A surface simulation with 61 monolayers is something VERY unusual. Why do you
want to
do this ?
Anyway, first you should use setrmt to select proper sphere radii. (not just
the default 2.0)
Second, check :RKMAX in your scf file. Is it what you intended (close to 7), or
has it been
reduced drastically ?? If you are using the serial version, the basis set is
restricted by NMATMAX
set during installation. You probably need mpi ?
Am 02.11.2013 18:26, schrieb phlhj phlhj:
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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-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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SEARCH the MAILING-LIST at:
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