[Wien] SELECT or QTL-B error for Al(111) slab
phlhj phlhj
phylhj at gmail.com
Sat Nov 2 18:26:32 CET 2013
Dear all,
I am doing a scf calculation of Al(111) slab of 61 Al monolayers. Everytime
when I use the default in1, inm files, the job stops at the second
iteration at lapw2 due to QTL-B problem for s orbital of the top and bottom
surface Al atoms. I guess the charge density flucates too much. I tried to
change the linerization energy of the two surface Al atom to be lower than
the inside Al atoms.
So I changed the mixing parameter to be 0.01 or less. Even though I use
very small mixing parameter, but the job still stops at lapw1 due to the
SELECT error in the third iteration. I still can observe that the charge
flucations too large.
I also tried to add Al 4s orbital and 3d orbital into the exceptions in
file case.in1, but all do not work as I expected. Surpringly when I use
thinner Al slab, say, 12 monolayer, the scf calculation moves smoothly with
all default input files.
Could anyone help with this? thanks a lot in advance.
wenmei
Institute of Physics, Chinese Academy of Sciences
Beijing, China
The following is my struct file.
=========================
xyz2struct
H LATTICE,NONEQUIV.ATOMS: 31 164 P-3m1
MODE OF CALC=RELA
5.398400 5.398400302.261250 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.06251964
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.93748036
Al1 NPT= 781 R0=0.00001000 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 -2: X=0.00000000 Y=0.00000000 Z=0.15001571
MULT= 2 ISPLIT= 4
-2: X=0.00000000 Y=0.00000000 Z=0.84998429
Al2 NPT= 781 R0=0.00001000 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 -3: X=0.00000000 Y=0.00000000 Z=0.23751178
MULT= 2 ISPLIT= 4
-3: X=0.00000000 Y=0.00000000 Z=0.76248822
Al3 NPT= 781 R0=0.00001000 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 -4: X=0.00000000 Y=0.00000000 Z=0.32500785
MULT= 2 ISPLIT= 4
-4: X=0.00000000 Y=0.00000000 Z=0.67499215
Al4 NPT= 781 R0=0.00001000 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 -5: X=0.00000000 Y=0.00000000 Z=0.41250392
MULT= 2 ISPLIT= 4
-5: X=0.00000000 Y=0.00000000 Z=0.58749608
Al5 NPT= 781 R0=0.00001000 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 -6: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Al6 NPT= 781 R0=0.00001000 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 -7: X=0.00000000 Y=0.00000000 Z=0.54374804
MULT= 2 ISPLIT= 4
-7: X=0.00000000 Y=0.00000000 Z=0.45625196
Al7 NPT= 781 R0=0.00001000 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 -8: X=0.00000000 Y=0.00000000 Z=0.63124410
MULT= 2 ISPLIT= 4
-8: X=0.00000000 Y=0.00000000 Z=0.36875590
Al8 NPT= 781 R0=0.00001000 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=0.00000000 Y=0.00000000 Z=0.71874019
MULT= 2 ISPLIT= 4
-9: X=0.00000000 Y=0.00000000 Z=0.28125981
Al9 NPT= 781 R0=0.00001000 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=0.00000000 Y=0.00000000 Z=0.80623625
MULT= 2 ISPLIT= 4
-10: X=0.00000000 Y=0.00000000 Z=0.19376375
Al10 NPT= 781 R0=0.00001000 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=0.00000000 Y=0.00000000 Z=0.89373232
MULT= 2 ISPLIT= 4
-11: X=0.00000000 Y=0.00000000 Z=0.10626768
Al11 NPT= 781 R0=0.00001000 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=0.66666667 Y=0.33333333 Z=0.09168499
MULT= 2 ISPLIT= 4
-12: X=0.33333333 Y=0.66666667 Z=0.90831501
Al12 NPT= 781 R0=0.00001000 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=0.66666667 Y=0.33333333 Z=0.17918106
MULT= 2 ISPLIT= 4
-13: X=0.33333333 Y=0.66666667 Z=0.82081894
Al13 NPT= 781 R0=0.00001000 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=0.66666667 Y=0.33333333 Z=0.26667715
MULT= 2 ISPLIT= 4
-14: X=0.33333333 Y=0.66666667 Z=0.73332285
Al14 NPT= 781 R0=0.00001000 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=0.66666667 Y=0.33333333 Z=0.35417321
MULT= 2 ISPLIT= 4
-15: X=0.33333333 Y=0.66666667 Z=0.64582679
Al15 NPT= 781 R0=0.00001000 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 -16: X=0.66666667 Y=0.33333333 Z=0.44166928
MULT= 2 ISPLIT= 4
-16: X=0.33333333 Y=0.66666667 Z=0.55833072
Al16 NPT= 781 R0=0.00001000 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 -17: X=0.66666667 Y=0.33333333 Z=0.52916535
MULT= 2 ISPLIT= 4
-17: X=0.33333333 Y=0.66666667 Z=0.47083465
Al17 NPT= 781 R0=0.00001000 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 -18: X=0.66666667 Y=0.33333333 Z=0.61666143
MULT= 2 ISPLIT= 4
-18: X=0.33333333 Y=0.66666667 Z=0.38333857
Al18 NPT= 781 R0=0.00001000 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 -19: X=0.66666667 Y=0.33333333 Z=0.70415750
MULT= 2 ISPLIT= 4
-19: X=0.33333333 Y=0.66666667 Z=0.29584250
Al19 NPT= 781 R0=0.00001000 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 -20: X=0.66666667 Y=0.33333333 Z=0.79165357
MULT= 2 ISPLIT= 4
-20: X=0.33333333 Y=0.66666667 Z=0.20834643
Al20 NPT= 781 R0=0.00001000 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 -21: X=0.66666667 Y=0.33333333 Z=0.87914965
MULT= 2 ISPLIT= 4
-21: X=0.33333333 Y=0.66666667 Z=0.12085035
Al21 NPT= 781 R0=0.00001000 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 -22: X=0.33333333 Y=0.66666667 Z=0.07710231
MULT= 2 ISPLIT= 4
-22: X=0.66666667 Y=0.33333333 Z=0.92289769
Al22 NPT= 781 R0=0.00001000 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 -23: X=0.33333333 Y=0.66666667 Z=0.16459839
MULT= 2 ISPLIT= 4
-23: X=0.66666667 Y=0.33333333 Z=0.83540161
Al23 NPT= 781 R0=0.00001000 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 -24: X=0.33333333 Y=0.66666667 Z=0.25209446
MULT= 2 ISPLIT= 4
-24: X=0.66666667 Y=0.33333333 Z=0.74790554
Al24 NPT= 781 R0=0.00001000 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 -25: X=0.33333333 Y=0.66666667 Z=0.33959053
MULT= 2 ISPLIT= 4
-25: X=0.66666667 Y=0.33333333 Z=0.66040947
Al25 NPT= 781 R0=0.00001000 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 -26: X=0.33333333 Y=0.66666667 Z=0.42708660
MULT= 2 ISPLIT= 4
-26: X=0.66666667 Y=0.33333333 Z=0.57291340
Al26 NPT= 781 R0=0.00001000 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 -27: X=0.33333333 Y=0.66666667 Z=0.51458268
MULT= 2 ISPLIT= 4
-27: X=0.66666667 Y=0.33333333 Z=0.48541732
Al27 NPT= 781 R0=0.00001000 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 -28: X=0.33333333 Y=0.66666667 Z=0.60207875
MULT= 2 ISPLIT= 4
-28: X=0.66666667 Y=0.33333333 Z=0.39792125
Al28 NPT= 781 R0=0.00001000 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 -29: X=0.33333333 Y=0.66666667 Z=0.68957483
MULT= 2 ISPLIT= 4
-29: X=0.66666667 Y=0.33333333 Z=0.31042517
Al29 NPT= 781 R0=0.00001000 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 -30: X=0.33333333 Y=0.66666667 Z=0.77707089
MULT= 2 ISPLIT= 4
-30: X=0.66666667 Y=0.33333333 Z=0.22292911
Al30 NPT= 781 R0=0.00001000 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 -31: X=0.33333333 Y=0.66666667 Z=0.86456696
MULT= 2 ISPLIT= 4
-31: X=0.66666667 Y=0.33333333 Z=0.13543304
Al31 NPT= 781 R0=0.00001000 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
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
4
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
7
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
9
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
10
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12
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