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<DIV id=idOWAReplyText53834 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Dear WIEN users,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>It is clearly stated in the manual that to
do Spin-orbit (SO) computation, </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>one has to run a regular
scf calculation, save the results, initialize SO, and run
</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>the SO calculation, that is</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>(1) runsp_lapw -i 100 -ec
0.00001</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>(2) save results</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>(3) initso</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>(4) runsp_lapw -so -i 100 -ec
0.00001</FONT></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>My question is why run
non-SO first followed by SO. </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>What is wrong with just initializing SO and
going straight ahead </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>with the SO calculation (that is just
execute steps 3 and 4 and skip step 1).</FONT></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Thanks</FONT></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>R. Atta-Fynn</FONT> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
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