/attempt to read past end of file.
 File name = GaN-relax.clmsum    formatted, sequential access   record =
167
 In source file lapw0.F, at line number 404
>>> (min_lapw) status after run_lapw -I -fc 1.0 -i 40\: 9 -> exit

I would be glad if someone experienced could provide step-by-step
explanation (eg. is the initialization necessary before starting min_lapw
program and what files are required - I understand file case.inM is
required). Maybe there is some written source about relaxation using
WIEN2k?

I hope it IS in general possible to relax big slab using min_lapw...

Below is mine case.inM file:

------------------- top of file --
NEWT 2.0
0.3 0.3 0.3 0.8      (Ga atoms)
0.3 0.3 0.3 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.3 0.3 0.3 0.8      (N atoms)
0.3 0.3 0.3 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
0.0 0.0 0.0 0.8
------ bottom -------

case.struct file is attached.

Regards from Boston,

Lukasz
-------------- next part --------------
GaN-relax                                                                      
H   LATTICE,NONEQUIV.ATOMS: 20                                                 
MODE OF CALC=RELA unit=ang                                                     
  6.026339  6.026339 97.982339 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ga1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.66666667 Y=0.33333333 Z=0.05000000
          MULT= 1          ISPLIT= 4
Ga2        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.10000000
          MULT= 1          ISPLIT= 4
Ga3        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.66666667 Y=0.33333333 Z=0.15000000
          MULT= 1          ISPLIT= 4
Ga4        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.20000000
          MULT= 1          ISPLIT= 4
Ga5        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 1          ISPLIT= 4
Ga6        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.33333333 Y=0.66666667 Z=0.30000000
          MULT= 1          ISPLIT= 4
Ga7        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.66666667 Y=0.33333333 Z=0.35000000
          MULT= 1          ISPLIT= 4
Ga8        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.33333333 Y=0.66666667 Z=0.40000000
          MULT= 1          ISPLIT= 4
Ga9        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.66666667 Y=0.33333333 Z=0.45000000
          MULT= 1          ISPLIT= 4
Ga10       NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.33333333 Y=0.66666667 Z=0.03770000
          MULT= 1          ISPLIT= 4
N 1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.66666667 Y=0.33333333 Z=0.08770000
          MULT= 1          ISPLIT= 4
N 2        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.33333333 Y=0.66666667 Z=0.13770000
          MULT= 1          ISPLIT= 4
N 3        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.66666667 Y=0.33333333 Z=0.18770000
          MULT= 1          ISPLIT= 4
N 4        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.33333333 Y=0.66666667 Z=0.23770000
          MULT= 1          ISPLIT= 4
N 5        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.66666667 Y=0.33333333 Z=0.28770000
          MULT= 1          ISPLIT= 4
N 6        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -17: X=0.33333333 Y=0.66666667 Z=0.33770000
          MULT= 1          ISPLIT= 4
N 7        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.66666667 Y=0.33333333 Z=0.38770000
          MULT= 1          ISPLIT= 4
N 8        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.33333333 Y=0.66666667 Z=0.43770000
          MULT= 1          ISPLIT= 4
N 9        NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.66666667 Y=0.33333333 Z=0.48770000
          MULT= 1          ISPLIT= 4
N 10       NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       1
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       4
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       5
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       6


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