thanks dear Caterina

input.xml is below:

<input>

<title>my case</title>

<structure speciespath="/home/mina/exciting/species" autormt="false">

<crystal>
<basevect>16.096457122 0.000000000 0.000000000</basevect>
<basevect>0.000000000 11.331897047 0.000000000</basevect>
<basevect>-0.57538792 0.000000000 23.049303126</basevect>
</crystal>

<species speciesfile="C.xml" rmt="1.16">
<atom coord="0.32218239 0.11269320 0.94013915"/>
<atom coord="0.67781676 0.88730712 0.05986037"/>
<atom coord="0.17784018 0.61269894 0.55990759"/>
<atom coord="0.82216083 0.38730153 0.44009299"/>
<atom coord="0.27916681 0.89763820 0.90371573"/>
<atom coord="0.72083308 0.10236152 0.09628433"/>
<atom coord="0.22086546 0.39763464 0.59634741"/>
<atom coord="0.77913485 0.60236527 0.40365268"/>
<atom coord="0.35805456 0.80096287 0.81857485"/>
<atom coord="0.64194546 0.19903695 0.18142524"/>
<atom coord="0.14188542 0.30091556 0.68143485"/>
<atom coord="0.85811475 0.69908448 0.31856522"/>
<atom coord="0.48113263 0.91705427 0.76597746"/>
<atom coord="0.51886762 0.08294540 0.23402275"/>
<atom coord="0.01875659 0.41697214 0.73398372"/>
<atom coord="0.98124319 0.58302767 0.26601610"/>
<atom coord="0.52345130 0.13311247 0.80513655"/>
<atom coord="0.47654871 0.86688736 0.19486349"/>
<atom coord="0.97644175 0.63307251 0.69482952"/>
<atom coord="0.02355825 0.36692742 0.30517043"/>
<atom coord="0.44597929 0.22824278 0.89092459"/>
<atom coord="0.55402051 0.77175702 0.10907536"/>
<atom coord="0.05399747 0.72822321 0.60908048"/>
<atom coord="0.94600277 0.27177669 0.39091959"/>
</species>

<species speciesfile="N.xml" rmt="1.18">
<atom coord="0.24069109 0.21546173 0.02717112"/>
<atom coord="0.75930691 0.78454046 0.97282733"/>
<atom coord="0.25940505 0.71549655 0.47290306"/>
<atom coord="0.74059705 0.28450582 0.52709855"/>
<atom coord="0.55695070 0.82807456 0.68064169"/>
<atom coord="0.44304964 0.17192495 0.31935861"/>
<atom coord="0.94287390 0.32797497 0.81929303"/>
<atom coord="0.05712563 0.67202460 0.18070661"/>
</species>

<species speciesfile="O.xml" rmt="1.18">
<atom coord="0.13149850 0.11356132 0.07219430"/>
<atom coord="0.86850278 0.88643846 0.92780666"/>
<atom coord="0.36856860 0.61357494 0.42787370"/>
<atom coord="0.63142993 0.38642478 0.57212518"/>
<atom coord="0.28057641 0.40969073 0.05609655"/>
<atom coord="0.71942515 0.59030873 0.94390414"/>
<atom coord="0.21961446 0.90981176 0.44403726"/>
<atom coord="0.78038353 0.09018742 0.55596172"/>
</species>

<species speciesfile="H.xml" rmt="0.66">
<atom coord="0.53703101 0.66969878 0.65414322"/>
<atom coord="0.46296878 0.33030105 0.34585681"/>
<atom coord="0.96282406 0.16961581 0.84580521"/>
<atom coord="0.03717605 0.83038409 0.15419471"/>
<atom coord="0.63841032 0.92117322 0.64018288"/>
<atom coord="0.36158961 0.07882643 0.35981713"/>
<atom coord="0.86136904 0.42103949 0.85971976"/>
<atom coord="0.13863077 0.57896016 0.14028007"/>
<atom coord="0.18278113 0.81016826 0.94174334"/>
<atom coord="0.81721858 0.18983166 0.05825659"/>
<atom coord="0.31732949 0.31022523 0.55837885"/>
<atom coord="0.68267111 0.68977502 0.44162143"/>
<atom coord="0.32471970 0.63518284 0.78992572"/>
<atom coord="0.67528041 0.36481693 0.21007439"/>
<atom coord="0.17519743 0.13512682 0.71009471"/>
<atom coord="0.82480267 0.86487321 0.28990537"/>
<atom coord="0.61792355 0.22267352 0.76579570"/>
<atom coord="0.38207648 0.77732634 0.23420438"/>
<atom coord="0.88205243 0.72270296 0.73422806"/>
<atom coord="0.11794742 0.27729687 0.26577175"/>
<atom coord="0.48103484 0.39149257 0.92149143"/>
<atom coord="0.51896466 0.60850753 0.07850832"/>
<atom coord="0.01900057 0.89150889 0.57852053"/>
<atom coord="0.98099999 0.10849129 0.42147972"/>
</species>

</structure>
<groundstate
do="skip"
xctype="LDA_PW"
rgkmax="2.7"
ngridk="3 3 2"
maxscl="250"
nempty="30"
gmaxvr="14">
</groundstate>

<xs xstype="BSE"
rgkmax="2.7"
ngridq="3 3 2"
ngridk="3 3 2"
nempty="50"
lmaxapwwf="3.0"
gqmax="2.0"
broad="0.003674933"
tevout="true" nosym="true">

<energywindow intv="0.0 1.5"
points="2800" />

<screening screentype="full"
nempty="140" />

<BSE bsetype="singlet"
nstlbsemat="84 104 1 25"
nstlbse="84 104 1 25"
aresbse="false"/>

<qpointset>
<qpoint> 0.0 0.0 0.0 </qpoint>
</qpointset>
</xs>

</input>

Dear Mina,

I suspect your problem stems from the fact that you obtained partially occupied states in your BSE calculation. You should be able to see it in the INFOXS.OUT, as well as in the EIGVAL_QMTXXX files.
If this is the problem, you can try to fix it by increasing the value of epsocc inside the groundstate element (e.g., epsocc=1.0d-9). I suggest you to repeat the ground state calculation and to use the result as a starting point for the BSE run.

I hope this solves your problem.

Best regards,
Caterina Cocchi
(exciting team)

Dear Caterina
Thanks a lot.

You are right, I solved the problem with your guidance.

All the best for you.