<div dir="ltr"><div>I have just installed WIEN2K and trying to do SCF calculation for TiC. <br></div><div><pre>in cycle 15 ETEST: .0001232550000000 CTEST: -.0002173
ec cc and fc_conv 0 1 1
MIXER END
CORE END
LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
LAPW1 END
LAPW0 END
hup: Command not found.
in cycle 14 ETEST: .0000963700000000 CTEST: .0039575
ec cc and fc_conv 1 0 1
MIXER END
CORE END
LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
LAPW1 END
LAPW0 END
hup: Command not found.
in cycle 13 ETEST: .0000161900000000 CTEST: .0082294
ec cc and fc_conv 1 0 1
MIXER END
CORE END
LAPW2 END
forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH
LAPW1 END
LAPW0 END
hup: Command not found.
---------------------------<br></pre><pre>The error continues in all cycles. <br></pre><pre>TiC.struct file is as follows---<br>-------------------------------------------<br><br>TiC <br>F LATTICE,NONEQUIV.ATOMS: 2 <br>MODE OF CALC=RELA unit=ang <br> 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 <br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Ti NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 22.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT= 2<br>C NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 6.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 48 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 4<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 5<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 6<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 7<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 8<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 9<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 10<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 11<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 12<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 13<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 14<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 15<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 16<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 17<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 18<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 19<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0-1 0 0.00000000<br> 20<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 21<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 22<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 23<br> 0 0-1 0.00000000<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 24<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 25<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 26<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 27<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 28<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 29<br>-1 0 0 0.00000000<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 30<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 31<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 32<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 33<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 34<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 35<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 36<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br>-1 0 0 0.00000000<br> 37<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 38<br> 0 0-1 0.00000000<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 39<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 1 0 0 0.00000000<br> 40<br> 0 0-1 0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 41<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 42<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 43<br> 0-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 44<br> 1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 45<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 46<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 0 1 0 0.00000000<br> 47<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> ------------------------------------------<br></pre><pre>Kindly tell the solution.<br></pre><pre>Thank you!<br></pre> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 27, 2020 at 5:02 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@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 dir="auto"><div>As stated in the mailing list guide <a href="http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/</a><div dir="auto"><br></div><div dir="auto">"<span style="font-family:helvetica,arial,sans-serif;font-size:16px;background-color:rgb(255,255,255)">You need to supply more info (what did you do so far?, what was the specific task?, what is in the error and output files,... maybe we need the struct-file, the scf-file or an input-file,.... as an attachment."</span></div><div dir="auto"><font face="helvetica, arial, sans-serif"><span style="font-size:16px"><br></span></font></div><div dir="auto"><font face="helvetica, arial, sans-serif"><span style="font-size:16px">In addition, is that a true error or just an information (info) printout?<br></span></font><div dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 27, 2020, 06:19 upasana Rani <<a href="mailto:chauhanupasana9600@gmail.com" rel="noreferrer" target="_blank">chauhanupasana9600@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 dir="ltr"><div>Dear Users, <br></div><div>Greetings!</div><div>I am using WIEN2k_19.1. When I run scf calculation using WC potential functional, I found this error.</div><div><pre>forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH<br>-------------------<br></pre>Kindly tell me the solution. <br></div><div>Thanks !<br></div></div>
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