<div dir="ltr">Dear all,<div><br></div><div> Thank you for your replies. The problem is solved by following my earlier query in the list.</div><div><br></div><div>Thanks once again.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 12 Feb 2022 at 19:44, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>What cycle is that for? As described at [1], case.dmatup/dn must
be present for orb to run. If it is happening in the first scf
cycle, it might be fine since I believe case.dmatup/dn are created
during cycle 1 such that you won't see orb until cycle 2. <br>
</p>
<p>[1]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19351.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19351.html</a></p>
Kind Regards,<br>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 2/12/2022 6:35 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have started a simulation
with GGA+U approach. However, during SCF, I have noticed, orb
-up/orb - dn is not coming...the case.dayfile is given below
as;</div>
<div><br>
</div>
<div>:CHARGE convergence: 0 0.0001 .1006582<br>
:ENERGY convergence: 0 0.0001 .0488929450000000<br>
> mixer -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k
0+2048io 0pf+0w<br>
> lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k
0+240io 0pf+0w<br>
> lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k
24+240io 1pf+0w<br>
> lapw2 -dn -orb (19:00:22) 6.2u 4.9s 0:04.63
241.9% 0+0k 0+1720io 0pf+0w<br>
> lapw2 -up -orb (19:00:17) 7.0u 5.7s 0:04.96
257.8% 0+0k 408+1752io 2pf+0w<br>
> lapw1 -dn -orb (18:59:49) 49.8u 20.2s 0:27.96
250.8% 0+0k 0+27168io 0pf+0w<br>
> lapw1 -up -orb (18:59:20) 48.8u 22.1s 0:28.78
246.7% 0+0k 416+27704io 2pf+0w<br>
> lapw0 (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k
960+864io 3pf+0w</div>
<div><br>
</div>
<div>Am I doing something wrong??</div>
<div><br>
</div>
<div>with regards,<br>
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>