Hi Peter,
Many thanks for the clarifications!
The Rmt for Ca is 2.25 while 0.65 for H, such a difference is way too large?
anyways, I will do as you suggested.
Best wishes,
Bing
PS: I attach the STRUCT file for your information.
--------------------------------------------
On Thu, 12/5/13, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
Subject: Re: [Wien] the error of "semicore band ranges too large" and NMR
calculations
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Received: Thursday, December 5, 2013, 2:04 AM
This new test (v 13.1) checks for
ghostbands, which otherwise would go
through without notice. I consider it a VERY important check
and in
almost all cases it is a severe problem.
It has the same origin as the STOP due to "QTL-B too large",
namely
unphysical ghostbands.
Ghostbands occure for two reasons:
a) the energy parameters are not set properly. This means
most of the time
that the wien2k-defaults for your system
(mainly due to the required RMT
values or due to a particular charge transfer)
are not good. In most cases
it comes because for ONE atoms there are 2
expansion energies for the same "l",
and these energies are too close.
b) The sphere sizes are too different. This happens in
particular when a cation
(like your Na or Ca) has too large spheres
compared to H, O, B. Often such
ghostbands appear for (partly) converged
calculations.
Thus for your case, I suggest you reduce your large spheres
(Na, Ca ??) by eg.
0.3 bohr (I can't be more specific since I don't know
any details).
Am 05.12.2013 06:51, schrieb Bing Zhou:
> Dear all,
> "LAPW2: semicore band-ranges too large, possible ghost
band" occurred at the 15th SCF for the mineral
ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such
an error will affect the NMR calculations for this mineral?
> Best wishes,
> Bing
>
>
> --------------------------------------------
> On Wed, 12/4/13, t...@theochem.tuwien.ac.at
<t...@theochem.tuwien.ac.at>
wrote:
>
> Subject: Re: [Wien] semicore band
ranges too large error
> To: "A Mailing list for WIEN2k users"
<wien@zeus.theochem.tuwien.ac.at>
> Received: Wednesday, December 4, 2013,
3:08 PM
>
> This check was introduced recently to
> detect ghost bands.
> If this problem appears at the very
beginning of the SCF
> iteration
> for a new geometry then there is
probably no problem of
> ghost bands.
> This is just the starting density
which is not good.
>
> To avoid the stop of the calculation,
in case.in2 set the
> value of
> iqtlsave to 0.
>
> F. Tran
>
>
> On Wed, 4 Dec 2013, Torsten Weissbach
wrote:
>
> > Dear all,
> >
> > after switching to Wien2k_13, I
frequently get the
> "semicore band ranges
> > too large" error, often during
relaxation. Though I can
> understand why
> > that should not happen, can you
explain what could have
> gone wrong that
> > it appears and how the source of
this error can be
> traced?
> >
> > Best regards,
> > Torsten
> >
> >
_______________________________________________
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
-----------------------------------------
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
-----------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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SEARCH the MAILING-LIST at:
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Ulexite
P 402_P-1
RELA
16.659832 24.320785 12.619596 90.360000109.050000104.980000
ATOM -1: X=0.14142709 Y=0.02661075 Z=0.30475395
MULT= 2 ISPLIT= 8
-1: X=0.85857291 Y=0.97338925 Z=0.69524605
Ca NPT= 781 R0=0.00010000 RMT= 2.25 Z: 20.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.47640936 Y=0.50068786 Z=0.24600233
MULT= 2 ISPLIT= 8
-2: X=0.52359064 Y=0.49931214 Z=0.75399767
Na NPT= 781 R0=0.00010000 RMT= 2.22 Z: 11.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.05067685 Y=0.19939015 Z=0.66927297
MULT= 2 ISPLIT= 8
-3: X=0.94932315 Y=0.80060985 Z=0.33072703
B NPT= 781 R0=0.00010000 RMT= 1.19 Z: 5.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.34872252 Y=0.27112087 Z=0.89713130
MULT= 2 ISPLIT= 8
-4: X=0.65127748 Y=0.72887913 Z=0.10286870
B NPT= 781 R0=0.00010000 RMT= 1.19 Z: 5.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.81192817 Y=0.22332833 Z=0.79093172
MULT= 2 ISPLIT= 8
-5: X=0.18807183 Y=0.77667167 Z=0.20906828
B NPT= 781 R0=0.00010000 RMT= 1.19 Z: 5.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.23601560 Y=0.07218176 Z=0.78230975
MULT= 2 ISPLIT= 8
-6: X=0.76398440 Y=0.92781824 Z=0.21769025
B NPT= 781 R0=0.00010000 RMT= 1.19 Z: 5.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.82419629 Y=0.26987711 Z=0.43124881
MULT= 2 ISPLIT= 8
-7: X=0.17580371 Y=0.73012289 Z=0.56875119
B NPT= 781 R0=0.00010000 RMT= 1.19 Z: 5.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.19894141 Y=0.29025050 Z=0.78823290
MULT= 2 ISPLIT= 8
-8: X=0.80105859 Y=0.70974950 Z=0.21176710
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.10105519 Y=0.10495665 Z=0.62148401
MULT= 2 ISPLIT= 8
-9: X=0.89894481 Y=0.89504335 Z=0.37851599
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.96812805 Y=0.23995607 Z=0.46639277
MULT= 2 ISPLIT= 8
-10: X=0.03187195 Y=0.76004393 Z=0.53360723
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.93875011 Y=0.16826995 Z=0.79448744
MULT= 2 ISPLIT= 8
-11: X=0.06124989 Y=0.83173005 Z=0.20551256
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.37393351 Y=0.16923793 Z=0.90931340
MULT= 2 ISPLIT= 8
-12: X=0.62606649 Y=0.83076207 Z=0.09068660
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.73700225 Y=0.25806253 Z=0.57213282
MULT= 2 ISPLIT= 8
-13: X=0.26299775 Y=0.74193747 Z=0.42786718
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.29903078 Y=0.00733354 Z=0.66315889
MULT= 2 ISPLIT= 8
-14: X=0.70096922 Y=0.99266646 Z=0.33684111
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.88596883 Y=0.32417332 Z=0.94523125
MULT= 2 ISPLIT= 8
-15: X=0.11403117 Y=0.67582668 Z=0.05476875
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.15943201 Y=0.00589685 Z=0.92713616
MULT= 2 ISPLIT= 8
-16: X=0.84056799 Y=0.99410315 Z=0.07286384
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.68451430 Y=0.14410917 Z=0.84895444
MULT= 2 ISPLIT= 8
-17: X=0.31548570 Y=0.85589083 Z=0.15104556
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.48002695 Y=0.36205768 Z=0.00038751
MULT= 2 ISPLIT= 8
-18: X=0.51997305 Y=0.63794232 Z=0.99961249
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.76300945 Y=0.31853761 Z=0.24702545
MULT= 2 ISPLIT= 8
-19: X=0.23699055 Y=0.68146239 Z=0.75297455
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.15372765 Y=0.21287231 Z=0.22871340
MULT= 2 ISPLIT= 8
-20: X=0.84627235 Y=0.78712769 Z=0.77128660
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.43125845 Y=0.09899829 Z=0.32501995
MULT= 2 ISPLIT= 8
-21: X=0.56874155 Y=0.90100171 Z=0.67498005
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.46895621 Y=0.35932660 Z=0.48378266
MULT= 2 ISPLIT= 8
-22: X=0.53104379 Y=0.64067340 Z=0.51621734
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.19074706 Y=0.48431452 Z=0.17722279
MULT= 2 ISPLIT= 8
-23: X=0.80925294 Y=0.51568548 Z=0.82277721
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.23007572 Y=0.47652783 Z=0.59733963
MULT= 2 ISPLIT= 8
-24: X=0.76992428 Y=0.52347217 Z=0.40266037
O NPT= 781 R0=0.00010000 RMT= 1.20 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.42110514 Y=0.02030730 Z=0.71043916
MULT= 2 ISPLIT= 8
-25: X=0.57889486 Y=0.97969270 Z=0.28956084
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.85052024 Y=0.38820901 Z=0.87988176
MULT= 2 ISPLIT= 8
-26: X=0.14947976 Y=0.61179099 Z=0.12011824
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.21455055 Y=0.94664008 Z=0.97394549
MULT= 2 ISPLIT= 8
-27: X=0.78544945 Y=0.05335992 Z=0.02605451
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.60384603 Y=0.17420421 Z=0.88628300
MULT= 2 ISPLIT= 8
-28: X=0.39615397 Y=0.82579579 Z=0.11371700
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.58045482 Y=0.33997582 Z=0.09285724
MULT= 2 ISPLIT= 8
-29: X=0.41954518 Y=0.66002418 Z=0.90714276
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.82309629 Y=0.31681880 Z=0.13514829
MULT= 2 ISPLIT= 8
-30: X=0.17690371 Y=0.68318120 Z=0.86485171
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.07809319 Y=0.23134210 Z=0.30103602
MULT= 2 ISPLIT= 8
-31: X=0.92190681 Y=0.76865790 Z=0.69896398
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.08974763 Y=0.21022791 Z=0.07257171
MULT= 2 ISPLIT= 8
-32: X=0.91025237 Y=0.78977209 Z=0.92742829
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.43189738 Y=0.12963010 Z=0.18816023
MULT= 2 ISPLIT= 8
-33: X=0.56810262 Y=0.87036990 Z=0.81183977
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -34: X=0.53457018 Y=0.14369511 Z=0.43483716
MULT= 2 ISPLIT= 8
-34: X=0.46542982 Y=0.85630489 Z=0.56516284
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -35: X=0.36423311 Y=0.30453256 Z=0.39617160
MULT= 2 ISPLIT= 8
-35: X=0.63576689 Y=0.69546744 Z=0.60382840
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -36: X=0.55866318 Y=0.32175370 Z=0.50974210
MULT= 2 ISPLIT= 8
-36: X=0.44133682 Y=0.67824630 Z=0.49025790
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -37: X=0.09897963 Y=0.42142559 Z=0.08891787
MULT= 2 ISPLIT= 8
-37: X=0.90102037 Y=0.57857441 Z=0.91108213
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -38: X=0.18884063 Y=0.47564984 Z=0.32695482
MULT= 2 ISPLIT= 8
-38: X=0.81115937 Y=0.52435016 Z=0.67304518
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -39: X=0.19501397 Y=0.40880243 Z=0.66506286
MULT= 2 ISPLIT= 8
-39: X=0.80498603 Y=0.59119757 Z=0.33493714
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -40: X=0.20418953 Y=0.53675545 Z=0.66191213
MULT= 2 ISPLIT= 8
-40: X=0.79581047 Y=0.46324455 Z=0.33808787
H NPT= 781 R0=0.00010000 RMT= 0.65 Z: 1.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 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
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