[Wien] SELECT or QTL-B error for Al(111) slab
phlhj phlhj
phylhj at gmail.com
Mon Nov 4 08:28:38 CET 2013
Thanks a lot for your suggestion, Prof. Blaha.
I was trying to calculate the surface stress as a function of Al fim
thickness. I checked the :RKMAX from scf file and its value was quite
normal close to 8.0 in file case.in1.
I reduced the RMT to be 1.8. Now scf run is moving towards covegence, even
thought it oscillates quite a few cycles and ETEST is decreasing very
slowly.
Thanks again.
I will report my final calculation.
Wenmei
2013/11/3 Peter Blaha <pblaha at theochem.tuwien.ac.at>
> 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
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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