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<body class='hmmessage'><div dir='ltr'><p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">Dear all,<o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">I am running wien 14.2 on a machine with operating system
centos 6.5, fortran compiler ifort.<o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">I want to calculate the electronic structures of
borates </span><span style="font-size:14.0pt;font-family:"Microsoft YaHei UI","sans-serif";
mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
mso-bidi-font-family:"Times New Roman";color:#444444">（</span><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">such as BBO, KBBF, LBO, and so on</span><span style="font-size:14.0pt;font-family:"Microsoft YaHei UI","sans-serif";
mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
mso-bidi-font-family:"Times New Roman";color:#444444">）</span><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">and get accurate GAP using BJ or mBJ methods. During the
calculation, I have encountered some problems. They are:</span><span lang="EN-US" style="font-size:10.5pt;font-family:"Times New Roman","serif";
mso-fareast-font-family:等线;color:#444444"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom: 16.2pt; text-align: justify; background: white;"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the
UV cutoff edge is about 155 nm). During the calculation, the unit-cell
parameters and atomic coordinates were obtained from XRD, and the RMT were set
as K (2.50), Be(1.28), B(1.19), O(1.38) F(1.56). The core electron states were
separated from the valence states by -8.0 Ry, and the Rkmax was set as 5.0. The
Irreducible Brillouin Zon was sampled at 500 k-points without shifted meshes,
and the convergent condition for SCF was set as 10E(-5). In order to get
accurate GAP as described elsewhere, a mBJ method was used. While unlike many
other successful example, the bandgap obtained is either larger or smaller than
the experimental values. That is to say, when I chose ‘Original mBJ values
(Tran,Blaha PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV,
much larger than the experimental values (8.0 eV), while when I chose
‘Unmodified BJ potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is
7.301 eV, smaller than experimental values. Can anyone kindly tell me how to
get accurate bandgap value of borates ?</span><span lang="EN-US" style="font-size:10.5pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom: 16.2pt; text-align: justify; background: white;"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as
attachment.<o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">KBBF.struct<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US" style="font-family:"Times New Roman","serif"">blebleble
<br>
R LATTICE,NONEQUIV.ATOMS 5 155
R32
<br>
MODE OF CALC=RELA unit=bohr
<br>
8.364065 8.364065 35.454261 90.000000
90.000000120.000000
<br>
ATOM -1: X=0.00000000 Y=0.00000000
Z=0.00000000<br>
MULT= 1 ISPLIT= 4<br>
K NPT= 781
R0=.000050000 RMT= 2.50000
Z: 19.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br>
0.0000000 1.0000000
0.0000000<br>
0.0000000 0.0000000
1.0000000<br>
ATOM -2: X=0.72172000 Y=0.72172000
Z=0.72172000<br>
MULT= 2 ISPLIT= 4<br>
-2: X=0.27828000 Y=0.27828000
Z=0.27828000<br>
F NPT= 781
R0=.000100000 RMT= 1.56
Z: 9.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br>
0.0000000 1.0000000
0.0000000<br>
0.0000000 0.0000000
1.0000000<br>
ATOM -3: X=0.80242000 Y=0.80242000
Z=0.80242000<br>
MULT= 2 ISPLIT= 4<br>
-3: X=0.19758000 Y=0.19758000
Z=0.19758000<br>
Be NPT= 781
R0=.000100000 RMT= 1.28
Z: 4.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br>
0.0000000 1.0000000
0.0000000<br>
0.0000000 0.0000000
1.0000000<br>
ATOM -4: X=0.50000000 Y=0.19045000
Z=0.80955000<br>
MULT= 3 ISPLIT= 8<br>
-4: X=0.80955000 Y=0.50000000
Z=0.19045000<br>
-4: X=0.19045000 Y=0.80955000
Z=0.50000000<br>
O NPT= 781
R0=.000100000 RMT= 1.38
Z: 8.00000 <br>
LOCAL ROT MATRIX: 0.0000000 0.5000000
0.8660254<br>
0.0000000-0.8660254
0.5000000<br>
1.0000000 0.0000000
0.0000000<br>
ATOM -5: X=0.50000000 Y=0.50000000
Z=0.50000000<br>
MULT= 1 ISPLIT= 4<br>
B NPT= 781
R0=.000100000 RMT= 1.19
Z: 5.00000 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<br>
0.0000000 1.0000000
0.0000000<br>
0.0000000 0.0000000
1.0000000<br>
6
NUMBER OF SYMMETRY OPERATIONS<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
1<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
2<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
3<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
4<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
5<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
6<o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">KBBF.in1c<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US" style="font-family:"Times New Roman","serif"">WFFIL EF=-.100583812400 (WFFIL, WFPRI, ENFIL, SUPWF) <br>
5.00 10
4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
0.30
4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<br>
0
-2.30 0.002 CONT 1<br>
0
0.30 0.000 CONT 1<br>
1
-1.08 0.002 CONT 1<br>
1
0.30 0.000 CONT 1<br>
0.30
3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<br>
0
-1.90 0.002 CONT 1<br>
0
0.30 0.000 CONT 1<br>
1
0.30 0.000 CONT 1<br>
0.30
2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<br>
0
0.30 0.000 CONT 1<br>
0
-7.51 0.001 STOP 1<br>
0.30
3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<br>
0
-1.46 0.002 CONT 1<br>
0
0.30 0.000 CONT 1<br>
1
0.30 0.000 CONT 1<br>
0.30
2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<br>
0
0.30 0.000 CONT 1<br>
1
0.30 0.000 CONT 1<br>
K-VECTORS FROM UNIT:4 -11.0
1.5 54 emin / de (emax=Ef+de) / nband<o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">KBBF.in2c<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="EN-US" style="font-family:"Times New Roman","serif"">TOT (TOT,FOR,QTL,EFG,FERMI)<br>
-14.00
52.00 0.50 0.05 1
EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
0 0
2 0 -3 3 4 0 4 3 -5 3
6 0 6 3 6 6<br>
0 0
1 0 2 0 3 0 3
3 -3 3 4 0 4 3 -4 3
5 0 5 3 -5 3 6 0 6
3 -6 3 6 6 -6 6<br>
0 0
1 0 2 0 3 0 3
3 -3 3 4 0 4 3 -4 3
5 0 5 3 -5 3 6 0 6
3 -6 3 6 6 -6 6<br>
0 0
1 0 2 0 2 2 -2 2
3 0 3 2 -3 2 4 0 4
2 -4 2 4 4 -4 4 5 0 5
2 -5 2 5 4 -5 4 6 0 6
2 -6 2 6 4 -6 4 6 6 -6 6<br>
0 0
2 0 -3 3 4 0 4 3 -5 3
6 0 6 3 6 6<br>
14.00 GMAX<br>
NOFILE
FILE/NOFILE write recprlist</span><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";
mso-fareast-font-family:等线;color:#444444;mso-font-kerning:0pt"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">2, In some papers, they said ‘The potential and charge
density in the muffin-tin (MT) spheres are expanded in spherical harmonics with
lmax = 8 and non-spherical components up to lmax = 6.’I don’t know how to set
different lmax value during the calculation. Can anyone tell me how to do ?</span><span lang="EN-US" style="font-size:10.5pt;font-family:"Times New Roman","serif";
mso-fareast-font-family:等线;color:#444444"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">Thanks very much.</span><span lang="EN-US" style="font-size:
10.5pt;font-family:"Times New Roman","serif";mso-fareast-font-family:等线;
color:#444444"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">Yours</span><span lang="EN-US" style="font-size:10.5pt;
font-family:"Times New Roman","serif";mso-fareast-font-family:等线;color:#444444"><o:p></o:p></span></p>
<p class="ecxmsonormal" style="margin-bottom:16.2pt;text-align:justify;
text-justify:inter-ideograph;background:white"><span lang="EN-US" style="font-size:14.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
等线;color:#444444">Qun Jing</span><span lang="EN-US" style="font-size:10.5pt;
font-family:"Times New Roman","serif";mso-fareast-font-family:等线;color:#444444"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman","serif""> </span></p> </div></body>
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