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<div class="moz-cite-prefix">For option 7 with 15 structures and 1%
change during x optimize on the initial struct file that you
provided, the TlSbSe2_mon__11.0.struct does not pass "x nn" as the
struct file has a multiplicity problem (Mult not equal):<br>
<br>
username@computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0<br>
username@computername:~/wiendata/TlSbSe2$ cd TlSbSe2_mon__11.0/<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$">username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$</a> cp
../TlSbSe2_mon__11.0.struct .<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$">username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$</a> ls<br>
TlSbSe2_mon__11.0.struct<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$">username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$</a> x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about<br>
1.d-5, 20)]<br>
2<br>
...<br>
ATOM 8 Se ATOM 6 Sb <br>
RMT( 8)=2.36000 AND RMT( 6)=2.48000<br>
SUMS TO 4.84000 LT. NN-DIST= 4.87665<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
...<br>
NN created a new TlSbSe2_mon__11.0.struct_nn file <font
color="#ff0000"><= I did not try it, but you could try to use
the struct file suggested by x nn.</font><br>
...<br>
<br>
On 4/8/2015 5:40 AM, wasim raja Mondal wrote:<br>
</div>
<blockquote
cite="mid:CAGfip2UL7i=guK1HSgz9bp_VG2Fbnj=Nt0DzegHP=dhrchpr=w@mail.gmail.com"
type="cite">
<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>
</div>
</blockquote>
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