<div dir="ltr">Dear Wien2k users,<br>
<br>
I'm trying to perform simulations of InN replacing some oxygen atoms
with nitrogen. I've created a supercell with 72 atoms and introduced 12
oxygen atoms. So I removed 12e from case.in2c and then inserted -12 in
case.inm in order to maintain neutrality. <br>
Everything went good for a GGA or LDA calculation, but when I tried to implement mBJ the following very known problem occurs:<br>
<font size="1"><br><i>
Error in LAPW1
<br>
'SELECT' - no energy limits found for atom 1 L= 1
<br>
'SELECT' - E-bottom -200.00000 E-top -200.00000 </i></font><i><br></i>
<br>
My <b>case.in1c </b>tested before applying mBJ was:<br>
<i><br></i><font size="1"><i>
WFFIL EF=.362400152350 (WFFIL, WFPRI, ENFIL, SUPWF)
<br>
5.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
<br>
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
<br>
1 0.30 0.000 CONT 1
<br>
1 -5.28 0.001 STOP 1
<br>
2 -1.03 0.002 CONT 1
<br>
2 0.30 0.000 CONT 1
<br>
0 0.30 0.000 CONT 1
</i><br></font>
<br>
I tried using overall energy linearization at 0.13 ry and the same problems occurs. Doing grep :E1_0001 for this <b>case.scf</b> I got:<br>
<font size="1"><br><i>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM In1
<br>
:e__0001: OVERALL ENERGY PARAMETER IS 0.1329
<br>
OVERALL BASIS SET ON ATOM IS LAPW
<br>
:E1_0001: E( 1)= 0.1329
<br>
APW+lo
<br>
:E1_0001: E( 1)= -4.9563 E(BOTTOM)= -5.063 E(TOP)= -4.849 2 3 131
<br>
LOCAL ORBITAL
<br>
:E2_0001: E( 2)= -0.5665 E(BOTTOM)= -0.990 E(TOP)= -0.143 1 2 141
<br>
APW+lo
<br>
:E2_0001: E( 2)= 0.1329
<br>
LOCAL ORBITAL
<br>
:E0_0001: E( 0)= 0.1329
<br>
APW+lo</i></font><br>
<br>
The<b> case.output1</b> is in attachment.<br>
<br>
I've searched about this problem on other emails and tested many
options. I'm trying to manually change Linearization Energy for atom 1..
but until now I got no success. <br>
<br>
Any help would be welcome. <br>
Thanks. <br>
<br><br>
Yocefu Hattori<br>
University of Sao Paulo - Brazil <br></div>