[Wien] problem with supercell
Yaron and Angelica
strutza at bgumail.bgu.ac.il
Fri Jul 18 11:03:15 CEST 2003
Hello Stefaan,
Thursday, July 17, 2003, 9:29:04 PM, you wrote:
SC> Kevin, I don't think this dummy atom is appropriate here. Vacancies can be
SC> calculated by just removing an atom, and such a calculation should proceed
SC> without any special problems (just slower: less symmetry and more vacuum).
SC> Angelica: did you initialize this supercell-with-vacancy from scratch? If you
SC> first did the cell with the original atom, then removed the atom and
SC> continued, you will have problems.
I created 2 kind of cells, the one without vacancy, the case.struct
is:
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -4: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -5: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe5 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -6: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe6 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -7: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe7 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -8: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe8 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -9: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al1 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-10: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al2 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-11: X=0.25000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al3 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-12: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-13: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al5 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-14: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al6 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-15: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al7 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-16: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al8 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
and another with vacancy, I took 15 atoms (without Fe atom in
(0.5 0.5 0.5)) the case.struct is:
P LATTICE,NONEQUIV. ATOMS:15221_Pm-3m
MODE OF CALC=RELA unit=ang
15.533555 15.533555 15.533555 90.000000 90.000000 90.000000
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -4: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe4 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -5: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe5 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -6: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe6 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -7: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe7 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -8: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al1 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -9: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al2 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-10: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al3 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-11: X=0.25000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al4 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-12: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al5 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-13: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Al6 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-14: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al7 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-15: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Al8 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
Problems are:
Those are the two sessions i created; the first problem was about the time calculation.
Kevin advised me to see your paper for details about the convergence (rkmax,nk) of the simple material,
for making a good extrapolation for the number of k-points necessary for the supercell.
Were can I find this information?
The second problem is about the creation of a cell with vacancy. I am
not sure that I did the right thing, because SCF stopped with error in lapw1.
Please advice.
--
Best regards,
Angelica mailto:strutza at bgumail.bgu.ac.il
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