Dear exciting community
I’m calculating bse for an organic compound.
With the following input.xml, I faced this error:
Error(getbsemat): inconsistent (k, kp)-index
requested : 22
stored at requested position : 0
Abort
What does this error mean?
Input.xml is:
<input>
<title>organic</title>
<structure speciespath="/opt/exciting/species" autormt="false">
<crystal>
<basevect>36.00892824 0.000000000 0.000000000</basevect>
<basevect>0.000000000 12.35085255 0.000000000</basevect>
<basevect>0.000000000 0.000000000 9.428385065</basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.16">
<atom coord="0.12286284 0.73723239 0.45231397"/>
<atom coord="0.87713126 0.26275796 0.95227633"/>
<atom coord="0.37623444 0.73731871 0.95218094"/>
<atom coord="0.62376003 0.26269135 0.45221567"/>
<atom coord="0.16754693 0.90544699 0.46917516"/>
<atom coord="0.83247506 0.09448437 0.96912521"/>
<atom coord="0.33141615 0.90524404 0.96910577"/>
<atom coord="0.66860541 0.09482330 0.46915155"/>
<atom coord="0.09495980 0.03217747 0.83109198"/>
<atom coord="0.90502317 0.96798342 0.33136552"/>
<atom coord="0.40397136 0.03253987 0.33090399"/>
<atom coord="0.59601144 0.96729982 0.83062625"/>
<atom coord="0.15374596 0.05729737 0.66158607"/>
<atom coord="0.84626723 0.94273745 0.16175266"/>
<atom coord="0.34514332 0.05724960 0.16148162"/>
<atom coord="0.65486957 0.94271490 0.66131121"/>
<atom coord="0.06454089 0.71013945 0.61815687"/>
<atom coord="0.93542222 0.28998484 0.11831495"/>
<atom coord="0.43461348 0.71066486 0.11796647"/>
<atom coord="0.56534940 0.28921018 0.61780130"/>
<atom coord="0.05139902 0.86175196 0.80835012"/>
<atom coord="0.94856522 0.13845515 0.30860385"/>
<atom coord="0.44766469 0.86237962 0.30810658"/>
<atom coord="0.55229934 0.13741328 0.80784642"/>
</species>
<species speciesfile="N.xml" rmt="1.16">
<atom coord="0.13734107 0.58222363 0.24727830"/>
<atom coord="0.86267159 0.41767255 0.74709885"/>
<atom coord="0.36189466 0.58215669 0.74714223"/>
<atom coord="0.63812092 0.41795255 0.24732837"/>
<atom coord="0.19896967 0.22227375 0.69195037"/>
<atom coord="0.80106400 0.77771671 0.19215673"/>
<atom coord="0.29981313 0.22201023 0.19184612"/>
<atom coord="0.70022004 0.77799851 0.69163642"/>
</species>
<species speciesfile="O.xml" rmt="1.16">
<atom coord="0.09597083 0.43608013 0.22748155"/>
<atom coord="0.90405008 0.56378918 0.72718052"/>
<atom coord="0.40347814 0.43656058 0.72696929"/>
<atom coord="0.59654457 0.56357205 0.22726839"/>
<atom coord="0.18962314 0.60326676 0.10154746"/>
<atom coord="0.81039792 0.39658931 0.60132774"/>
<atom coord="0.30951353 0.60261582 0.60173391"/>
<atom coord="0.69050754 0.39752416 0.10194652"/>
</species>
<species speciesfile="H.xml" rmt="0.66">
<atom coord="0.23083241 0.24905437 0.53015022"/>
<atom coord="0.76919289 0.75085709 0.03040273"/>
<atom coord="0.26791937 0.24865871 0.03007277"/>
<atom coord="0.73210529 0.75142837 0.52981714"/>
<atom coord="0.17830683 0.35115427 0.77622391"/>
<atom coord="0.82172274 0.64888080 0.27659384"/>
<atom coord="0.32040132 0.35099523 0.27615324"/>
<atom coord="0.67962878 0.64897164 0.77578544"/>
<atom coord="0.21210608 0.91677716 0.33412133"/>
<atom coord="0.78793972 0.08301893 0.83395319"/>
<atom coord="0.28681099 0.91621614 0.83417475"/>
<atom coord="0.71323457 0.08398683 0.33434096"/>
<atom coord="0.08436387 0.14874592 0.98155243"/>
<atom coord="0.91561788 0.85146575 0.48190440"/>
<atom coord="0.41450245 0.14922538 0.48132520"/>
<atom coord="0.58547866 0.85056316 0.98096782"/>
<atom coord="0.03092629 0.57676721 0.59781831"/>
<atom coord="0.96901138 0.42341905 0.09801474"/>
<atom coord="0.46829362 0.57741736 0.09763411"/>
<atom coord="0.53164428 0.42239637 0.59742946"/>
<atom coord="0.00625679 0.84735294 0.94131004"/>
<atom coord="0.99369415 0.15293541 0.44162891"/>
<atom coord="0.49282291 0.84823494 0.44106192"/>
<atom coord="0.50712766 0.15147600 0.94073555"/>
</species>
</structure>
<groundstate
xctype="LDA_PW"
rgkmax="2.7"
ngridk="2 4 4"
maxscl="250"
nempty="30"
gmaxvr="14">
</groundstate>
<xs xstype="BSE"
rgkmax="2.70"
ngridq="2 4 4"
ngridk="2 4 4"
nempty="30"
lmaxapwwf="3.0"
gqmax="1.7"
broad="0.003674933"
tevout="true" nosym="true">
<energywindow intv="0.0 1.5"
points="2400" />
<screening screentype="full"
nempty="110" />
<BSE bsetype="singlet"
nstlbse="82 104 1 30"
nstlbsemat="82 104 1 30"
aresbse="false"/>
<qpointset>
<qpoint> 0.0 0.0 0.0 </qpoint>
</qpointset>
</xs>
</input>
Thank you
Best wishes
Hajar