<div dir="ltr"><div>Yes Sir, I am using 19.1 version. <br></div><div>Thank you very much !<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 28, 2020 at 1:21 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>It is not an error, it is an informational (info) message that you can safely ignore. It appears that your calculation is working fine. The latest version (19.2) won't show this message, you appear to be using an older version.</div><div dir="auto"><br><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><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Aug 27, 2020, 23:38 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>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" rel="noreferrer noreferrer" target="_blank">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="https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BIojs4T6QB2GVXS4aAXBvV5ZSm8Ij-5QCewj7xEEHo_JfcsBBjMwME2eT-ee06d9wSRcRQ$" rel="noreferrer noreferrer 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 noreferrer 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 noreferrer 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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