<div dir="auto"><div>Did you follow the instructions in the UG, including creating case.inorb? Did you check if it is right using the error files, e.g. do "x orb -up"?<br><br><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Feb 12, 2022, 7:36 AM shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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" data-smartmail="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></div></div>
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