[Wien] LAPW2: semicore band-ranges too large [QTL-B] error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Nov 22 10:02:22 CET 2017
Reduce the Be-RMT to eg. 2.2 or 2.0
On 11/22/2017 08:10 AM, Dr. K. C. Bhamu wrote:
>
> This problem is about "LAPW2: semicore band-ranges too large" not for
> band gap too large it was by mistake.
>
> I went through the FAQ
> [http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html] and mailing
> list and followed all possible ways (PRATT, -in1new, MSR1a, reduced
> mixing, removed LOs for heavier atom, reduced rmt, set scf for loose
> convergence parameters and all that I came to know from the mailing list
> and UG) but I could not solve the issue. Could someone test this
> structure and tell me what causes the semi-core band-ranges too large
> [QTL-B] error?
>
>
>
>
> bleble
>
> P LATTICE,NONEQUIV.ATOMS: 8
> 123_P4/mmm
> MODE OF CALC=RELA
> unit=bohr
> 10.108374 10.108374 14.295400 90.000000 90.000000
> 90.000000
> ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -1: X=0.50000000 Y=0.00000000 Z=0.50000000
> Ba1 NPT= 781 R0=0.00001000 RMT= 2.50000 Z:
> 56.000
> 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=0.50000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -2: X=0.50000000 Y=0.00000000 Z=0.00000000
> Ba2 NPT= 781 R0=0.00001000 RMT= 2.50000 Z:
> 56.000
> 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=0.75000000
> MULT= 2 ISPLIT=-2
> -3: X=0.00000000 Y=0.00000000 Z=0.25000000
> Si1 NPT= 781 R0=0.00010000 RMT= 1.64 Z:
> 14.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.75000000
> MULT= 2 ISPLIT=-2
> -4: X=0.50000000 Y=0.50000000 Z=0.25000000
> Si2 NPT= 781 R0=0.00010000 RMT= 1.64 Z:
> 14.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.75000000 Y=0.75000000 Z=0.75000000
> MULT= 8 ISPLIT= 8
> -5: X=0.25000000 Y=0.25000000 Z=0.25000000
> -5: X=0.25000000 Y=0.75000000 Z=0.75000000
> -5: X=0.75000000 Y=0.25000000 Z=0.25000000
> -5: X=0.25000000 Y=0.25000000 Z=0.75000000
> -5: X=0.75000000 Y=0.75000000 Z=0.25000000
> -5: X=0.75000000 Y=0.25000000 Z=0.75000000
> -5: X=0.25000000 Y=0.75000000 Z=0.25000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.91 Z:
> 8.000
> LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
> 0.0000000-0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> O 2 NPT= 781 R0=0.00010000 RMT= 1.91 Z:
> 8.000
> 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=0.50000000
> MULT= 1 ISPLIT=-2
> O 3 NPT= 781 R0=0.00010000 RMT= 1.91 Z:
> 8.000
> 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=-2
> O 4 NPT= 781 R0=0.00010000 RMT= 1.91 Z:
> 8.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 0-1 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 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 6
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 7
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 8
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 9
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 10
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 11
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 12
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 13
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 14
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 15
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 16
>
>
>
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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