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<p>Your struct file is ok.</p>
<p>I guess you made an error during inittialization. I'd guess you
put the semicore states into the core. The default ecut=-6.0
should be kept.<br>
</p>
<p>Please use just the default -prec 1 and no other options for
init_lapw.</p>
<p>Regards<br>
</p>
<div class="moz-cite-prefix">Am 20.09.2023 um 19:44 schrieb
Changhoon Lee via Wien:<br>
</div>
<blockquote type="cite"
cite="mid:CAHGzE2L2PGRfC+BfCnsMryHVmqej9B4-z7T2Nis8Bu64pmS_fg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Hi, this is Changhoon Lee.
<div><br>
</div>
<div>I am simulating the TiC in the tutorial, but an error
occurs in the scf calculation.<br>
</div>
<div><br>
</div>
<div>I sent my structure to a professor in another lab and
simulated it, and he said it worked normally. (k-point = 500) <br>
So I think this problem is due to external factors such as
installation/computer.<br>
</div>
<div><br>
</div>
<div>I am also attaching the file to show that there is no
problem with my rescue file.<br>
</div>
<div>I can't proceed further with the simulation because I'm
stuck in the basics.<br>
Is it right to reinstall?<br>
</div>
<div><br>
</div>
<div>Best regards</div>
<div>Changhoon Lee<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">> stop error
ERROR: NEC01 charge leakage too large
CORE END
LAPW2 END
LAPW1 END
LAPW0 END</pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">
</pre>
<pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">TiC
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ti NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 22.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
C NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 6.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
</pre>
</div>
</div>
<br>
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</pre>
</blockquote>
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