<div dir="ltr"><p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Dear
all, </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Recently,
I had sent a mail about a failure of calculations in the first step of SCF
cycle. I had solved the problem by changing a procedure for preparing
case.struct file according to User Guide, FAQ page, and reply of my previous questions.
Now, I have another question about the use of case.in1c file which is the input
file of LAPW1. </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Following
is the part of the case.in1c file that I used for my calculation. </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Now,
I have another question about the use of case.in1c file which is the input file
of LAPW1, because another ERROR was occurred on the LAPW2 in the second step of
SCF cycle with </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><b><u><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">## Original case.in1c
file generated from WIEN2k</font></span></u></b></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">6.0 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">0.30 4 0
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 0 0.30
0.000 CONT 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 0 -5.57
0.001 STOP 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 1 0.30
0.000 CONT 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 1 -3.12
0.001 STOP 1.</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">K-VECTORS FROM UNIT:4
-14.0 1.5 2565
emin / de (emax=Ef+de) / nband</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Since
the SCF calculation was failed in the second step of SCF cycle with the ERROR
message of LAPW2 related to the GHOST BAND, I was tried to fix the problem by
modifying case.in1c file according to the relevant references. In FAQ page in
WIEN2k official site (<a href="http://www.wien2k.at/reg_user/faq/qtlb.html">http://www.wien2k.at/reg_user/faq/qtlb.html</a>),
there is a tip for modifying case.in1c file with the calculated “:FER” value in
case.scf2 file, and following is referred from that page. </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><i><span lang="EN-US"><font face="times new roman, serif">From the scf2 file above
you see that the Fermi energy (and also the state where the large QTL-B value
occurs) is above 1 Ryd. The default energy-parameters in case.in1 are at 0.3
Ry, and this is too far from the actual eigenvalues, so that the "linearization"
is not accurate enough anymore. You may need to set the energy parameters in
case.in1 and replace all 0.3 by 0.8 (in general, take a value about 0.2 Ry
below EFermi). </font></span></i></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Similar
to the example in the FAQ page, I had tried to change the parameters in
case.in1c file with the calculated “:FER” value in case.in2c file. Following is
the part of case.in1c file that modified from the automatically generated by
LSTART. The calculated “:FER” value was ~0.1 Ry. So, I had changed “EF=###”
value in LINE 1 from “EF=0.50000” to “EF=0.10000”. And then I also had changed
the GLOBAL E-PARAMETER (defined Etrial in User Guide) and some of energy
parameters for each l-resolved local orbitals (defined El in User guide). The
Etrial in LINE 1 and El values in LINE 4 and LINE 6 were changed from 0.30 to
-0.10 as EF-0.2 as mentioned in the FAQ page. </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><b><u><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">## Modified case.in1c
file after the calculation is failed in the second step of SCF cycle</font></span></u></b></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">WFFIL EF= 0.10000 (WFFIL, WFPRI, ENFIL, SUPWF)</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">6.0 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">-0.10 4 0
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 0 -0.10
0.000 CONT 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 0 -5.57
0.001 STOP 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 1 -0.10
0.000 CONT 1</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif"> 1 -3.12
0.001 STOP 1.</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%;color:rgb(0,0,204)"><font face="times new roman, serif">K-VECTORS FROM UNIT:4
-14.0 1.5 2565
emin / de (emax=Ef+de) / nband</font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">In
the User Guide of WIEN2k, it is said that the “EF=####” option flag in LINE 1
will replace the Etrial value in LINE 3. And El values with “de=0.000” at LINE
4 and LINE 6 will be replaced by the Etrial value in LINE 3 as described in the
User Guide. And it means that the “EF=####” option flag in LINE 1 will define
the trial energy parameters, i.e., Etrial and El with de=0.000, in case.in1c
file. </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Now
this is the question. In this case, are there any other necessities to change
those Etrial and El values in LINE3, LINE 4 and 6? Why should I change those values
as described in the FAQ page? Does not “EF=####” option flag define other
energy parameters as mentioned in the User Guide? If so, the only thing that I
have to do to modify the case.in1c file with the calculated “:FER” value in
case.scf2 file is changing “EF=####” value in LINE1. Is it correct? </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Thanks
for reading such long questions. Any help will be gratefully appreciated. </font></span></p>
<p class="MsoNormal"><span lang="EN-US" style="line-height:115%"><font face="times new roman, serif"> </font></span></p>
<span lang="EN-US" style="line-height:115%"><font face="times new roman, serif">Best
regards, YOOSOO</font></span><br></div>