<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">Yes, the problem seems to come from
more atoms/cell.</font></p>
<p><font face="Times New Roman">I haven't had a chance to look
further into it. However, the top part of Fe3O4.vspup looks
like this:</font></p>
<font face="Times New Roman"> TOTAL SPHERICAL POTENTIAL IN MT
SPHERES 4.ITERATION<br>
NORM: V*R<br>
<br>
ATOMNUMBER = 1<br>
NUMBER OF LM 1<br>
<br>
<br>
VLM(R) FOR L 0 M= 0<br>
</font><br>
<font face="Times New Roman">
-1.612208136723E+01-1.612505614265E+01-1.612625490565E+01-1.612617348723E+01</font><br>
<font face="Times New Roman"> ...</font>
<p><font face="Times New Roman">Looks like there are 5 read
statements between lines 53 and 62 in SRC_optic/atpar_op.f:</font></p>
<font face="Times New Roman"> READ(17+is,2032) ISCF <-
Believe this may be reading the scf ITERATION number</font><br>
<font face="Times New Roman"> READ(17+is,1980) <-
Believe this is for eating one of the two blank lines before </font><font
face="Times New Roman"><font face="Times New Roman">VLM(R) FOR L
0 M= 0</font> <br>
READ(17+is,2000) IDUMMY <- Believe this eats the line for
</font><font face="Times New Roman"><font face="Times New Roman">VLM(R)
FOR L 0 M= 0</font>
<br>
READ(17+is,2031) <- Believe this eats the blank line
after </font><font face="Times New Roman"><font face="Times New
Roman"><font face="Times New Roman">VLM(R) FOR L 0 M= 0</font>
</font> <br>
READ(17+is,iform1) ( VR(J), J=1,JRI(JATOM) ) <- Believe
this is designed to read the values
-1.612208136723E+01-1.612505614265E+01 ...<br>
</font>
<p><font face="Times New Roman">I'm not seeing what reads the
"NORM: V*R" and the other 4 lines. Currently, I don't know,
but my guess is that either the vsp[up/dn] format outputted by
lapw0 changed or vsp[up/dn] may need to be generated differently
to get a compatibility format to the read statements in </font><font
face="Times New Roman"><font face="Times New Roman">atpar_op.f
for</font> optic.</font></p>
<div class="moz-cite-prefix">On 6/27/2018 2:34 AM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:01ff56f9-58b8-cb23-d44c-2fbe5d759143@theochem.tuwien.ac.at">Did
you try bccFe ?? This runs for me (and I would like to get a hint
if the problem comes from more atoms/cell or if your optics is not
updated properly)
<br>
</blockquote>
</body>
</html>