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<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>Dear Dr. P.Blaha:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> Thank you for reply. I still have some
problems. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>The scf did not complete even one iteration. I think
there were some errors in case.in1. but I just followed files about LAPW by Dr.
S.Cottenier. first I run scf by default parameters, then run DOS and according
to that, I changed parameters in case.in1. for overall energy, I used the
middle of valence region. For special energy, I used the main weight of the
occupied part of each partial band with a step 0.001. For LO, I used the mean
value of bottom and top with 0.010. With LAPW basis for all. Apparently in DOS the
zero point is Fermi energy, and I took this into account when calculating
special energy. Is all right? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>Here with some part of helpup_1031:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>K-POINT: 0.0000 0.0000 0.0000
1401 91 1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> BAND# 1 E= -1.23270
WEIGHT= 0.0010000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 0
0.00000 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 1
0.00595 0.006
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 2 48.62869 **********
39650.872********************-40667.553<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> D-EG:
0.00000 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> D-T2G: 48.62869 **********
39650.872********************-40667.553<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 3
0.00037 0.000
0.000 0.000 0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 4
0.00025 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 5
0.00047 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 6
0.00002 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> BAND# 2 E= -1.23270
WEIGHT= 0.0010000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 0
0.00000 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 1
0.00595 0.006
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 2 48.62869 **********
39650.872********************-40667.553<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> D-EG:
0.00000 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> D-T2G: 48.62869 **********
39650.872********************-40667.553<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 3
0.00037 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 4
0.00025 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 5
0.00047 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> L= 6
0.00002 0.000
0.000 0.000
0.000 0.000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>And case.in1<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>WFFIL
(WFPRI, SUPWF)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 7.00
10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0.25 4
0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 2
0.38 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 2
0.30 0.010 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0
0.05 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 1
0.30 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0.25 4
0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 2
0.43 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 2
0.30 0.010 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0
0.09 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 1
0.34 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0.25 3
0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0
0.16 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 0
0.30 0.010 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'> 1
0.38 0.001 CONT 0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>K-VECTORS FROM UNIT:4
-7.0 1.5
emin/emax window<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'>Thank you very much.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Century><span lang=EN-US style='font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Century><span lang=EN-US style='font-size:
10.0pt'>hao<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Century><span lang=EN-US><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Century><span lang=EN-US><o:p> </o:p></span></font></p>
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