[Wien] lapw1 problem after supercell

=?iso-2022-jp?B?GyRCMiZaXxsoQg==?= hao at qs.t.u-tokyo.ac.jp
Wed May 10 17:20:23 CEST 2006


Dear Peter:

   Thank you very much. 

   I wonder if you meant that in supercell there is also the problem that
you pointed out. In my case, I used p lattice and accepted all results of nn
and sgroup. I got the structure file like below, but surprisely the point
was not the point I switched with dopant. Should I accept this? Also I have
checked mailing list and improved NMATMAX, NUME to 25000 and 3000
respectively. Still same error message appeared. Please give me some advice.


gaas

P   LATTICE,NONEQUIV.ATOMS: 10 215 P-43m

             RELA

 21.375078 21.375078 21.375078 90.000000 90.000000 90.000000

ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.87500000

          MULT= 4          ISPLIT= 4

      -1: X=0.87500000 Y=0.87500000 Z=0.87500000

      -1: X=0.87500000 Y=0.12500000 Z=0.12500000

      -1: X=0.12500000 Y=0.87500000 Z=0.12500000

Ga1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0

LOCAL ROT MATRIX:   -0.4082483-0.7071068 0.5773503

                    -0.4082483 0.7071068 0.5773503

                    -0.8164966 0.0000000-0.5773503

ATOM  -2: X=0.62500000 Y=0.12500000 Z=0.87500000

          MULT=12          ISPLIT= 8

      -2: X=0.37500000 Y=0.87500000 Z=0.87500000

      -2: X=0.37500000 Y=0.12500000 Z=0.12500000

      -2: X=0.62500000 Y=0.87500000 Z=0.12500000

      -2: X=0.87500000 Y=0.62500000 Z=0.12500000

      -2: X=0.87500000 Y=0.37500000 Z=0.87500000

      -2: X=0.12500000 Y=0.37500000 Z=0.12500000

      -2: X=0.12500000 Y=0.62500000 Z=0.87500000

      -2: X=0.12500000 Y=0.87500000 Z=0.62500000

      -2: X=0.87500000 Y=0.87500000 Z=0.37500000

      -2: X=0.12500000 Y=0.12500000 Z=0.37500000

      -2: X=0.87500000 Y=0.12500000 Z=0.62500000

Ga2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 0.7071068 0.7071068

                     0.0000000-0.7071068 0.7071068

ATOM  -3: X=0.62500000 Y=0.62500000 Z=0.87500000

          MULT=12          ISPLIT= 8

      -3: X=0.37500000 Y=0.37500000 Z=0.87500000

      -3: X=0.37500000 Y=0.62500000 Z=0.12500000

      -3: X=0.62500000 Y=0.37500000 Z=0.12500000

      -3: X=0.87500000 Y=0.62500000 Z=0.62500000

      -3: X=0.87500000 Y=0.37500000 Z=0.37500000

      -3: X=0.12500000 Y=0.37500000 Z=0.62500000

      -3: X=0.12500000 Y=0.62500000 Z=0.37500000

      -3: X=0.62500000 Y=0.87500000 Z=0.62500000

      -3: X=0.37500000 Y=0.87500000 Z=0.37500000

      -3: X=0.62500000 Y=0.12500000 Z=0.37500000

      -3: X=0.37500000 Y=0.12500000 Z=0.62500000

Ga3        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0

LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068

                     0.0000000-0.7071068 0.7071068

                    -1.0000000 0.0000000 0.0000000

ATOM  -4: X=0.62500000 Y=0.62500000 Z=0.37500000

          MULT= 4          ISPLIT= 4

      -4: X=0.37500000 Y=0.37500000 Z=0.37500000

      -4: X=0.37500000 Y=0.62500000 Z=0.62500000

      -4: X=0.62500000 Y=0.37500000 Z=0.62500000

Ga4        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0

LOCAL ROT MATRIX:   -0.4082483-0.7071068 0.5773503

                    -0.4082483 0.7071068 0.5773503

                    -0.8164966 0.0000000-0.5773503

ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.00000000

          MULT=12          ISPLIT= 8

      -5: X=0.75000000 Y=0.75000000 Z=0.00000000

      -5: X=0.75000000 Y=0.25000000 Z=0.00000000

      -5: X=0.25000000 Y=0.75000000 Z=0.00000000

      -5: X=0.00000000 Y=0.25000000 Z=0.25000000

      -5: X=0.00000000 Y=0.75000000 Z=0.75000000

      -5: X=0.00000000 Y=0.75000000 Z=0.25000000

      -5: X=0.00000000 Y=0.25000000 Z=0.75000000

      -5: X=0.25000000 Y=0.00000000 Z=0.25000000

      -5: X=0.75000000 Y=0.00000000 Z=0.75000000

      -5: X=0.25000000 Y=0.00000000 Z=0.75000000

      -5: X=0.75000000 Y=0.00000000 Z=0.25000000

As1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0

LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068

                     0.0000000-0.7071068 0.7071068

                    -1.0000000 0.0000000 0.0000000

ATOM  -6: X=0.25000000 Y=0.25000000 Z=0.50000000

          MULT=12          ISPLIT= 8

      -6: X=0.75000000 Y=0.75000000 Z=0.50000000

      -6: X=0.75000000 Y=0.25000000 Z=0.50000000

      -6: X=0.25000000 Y=0.75000000 Z=0.50000000

      -6: X=0.50000000 Y=0.25000000 Z=0.25000000

      -6: X=0.50000000 Y=0.75000000 Z=0.75000000

      -6: X=0.50000000 Y=0.75000000 Z=0.25000000

      -6: X=0.50000000 Y=0.25000000 Z=0.75000000

      -6: X=0.25000000 Y=0.50000000 Z=0.25000000

      -6: X=0.75000000 Y=0.50000000 Z=0.75000000

      -6: X=0.25000000 Y=0.50000000 Z=0.75000000

      -6: X=0.75000000 Y=0.50000000 Z=0.25000000

As2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0

LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068

                     0.0000000-0.7071068 0.7071068

                    -1.0000000 0.0000000 0.0000000

ATOM  -7: X=0.50000000 Y=0.50000000 Z=0.00000000

          MULT= 3          ISPLIT=-2

      -7: X=0.00000000 Y=0.50000000 Z=0.50000000

      -7: X=0.50000000 Y=0.00000000 Z=0.50000000

As3        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM  -8: X=0.00000000 Y=0.50000000 Z=0.00000000

          MULT= 3          ISPLIT=-2

      -8: X=0.00000000 Y=0.00000000 Z=0.50000000

      -8: X=0.50000000 Y=0.00000000 Z=0.00000000

As4        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

                     0.0000000-1.0000000 0.0000000

ATOM   9: X=0.00000000 Y=0.00000000 Z=0.00000000

          MULT= 1          ISPLIT= 2

As5        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM  10: X=0.50000000 Y=0.50000000 Z=0.50000000

          MULT= 1          ISPLIT= 2

P 1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 15.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

 

Thank you very much

 

Best wishes

 

Hao

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