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<DIV><FONT size=2><FONT face="Times New Roman" size=3>Dear PWscf users,<BR><BR>I
am very sorry for previous E-mail format which is delivered by
WebMail.</FONT></FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2><FONT face="Times New Roman" size=3>I have generated Ga 3d PP
with FHI98PP, and check by band structure of </FONT></FONT></DIV>
<DIV><FONT size=2><FONT face="Times New Roman" size=3>zb GaN with ABINIT. It
seems ok. But when I use the same PP files to </FONT></FONT></DIV>
<DIV><FONT size=2><FONT face="Times New Roman" size=3>transforms as UPF format,
check it with PWscf, I got the wrong band structure.<BR><BR>I have seen before
in ABINIT, caused by impropriety of lloc value. I guess it's
</FONT></FONT></DIV>
<DIV><FONT size=2><FONT face="Times New Roman" size=3>same problem. It is not
the problem of Ecut(ecutwfc).<BR><BR>I can't find any variable to set lloc in
UPF format. May be it is locate somewhere else?<BR><BR>If someone has
experiences to treat Ga 3d as valence electrons with PWscf, </FONT></FONT></DIV>
<DIV><FONT size=2><FONT face="Times New Roman" size=3>Would you please to share
your some recipes or knowhow ?<BR><BR>Thank
you!<BR><BR>=======================================================<BR>Lu Fu-Fa,
Doctoral Student, E-mail: </FONT><A href="mailto:g930102@ccit.edu.tw"><FONT
face="Times New Roman" size=3>g930102@ccit.edu.tw</FONT></A><BR><FONT
face="Times New Roman"><FONT size=3>Semiconductors Lab., Dept. of Applied
Physics<BR>Chung Cheng Institute of Technology (CCIT),
Taiwan<BR>=======================================================<BR><BR>Here is
my process of FHI2UPF<BR><BR>$ ../bin/fhi2upf<BR> input PP file in FHI
format > 31-Ga-3d-fhil3.cpi<BR>Pseudopotential successfully read<BR>Atom name
> Ga<BR>l local > 2<BR>DFT > PW91<BR>Wavefunction # 1: label, occupancy
> 4S, 2<BR>Wavefunction # 2: label, occupancy > 4P, 1<BR>Wavefunction # 3:
label, occupancy > 3D, 10<BR>Wavefunction # 4: label, occupancy > 4F,
0<BR>Pseudopotential successfully converted<BR>Output PP file in UPF format
: 31-Ga-3d-fhil3.cpi.UPF</FONT><BR></DIV></FONT></FONT></BODY></HTML>