<div dir="ltr">I was running with wien2k_14. I have reproduced the same error with wien2k_13. My structure file is given below:<br><br><br>TlSbSe2<br>P LATTICE,NONEQUIV.ATOMS: 8 4_P21<br>MODE OF CALC=RELA unit=ang<br> 17.093770 7.742211 23.902777 90.000000110.390000 90.000000<br>ATOM -1: X=0.05380000 Y=0.01130000 Z=0.85510000<br> MULT= 2 ISPLIT= 8<br> -1: X=0.94620000 Y=0.51130000 Z=0.14490000<br>Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0<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=0.06130000 Y=0.00700000 Z=0.39590000<br> MULT= 2 ISPLIT= 8<br> -2: X=0.93870000 Y=0.50700000 Z=0.60410000<br>Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0<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 -3: X=0.18780000 Y=0.00440000 Z=0.61250000<br> MULT= 2 ISPLIT= 8<br> -3: X=0.81220000 Y=0.50440000 Z=0.38750000<br>Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0<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 -4: X=0.20850000 Y=0.00400000 Z=0.10790000<br> MULT= 2 ISPLIT= 8<br> -4: X=0.79150000 Y=0.50400000 Z=0.89210000<br>Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0<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 -5: X=0.31480000 Y=0.49900000 Z=0.35950000<br> MULT= 2 ISPLIT= 8<br> -5: X=0.68520000 Y=0.99900000 Z=0.64050000<br>Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0<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 -6: X=0.41900000 Y=0.50800000 Z=0.11130000<br> MULT= 2 ISPLIT= 8<br> -6: X=0.58100000 Y=0.00800000 Z=0.88870000<br>Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0<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 -7: X=0.60530000 Y=0.00000000 Z=0.38160000<br> MULT= 2 ISPLIT= 8<br> -7: X=0.39470000 Y=0.50000000 Z=0.61840000<br>Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0<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 -8: X=0.65580000 Y=0.00800000 Z=0.10510000<br> MULT= 2 ISPLIT= 8<br> -8: X=0.34420000 Y=0.50800000 Z=0.89490000<br>Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0<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> 2 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 1 0 0.50000000<br> 0 0-1 0.00000000<br> 2<br><br><br><br><br><br><br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 8, 2015 at 5:05 PM, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On 08.04.2015 14:06, wasim raja Mondal wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
I think structure is correct because it has run successfully<br>
in quantum espresso. In the initialization I am getting this warning:<br></span>
Commandline: *x symmetry *<br>
Program input is: *""*<span class=""><br>
alpha(2) .gt. 91.0; reset to 90.1<br></span><span class="">
Is it reason for the error? How can I find alpha(2)? In which file?<br>
</span></blockquote>
<br>
I don't know.<span class=""><br>
<br>
On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>> wrote:<br>
</span><span class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
1) take the earliest version of WIEN<br>
</blockquote></blockquote>
<br></span>
Of course, I meant here the most fresh version, the last one.<span class="im HOEnZb"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
2) make a fresh directory and copy there the last struct and<br>
initialization files, reproduce the error under fresh WIEN,<br>
play with parameters in order to clear the problem,<br>
3) meanwhile, search the mailing list with the words SECLR4 - Error<br>
and see how it was solved earlier<br>
4) send us more information if you fail.<br>
<br>
You may also try slightly different lattice parameters, with a hope<br>
that this will help.<br>
By the way, make "x nn" and check if there is no overlapping for<br>
this struct file.<br>
</blockquote></blockquote>
<br></span><div class="HOEnZb"><div class="h5">
Lyudmila Dobysheva<br>
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Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.<br>
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RUSSIA<br>
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Tel.:7(3412) 432045(office), 722529(Fax)<br>
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