[Wien] LAPW2: semicore band-ranges too large [QTL-B] error
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Nov 22 08:10:08 CET 2017
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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