[Wien] SELECT or QTL-B error for Al(111) slab
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Nov 3 09:11:09 CET 2013
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: pblaha at theochem.tuwien.ac.at
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