<div dir="ltr">Dear Wien2K user<div>I am facing the following problem in the initialization please help me.</div><div>Thanks in advance</div><div>regards</div><div>sikander<br><div><br></div><div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">-6.0</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">LSTART
ENDS</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">0.043u
0.014s 0:05.41 0.9% 0+0k 0+120io
0pf+0w</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">ERROR
!!! nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test
362 1 9.999999974752427E-007 nstop, iter,
tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1
9.999999974752427E-007</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">You
have to change your atomic configuration in NiO_new.inst </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">----->
continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">c</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">----->
in NiO_new.in1_st select
RKmax ( usually 5.0 - 9.0 )</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">----->
in NiO_new.in2_st select
LM's, GMAX and Fermi-Energy method</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">> inputfiles prepared (10:34:19) </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">> inputfiles for lapw1c/2c prepared, no
inversion present (10:34:19) </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">> kgen (10:34:19) 1
symmetry operations without inversion</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> inversion added (non-spinpolarized non-so
calculation)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows
to specify 3 divisions of G)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">20</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> length of reciprocal lattice vectors: 1.319
1.319 1.319 2.714
2.714 2.714</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> Shift of k-mesh allowed. Do you want to
shift: (0=no, 1=shift)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">1 </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> 4
k-points generated, ndiv=
2 2 2</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">KGEN
ENDS</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">0.000u
0.008s 0:07.88 0.0% 0+0k 24+32io
2pf+0w</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">----->
check in NiO_new.klist number of generated K-points</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">----->
continue with dstart or execute kgen again or exit (c/e/x)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">c</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">> dstart -c -p (10:34:32)
running dstart in single mode</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">forrtl:
severe (24): end-of-file during read, unit 81, file
/data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">Image PC Routine Line Source </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">dstart 0000000000457385 Unknown Unknown Unknown</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">dstart 000000000040FBBE init_ 132 init.F</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">dstart 000000000040E921 MAIN__ 15 dstart.F</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">dstart 0000000000403A36 Unknown Unknown Unknown</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">libc.so.6 000000395661ECDD Unknown Unknown Unknown</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">dstart 0000000000403929 Unknown Unknown Unknown</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">0.023u
0.037s 0:00.06 83.3% 0+0k 0+24io
0pf+0w</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif">error:
command
/home/khanw/wien2k_13_comp/dstartpara -c dstart.def failed</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:8pt;font-family:'Times New Roman',serif"> stop error</span></p></div></div></div>