<div dir="auto">This appears to be due to a silly approach in gfortran, and almost certainly is not an error/problem and can be ignored -- see <a href="https://stackoverflow.com/questions/44308577/ieee-underflow-flag-ieee-denormal-in-fortran-77">https://stackoverflow.com/questions/44308577/ieee-underflow-flag-ieee-denormal-in-fortran-77</a>.<br><br><div data-smartmail="gmail_signature">_____<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">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, May 9, 2018, 6:35 AM Ramsewak Kashyap <<a href="mailto:kashyaprs89@gmail.com">kashyaprs89@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<pre>Sir, <br>I am trying one most common example TiC in newly installed wien2k code. and getting following error:<br><br><br>next is setrmt
next is nn
STOP NN ENDS
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 40.893689999999992 40.893689999999992 40.893689999999992
ATOM 1 Ti ATOM 2 C
RMT( 1)=2.12000 AND RMT( 2)=1.74000
SUMS TO 3.86000 LT. NN-DIST= 4.08937
ATOM 2 C ATOM 1 Ti
RMT( 2)=1.74000 AND RMT( 1)=2.12000
SUMS TO 3.86000 LT. NN-DIST= 4.08937
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is sgroup
> sgroup (16:23:21) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Names of point group: m-3m 4/m -3 2/m Oh
Number and name of space group: 225 (F m -3 m)
next is symmery
> symmetry (16:23:21) Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is lstart
2 Atoms found: Ti C
generate atomic configuration for atom 1 : Ti
generate atomic configuration for atom 2 : C
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LSTART ENDS
> inputfiles prepared (16:23:21)
inputfiles prepared
next is kgen
STOP KGEN ENDS
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.331 1.331 1.331 10.000 10.000 10.000
47 k-points generated, ndiv= 10 10 10
next is dstart
> dstart -p (16:23:21) running dstart in single mode</pre>
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<div class="m_-8224131496951125445gmail_signature" data-smartmail="gmail_signature">
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<div>Ram
<div class="gmail_default">
Kashyap<br>
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Saha Institute of Nuclear Physics<br>
9473811023</div>
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