The imaginary part of the dielectric function is zero in a BSE calculation

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Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Fri Jul 15, 2022 1:01 pm

Dear the Yambo community,

I have performed a BSE calculation on top of a G0W0 calculation for the 2D hBN system using Yambo-5.1.0. However, I found that the imaginary part of the dielectric function is exactly zero when using the SLEPC solver.

Code: Select all

#    E/ev[1]            EPS-Im[2]          EPS-Re[3]          EPS_o-Im[4]        EPS_o-Re[5]
#
     0.00000000         0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999986E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999972E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.599999959E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.799999945E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.999999885E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.119999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.139999995E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.159999989E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.179999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999977E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.219999980E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.239999983E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.259999987E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.279999990E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.299999975E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.319999978E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.339999981E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.359999985E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.379999988E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999954E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.419999994E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.439999960E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.459999964E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.479999967E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.499999970E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.519999973E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.539999977E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.559999980E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.579999946E-1      0.00000000         1.00000000         0.00000000         1.00000000   
I also attach my input and report files.

Does anyone know what's wrong with this BSE calculation? Thank you very much!

Best wishes,
Longlong Li
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Longlong Li, PhD
Department of Physics
University of Antwerp

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Davide Sangalli
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Fri Jul 15, 2022 2:02 pm

Dear Longlong Li,
is also the alpha exactly zero ?

See also here: https://www.yambo-code.eu/faq/
When calculating absorption spectra using the truncated coulomb cutoff, I notice very small number in the imaginary macroscopic dielectric function, and the static real part is one, is that a problem?

Although I do not think this is the case.
I suspect that something did not work with the dipoles.
But I'm not sure why. Which version of the code did you compile ?

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Fri Jul 15, 2022 2:14 pm

Dear Davide,

Yes, the imaginary part of alpha is zero as well (not very small numbers but exactly zero)

I used the version 5.1.0 (the latest one) to do the BSE calculation.

Best,
Longlong
Longlong Li, PhD
Department of Physics
University of Antwerp

User avatar
Davide Sangalli
Posts: 610
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
Contact:

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Fri Jul 15, 2022 2:30 pm

I ask about the version because the one reported in the report is strange.

The last tagged (5.1.0) should have

Code: Select all

Yambo, 5.1.0 r.21180 h.4394c0edc
If one takes instead the 5.1 branch on gihub, which has few bug-fixes (we are going to tag a 5.1.1 soon) there should be

Code: Select all

Yambo, 5.1.0 r.21574 h.08ac288ff
Your report has something in between.

Anyway, can you repeat the calculation setting

Code: Select all

BSEprop =      'abs jdos'
This will give you also the jdos file with eigen-energies and eigenvalues.

If also the jdos is not meaningful, then I'd tend to suspect that the compilation and the linking of the blas / lapack is not working fine
Please also attach the config/report file

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Fri Jul 15, 2022 3:04 pm

I just repeated the calculation using BSEprop = 'abs jdos' . The jdos result seems O.K.,

Code: Select all

#    E/ev[1]            jdos-Im[2]         jdos-Re[3]         jdos_o-Im[4]       jdos_o-Re[5]
#
     0.00000000        0.570018310E-3     0.918675363E-1     0.302939443E-2     0.968399882   
    0.199999986E-2     0.570304052E-3     0.918903500E-1     0.303022563E-2     0.968520701   
    0.399999972E-2     0.570590084E-3     0.919131562E-1     0.303105754E-2     0.968642414   
    0.599999959E-2     0.570876407E-3     0.919359922E-1     0.303188805E-2     0.968763590   
    0.799999945E-2     0.571162847E-3     0.919588357E-1     0.303272088E-2     0.968883991   
    0.999999885E-2     0.571449520E-3     0.919816867E-1     0.303355278E-2     0.969005644   
    0.119999992E-1     0.571736426E-3     0.920045301E-1     0.303438120E-2     0.969128013   
    0.139999995E-1     0.572023448E-3     0.920274183E-1     0.303521869E-2     0.969248772   
    0.159999989E-1     0.572310819E-3     0.920502990E-1     0.303604966E-2     0.969369233   
    0.179999992E-1     0.572598423E-3     0.920732096E-1     0.303688156E-2     0.969491363   
    0.199999977E-1     0.572886143E-3     0.920961052E-1     0.303771766E-2     0.969613314   
    0.219999980E-1     0.573174097E-3     0.921190158E-1     0.303855329E-2     0.969735503   
    0.239999983E-1     0.573462166E-3     0.921419486E-1     0.303938752E-2     0.969856381   
    0.259999987E-1     0.573750760E-3     0.921649039E-1     0.304022268E-2     0.969978273   
    0.279999990E-1     0.574039354E-3     0.921878591E-1     0.304105645E-2     0.970100105   
    0.299999975E-1     0.574328180E-3     0.922108144E-1     0.304189464E-2     0.970221639   
    0.319999978E-1     0.574617239E-3     0.922337845E-1     0.304272748E-2     0.970343471   
    0.339999981E-1     0.574906531E-3     0.922567695E-1     0.304356846E-2     0.970464408   
    0.359999985E-1     0.575196114E-3     0.922797844E-1     0.304440456E-2     0.970586658   
    0.379999988E-1     0.575485814E-3     0.923027918E-1     0.304523832E-2     0.970708072   
    0.399999954E-1     0.575775746E-3     0.923258141E-1     0.304607744E-2     0.970829785   
    0.419999994E-1     0.576065970E-3     0.923488513E-1     0.304691400E-2     0.970950544   
    0.439999960E-1     0.576356484E-3     0.923719108E-1     0.304775196E-2     0.971073568   
    0.459999964E-1     0.576647057E-3     0.923949555E-1     0.304859341E-2     0.971195579   
    0.479999967E-1     0.576937804E-3     0.924180299E-1     0.304943393E-2     0.971316814   
    0.499999970E-1     0.577228901E-3     0.924411044E-1     0.305027491E-2     0.971439719   
    0.519999973E-1     0.577520172E-3     0.924642012E-1     0.305111683E-2     0.971561551   
    0.539999977E-1     0.577811908E-3     0.924873203E-1     0.305195246E-2     0.971683621   
    0.559999980E-1     0.578103587E-3     0.925104246E-1     0.305279181E-2     0.971806407   
    0.579999946E-1     0.578395440E-3     0.925335512E-1     0.305363513E-2     0.971928239   
    0.599999949E-1     0.578687701E-3     0.925566927E-1     0.305447448E-2     0.972051084   
    0.619999990E-1     0.578979962E-3     0.925798416E-1     0.305531570E-2     0.972171843   
    0.639999956E-1     0.579272804E-3     0.926030204E-1     0.305616134E-2     0.972294450   
    0.659999922E-1     0.579565589E-3     0.926261917E-1     0.305700209E-2     0.972417533   
    0.679999962E-1     0.579858781E-3     0.926493779E-1     0.305784238E-2     0.972539961   
    0.699999928E-1     0.580151973E-3     0.926725641E-1     0.305868848E-2     0.972663105   
    0.719999969E-1     0.580445514E-3     0.926957726E-1     0.305953296E-2     0.972784102   
    0.739999935E-1     0.580739346E-3     0.927190110E-1     0.306037627E-2     0.972907186   
    0.759999976E-1     0.581033295E-3     0.927422419E-1     0.306121982E-2     0.973028660   
    0.779999942E-1     0.581327593E-3     0.927654654E-1     0.306206755E-2     0.973151267   
    0.799999908E-1     0.581621949E-3     0.927887410E-1     0.306291366E-2     0.973274887   
    0.819999948E-1     0.581916596E-3     0.928120017E-1     0.306375744E-2     0.973396182   
    0.839999989E-1     0.582211476E-3     0.928352922E-1     0.306460517E-2     0.973518014   
    0.859999955E-1     0.582506589E-3     0.928585678E-1     0.306544895E-2     0.973641396   
    0.879999921E-1     0.582801877E-3     0.928818807E-1     0.306629832E-2     0.973763704   
    0.899999961E-1     0.583097513E-3     0.929051861E-1     0.306714489E-2     0.973886371   
    0.919999927E-1     0.583393266E-3     0.929285213E-1     0.306799356E-2     0.974009752   
    0.939999893E-1     0.583689311E-3     0.929518715E-1     0.306883804E-2     0.974133074   
    0.959999934E-1     0.583985646E-3     0.929752141E-1     0.306968670E-2     0.974255323   
    0.979999974E-1     0.584282097E-3     0.929985866E-1     0.307053374E-2     0.974377811   
    0.999999940E-1     0.584578724E-3     0.930219516E-1     0.307138404E-2     0.974501550   
    0.101999991        0.584875699E-3     0.930453390E-1     0.307223271E-2     0.974622369   
    0.103999995        0.585172907E-3     0.930687487E-1     0.307308091E-2     0.974746168   
    0.105999991        0.585470290E-3     0.930921584E-1     0.307393726E-2     0.974868655   
    0.107999995        0.585767848E-3     0.931155682E-1     0.307478453E-2     0.974991679   
    0.109999999        0.586065755E-3     0.931390151E-1     0.307563343E-2     0.975115776   
    0.111999996        0.586363836E-3     0.931624547E-1     0.307648652E-2     0.975238621   
    0.113999993        0.586662150E-3     0.931859165E-1     0.307733938E-2     0.975362182   
    0.115999989        0.586960698E-3     0.932093784E-1     0.307819061E-2     0.975485384   
    0.117999986        0.587259536E-3     0.932328552E-1     0.307904067E-2     0.975608408   
    0.119999990        0.587558490E-3     0.932563543E-1     0.307989749E-2     0.975730240   
    0.121999994        0.587857794E-3     0.932798758E-1     0.308074872E-2     0.975854337   
    0.123999998        0.588157272E-3     0.933033824E-1     0.308160414E-2     0.975977957   
    0.125999987        0.588456867E-3     0.933269262E-1     0.308245770E-2     0.976100862   
    0.127999991        0.588756753E-3     0.933504626E-1     0.308330986E-2     0.976224244   
    0.129999995        0.589056988E-3     0.933740139E-1     0.308416435E-2     0.976346672   
    0.131999984        0.589357514E-3     0.933975875E-1     0.308502303E-2     0.976469696   
    0.133999988        0.589658041E-3     0.934211612E-1     0.308587751E-2     0.976594329   
    0.135999992        0.589958858E-3     0.934447423E-1     0.308673293E-2     0.976717412   
    0.137999997        0.590259966E-3     0.934683457E-1     0.308758975E-2     0.976840794   
    0.139999986        0.590561307E-3     0.934919640E-1     0.308844587E-2     0.976964593   
    0.141999990        0.590862939E-3     0.935155898E-1     0.308930245E-2     0.977088928   
    0.143999994        0.591164688E-3     0.935392380E-1     0.309015741E-2     0.977211118   
    0.145999983        0.591466669E-3     0.935628861E-1     0.309101981E-2     0.977334321   
    0.147999987        0.591769000E-3     0.935865566E-1     0.309187686E-2     0.977458537   
    0.149999991        0.592071447E-3     0.936102122E-1     0.309273391E-2     0.977582276   
    0.151999995        0.592374185E-3     0.936339051E-1     0.309359562E-2     0.977705538   
    0.153999999        0.592677214E-3     0.936576054E-1     0.309445220E-2     0.977828860   
    0.155999988        0.592980359E-3     0.936813280E-1     0.309531461E-2     0.977954149   
    0.157999992        0.593283796E-3     0.937050357E-1     0.309617096E-2     0.978077352   
    0.159999982        0.593587407E-3     0.937287733E-1     0.309703522E-2     0.978202164   
    0.161999986        0.593891367E-3     0.937525108E-1     0.309789716E-2     0.978325188   
    0.163999990        0.594195502E-3     0.937762856E-1     0.309875794E-2     0.978449285   
    0.165999994        0.594499812E-3     0.938000455E-1     0.309961452E-2     0.978572249   
    0.167999998        0.594804471E-3     0.938238427E-1     0.310047902E-2     0.978697717   
    0.169999987        0.595109304E-3     0.938476399E-1     0.310134492E-2     0.978821695   
    0.171999991        0.595414429E-3     0.938714445E-1     0.310220709E-2     0.978946149   
    0.173999980        0.595719728E-3     0.938952640E-1     0.310307136E-2     0.979068875   
    0.175999984        0.596025318E-3     0.939190984E-1     0.310393097E-2     0.979193330   
    0.177999988        0.596331141E-3     0.939429328E-1     0.310479593E-2     0.979317665   
    0.179999992        0.596637139E-3     0.939667895E-1     0.310565857E-2     0.979442179   
    0.181999996        0.596943486E-3     0.939906687E-1     0.310652680E-2     0.979566336   
    0.183999985        0.597250008E-3     0.940145552E-1     0.310739223E-2     0.979690135   
    0.185999990        0.597556704E-3     0.940384492E-1     0.310825510E-2     0.979814649   
    0.187999979        0.597863749E-3     0.940623432E-1     0.310912402E-2     0.979939401   
    0.189999983        0.598170911E-3     0.940862596E-1     0.310998852E-2     0.980063438   
    0.191999987        0.598478538E-3     0.941102058E-1     0.311085442E-2     0.980187416   
    0.193999991        0.598786166E-3     0.941341445E-1     0.311172195E-2     0.980312526   
    0.195999995        0.599094084E-3     0.941580981E-1     0.311258831E-2     0.980436623   
    0.197999984        0.599402236E-3     0.941820666E-1     0.311345630E-2     0.980559170   
    0.199999988        0.599710853E-3     0.942060500E-1     0.311432383E-2     0.980686784   
    0.201999977        0.600019412E-3     0.942300409E-1     0.311519671E-2     0.980810583   
    0.203999981        0.600328378E-3     0.942540467E-1     0.311606284E-2     0.980935097   
    0.205999985        0.600637519E-3     0.942780599E-1     0.311693479E-2     0.981059492   
    0.207999989        0.600946834E-3     0.943020880E-1     0.311780628E-2     0.981185138   
    0.209999993        0.601256615E-3     0.943261385E-1     0.311867427E-2     0.981309235   
    0.211999983        0.601566455E-3     0.943501815E-1     0.311954669E-2     0.981433392   
    0.213999987        0.601876643E-3     0.943742543E-1     0.312041631E-2     0.981558681   
    0.215999991        0.602186890E-3     0.943983421E-1     0.312128593E-2     0.981684029   
    0.217999980        0.602497428E-3     0.944224223E-1     0.312215579E-2     0.981808245   
    0.219999999        0.602808432E-3     0.944465324E-1     0.312303239E-2     0.981931448   
    0.221999973        0.603119552E-3     0.944706500E-1     0.312390551E-2     0.982057750   
    0.223999992        0.603430904E-3     0.944947824E-1     0.312477560E-2     0.982183337   
    0.225999981        0.603742374E-3     0.945189223E-1     0.312564848E-2     0.982308924   
    0.227999985        0.604054192E-3     0.945430696E-1     0.312652229E-2     0.982433796   
    0.229999989        0.604366360E-3     0.945672467E-1     0.312739820E-2     0.982558489   
    0.231999978        0.604678644E-3     0.945914164E-1     0.312827225E-2     0.982683539   
    0.233999997        0.604991219E-3     0.946156085E-1     0.312914839E-2     0.982808292   
    0.235999972        0.605303969E-3     0.946398154E-1     0.313002337E-2     0.982933879   
    0.237999991        0.605617010E-3     0.946640223E-1     0.313089788E-2     0.983058453   
    0.239999980        0.605930341E-3     0.946882665E-1     0.313177821E-2     0.983183861   
    0.241999984        0.606243906E-3     0.947125033E-1     0.313265389E-2     0.983309031   
    0.243999988        0.606557645E-3     0.947367549E-1     0.313352700E-2     0.983434260   
    0.245999977        0.606871734E-3     0.947610140E-1     0.313440571E-2     0.983560026   
    0.247999996        0.607185997E-3     0.947852954E-1     0.313528604E-2     0.983686209   
    0.249999970        0.607500609E-3     0.948095992E-1     0.313616381E-2     0.983811080   
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    0.601999998        0.666962820E-3     0.992903560E-1     0.329719787E-2      1.00644982   
    0.603999972        0.667325512E-3     0.993170440E-1     0.329815038E-2      1.00658095   
    0.605999947        0.667688553E-3     0.993437469E-1     0.329910172E-2      1.00671148   
    0.607999980        0.668051769E-3     0.993704498E-1     0.330006029E-2      1.00684416   
    0.609999955        0.668415509E-3     0.993971676E-1     0.330101349E-2      1.00697589   
    0.611999929        0.668779539E-3     0.994239151E-1     0.330196787E-2      1.00710750   
    0.613999963        0.669143628E-3     0.994506702E-1     0.330292340E-2      1.00724089   
    0.615999997        0.669508183E-3     0.994774401E-1     0.330387731E-2      1.00737238   
    0.617999971        0.669873087E-3     0.995042324E-1     0.330483611E-2      1.00750351   
    0.619999945        0.670238282E-3     0.995310396E-1     0.330579467E-2      1.00763571   
    0.621999979        0.670603651E-3     0.995578542E-1     0.330674672E-2      1.00776827   
    0.623999953        0.670969312E-3     0.995846689E-1     0.330770412E-2      1.00790131   
    0.625999928        0.671335380E-3     0.996115059E-1     0.330865965E-2      1.00803423   
    0.627999961        0.671701680E-3     0.996383801E-1     0.330962590E-2      1.00816679   
    0.629999995        0.672068447E-3     0.996652544E-1     0.331058283E-2      1.00829840   
    0.631999969        0.672435388E-3     0.996921435E-1     0.331153884E-2      1.00843036   
    0.633999944        0.672802678E-3     0.997190475E-1     0.331249624E-2      1.00856304   
    0.635999978        0.673170201E-3     0.997459516E-1     0.331345946E-2      1.00869560   
    0.637999952        0.673538074E-3     0.997728929E-1     0.331442012E-2      1.00882852   
    0.639999926        0.673906237E-3     0.997998342E-1     0.331538031E-2      1.00896060   
    0.641999960        0.674274750E-3     0.998267904E-1     0.331634260E-2      1.00909328   
    0.643999994        0.674643554E-3     0.998537689E-1     0.331730489E-2      1.00922608   
    0.645999968        0.675012649E-3     0.998807549E-1     0.331827044E-2      1.00935745   
    0.647999942        0.675382034E-3     0.999077559E-1     0.331923063E-2      1.00949168   
    0.649999976        0.675751828E-3     0.999347940E-1     0.332019757E-2      1.00962424   
    0.651999950        0.676121796E-3     0.999618247E-1     0.332115707E-2      1.00975788   
    0.653999925        0.676492113E-3     0.999888629E-1     0.332212704E-2      1.00989163   
    0.655999959        0.676862721E-3     0.100015938        0.332308980E-2      1.01002312   
    0.657999992        0.677233795E-3     0.100043021        0.332405395E-2      1.01015639   
    0.659999967        0.677604985E-3     0.100070111        0.332501926E-2      1.01028967   
    0.661999941        0.677976524E-3     0.100097224        0.332598342E-2      1.01042092   
    0.663999975        0.678348355E-3     0.100124344        0.332694920E-2      1.01055479   
    0.665999949        0.678720535E-3     0.100151479        0.332791964E-2      1.01068807   
    0.667999923        0.679093180E-3     0.100178629        0.332888798E-2      1.01082063   
    0.669999957        0.679465884E-3     0.100205809        0.332985912E-2      1.01095474   
    0.671999991        0.679838995E-3     0.100232989        0.333082722E-2      1.01108694   
    0.673999965        0.680212397E-3     0.100260176        0.333179184E-2      1.01122117   
    0.675999939        0.680586090E-3     0.100287393        0.333276438E-2      1.01135492   
    0.677999973        0.680960133E-3     0.100314640        0.333373225E-2      1.01148641   
    0.679999948        0.681334524E-3     0.100341864        0.333470618E-2      1.01162076   
    0.681999922        0.681709207E-3     0.100369133        0.333567220E-2      1.01175582   
    0.683999956        0.682084123E-3     0.100396395        0.333664333E-2      1.01188779   
    0.685999990        0.682459446E-3     0.100423686        0.333761517E-2      1.01202190   
    0.687999964        0.682835234E-3     0.100450993        0.333859120E-2      1.01215470   
    0.689999938        0.683211023E-3     0.100478321        0.333956257E-2      1.01228786   
    0.691999972        0.683587336E-3     0.100505643        0.334053789E-2      1.01242149   
    0.693999946        0.683963823E-3     0.100532986        0.334151066E-2      1.01255429   
    0.695999920        0.684340717E-3     0.100560360        0.334247923E-2      1.01268888   
    0.697999954        0.684717961E-3     0.100587733        0.334345782E-2      1.01282322   
    0.699999988        0.685095438E-3     0.100615129        0.334442942E-2      1.01295674   
    0.701999962        0.685473206E-3     0.100642540        0.334540522E-2      1.01308990   
    0.703999937        0.685851381E-3     0.100669965        0.334638543E-2      1.01322424   
    0.705999970        0.686229905E-3     0.100697406        0.334735843E-2      1.01335812   
    0.707999945        0.686608662E-3     0.100724846        0.334833772E-2      1.01349163   

BTW: Which branch of the version 5.1.0 should we download? What I downloaded was this branch: https://github.com/yambo-code/yambo/releases/tag/5.1.0.
Longlong Li, PhD
Department of Physics
University of Antwerp

Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Fri Jul 15, 2022 3:10 pm

And the config/report files for the compilation.
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Longlong Li, PhD
Department of Physics
University of Antwerp

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Davide Sangalli
Posts: 610
Joined: Tue May 29, 2012 4:49 pm
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Mon Jul 18, 2022 2:14 pm

From the configure all is fine. You are using 5.1.0
There is just a small discrepancy between the version in the report and the one in the configure.
(something to fix in the code)

Instead from the jdos result it seems that the problem is due to the dipoles.
I suggest the following checks

a) to delete the ndb.dipoles and redo the same calculation. (Maybe something went bad with the dipoles?)
b) to try a different solver, for example Haydock
c) try to switch to branch 5.1

Code: Select all

git clone https://github.com/yambo-code/yambo.git
git checkout 5.1
and the compile as before.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Mon Jul 18, 2022 5:26 pm

Hi Davide,

a) I deleted the ndb.dipoles and repeated the same calculation (i.e. using the slepc solver), the imaginary part of the dielectric function is still zero:

Code: Select all

#    E/ev[1]            EPS-Im[2]          EPS-Re[3]          EPS_o-Im[4]        EPS_o-Re[5]
#
     0.00000000         0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999986E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999972E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.599999959E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.799999945E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.999999885E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.119999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.139999995E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.159999989E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.179999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999977E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.219999980E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.239999983E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.259999987E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.279999990E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.299999975E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.319999978E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.339999981E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.359999985E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.379999988E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999954E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.419999994E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.439999960E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.459999964E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.479999967E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.499999970E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.519999973E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.539999977E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.559999980E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.579999946E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.599999949E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.619999990E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.639999956E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.659999922E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.679999962E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.699999928E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.719999969E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.739999935E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.759999976E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.779999942E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.799999908E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.819999948E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.839999989E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.859999955E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.879999921E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.899999961E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.919999927E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.939999893E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.959999934E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.979999974E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.999999940E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.101999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.103999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.105999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.107999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.109999999         0.00000000         1.00000000         0.00000000         1.00000000   
    0.111999996         0.00000000         1.00000000         0.00000000         1.00000000   
    0.113999993         0.00000000         1.00000000         0.00000000         1.00000000   
    0.115999989         0.00000000         1.00000000         0.00000000         1.00000000   
    0.117999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.119999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.121999994         0.00000000         1.00000000         0.00000000         1.00000000   
    0.123999998         0.00000000         1.00000000         0.00000000         1.00000000   
    0.125999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.127999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.129999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.131999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.133999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.135999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.137999997         0.00000000         1.00000000         0.00000000         1.00000000   
    0.139999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.141999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.143999994         0.00000000         1.00000000         0.00000000         1.00000000   
    0.145999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.147999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.149999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.151999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.153999999         0.00000000         1.00000000         0.00000000         1.00000000   
    0.155999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.157999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.159999982         0.00000000         1.00000000         0.00000000         1.00000000   
    0.161999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.163999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.165999994         0.00000000         1.00000000         0.00000000         1.00000000   
    0.167999998         0.00000000         1.00000000         0.00000000         1.00000000   
    0.169999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.171999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.173999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.175999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.177999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.179999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.181999996         0.00000000         1.00000000         0.00000000         1.00000000   
    0.183999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.185999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.187999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.189999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.191999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.193999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.195999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.197999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.201999977         0.00000000         1.00000000         0.00000000         1.00000000   
    0.203999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.205999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.207999989         0.00000000         1.00000000         0.00000000         1.00000000   
    0.209999993         0.00000000         1.00000000         0.00000000         1.00000000   
    0.211999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.213999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.215999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.217999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.219999999         0.00000000         1.00000000         0.00000000         1.00000000   
    0.221999973         0.00000000         1.00000000         0.00000000         1.00000000   
    0.223999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.225999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.227999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.229999989         0.00000000         1.00000000         0.00000000         1.00000000   
    0.231999978         0.00000000         1.00000000         0.00000000         1.00000000   
    0.233999997         0.00000000         1.00000000         0.00000000         1.00000000   
    0.235999972         0.00000000         1.00000000         0.00000000         1.00000000   
    0.237999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.239999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.241999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.243999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.245999977         0.00000000         1.00000000         0.00000000         1.00000000   
    0.247999996         0.00000000         1.00000000         0.00000000         1.00000000   
    0.249999970         0.00000000         1.00000000         0.00000000         1.00000000   
    0.251999974         0.00000000         1.00000000         0.00000000         1.00000000   
    0.253999978         0.00000000         1.00000000         0.00000000         1.00000000   
    0.255999982         0.00000000         1.00000000         0.00000000         1.00000000   
    0.257999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.259999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.261999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.263999969         0.00000000         1.00000000         0.00000000         1.00000000   
    0.265999973         0.00000000         1.00000000         0.00000000         1.00000000   
    0.267999977         0.00000000         1.00000000         0.00000000         1.00000000   
    0.269999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.271999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.273999989         0.00000000         1.00000000         0.00000000         1.00000000   
    0.275999993         0.00000000         1.00000000         0.00000000         1.00000000   
    0.277999967         0.00000000         1.00000000         0.00000000         1.00000000   
    0.279999971         0.00000000         1.00000000         0.00000000         1.00000000   
    0.281999975         0.00000000         1.00000000         0.00000000         1.00000000   
    0.283999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.285999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.287999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.289999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.291999966         0.00000000         1.00000000         0.00000000         1.00000000   
    0.294000000         0.00000000         1.00000000         0.00000000         1.00000000   
    0.295999974         0.00000000         1.00000000         0.00000000         1.00000000   
    0.297999978         0.00000000         1.00000000         0.00000000         1.00000000   
    0.299999982         0.00000000         1.00000000         0.00000000         1.00000000   
    0.301999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.303999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.305999964         0.00000000         1.00000000         0.00000000         1.00000000   
    0.307999998         0.00000000         1.00000000         0.00000000         1.00000000   
    0.309999973         0.00000000         1.00000000         0.00000000         1.00000000   
    0.311999977         0.00000000         1.00000000         0.00000000         1.00000000   
    0.313999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.315999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.317999989         0.00000000         1.00000000         0.00000000         1.00000000   
    0.319999963         0.00000000         1.00000000         0.00000000         1.00000000   
    0.321999997         0.00000000         1.00000000         0.00000000         1.00000000   
    0.323999971         0.00000000         1.00000000         0.00000000         1.00000000   
    0.325999975         0.00000000         1.00000000         0.00000000         1.00000000   
    0.327999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.329999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.331999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.333999962         0.00000000         1.00000000         0.00000000         1.00000000   
    0.335999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.337999970         0.00000000         1.00000000         0.00000000         1.00000000   
    0.339999974         0.00000000         1.00000000         0.00000000         1.00000000   
    0.341999978         0.00000000         1.00000000         0.00000000         1.00000000   
    0.343999982         0.00000000         1.00000000         0.00000000         1.00000000   
    0.345999986         0.00000000         1.00000000         0.00000000         1.00000000   
    0.347999960         0.00000000         1.00000000         0.00000000         1.00000000   
    0.349999994         0.00000000         1.00000000         0.00000000         1.00000000   
    0.351999968         0.00000000         1.00000000         0.00000000         1.00000000   
    0.353999972         0.00000000         1.00000000         0.00000000         1.00000000   
    0.355999976         0.00000000         1.00000000         0.00000000         1.00000000   
    0.357999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.359999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.361999959         0.00000000         1.00000000         0.00000000         1.00000000   
    0.363999993         0.00000000         1.00000000         0.00000000         1.00000000   
    0.365999967         0.00000000         1.00000000         0.00000000         1.00000000   
    0.367999971         0.00000000         1.00000000         0.00000000         1.00000000   
    0.369999975         0.00000000         1.00000000         0.00000000         1.00000000   
    0.371999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.373999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.375999957         0.00000000         1.00000000         0.00000000         1.00000000   
    0.377999991         0.00000000         1.00000000         0.00000000         1.00000000   
    0.379999965         0.00000000         1.00000000         0.00000000         1.00000000   
    0.381999969         0.00000000         1.00000000         0.00000000         1.00000000   
    0.383999974         0.00000000         1.00000000         0.00000000         1.00000000   
    0.385999978         0.00000000         1.00000000         0.00000000         1.00000000   
    0.387999982         0.00000000         1.00000000         0.00000000         1.00000000   
    0.389999956         0.00000000         1.00000000         0.00000000         1.00000000   
    0.391999990         0.00000000         1.00000000         0.00000000         1.00000000   
    0.393999964         0.00000000         1.00000000         0.00000000         1.00000000   
    0.395999968         0.00000000         1.00000000         0.00000000         1.00000000   
    0.397999972         0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999976         0.00000000         1.00000000         0.00000000         1.00000000   
    0.401999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.403999954         0.00000000         1.00000000         0.00000000         1.00000000   
    0.405999988         0.00000000         1.00000000         0.00000000         1.00000000   
    0.407999963         0.00000000         1.00000000         0.00000000         1.00000000   
    0.409999967         0.00000000         1.00000000         0.00000000         1.00000000   
    0.411999971         0.00000000         1.00000000         0.00000000         1.00000000   
    0.413999975         0.00000000         1.00000000         0.00000000         1.00000000   
    0.415999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.417999953         0.00000000         1.00000000         0.00000000         1.00000000   
    0.419999987         0.00000000         1.00000000         0.00000000         1.00000000   
    0.421999961         0.00000000         1.00000000         0.00000000         1.00000000   
    0.423999965         0.00000000         1.00000000         0.00000000         1.00000000   
    0.425999999         0.00000000         1.00000000         0.00000000         1.00000000   
    0.427999973         0.00000000         1.00000000         0.00000000         1.00000000   
    0.429999948         0.00000000         1.00000000         0.00000000         1.00000000   
    0.431999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.433999985         0.00000000         1.00000000         0.00000000         1.00000000   
    0.435999960         0.00000000         1.00000000         0.00000000         1.00000000   
    0.437999934         0.00000000         1.00000000         0.00000000         1.00000000   
    0.439999998         0.00000000         1.00000000         0.00000000         1.00000000   
    0.441999972         0.00000000         1.00000000         0.00000000         1.00000000   
    0.443999946         0.00000000         1.00000000         0.00000000         1.00000000   
    0.445999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.447999984         0.00000000         1.00000000         0.00000000         1.00000000   
    0.449999958         0.00000000         1.00000000         0.00000000         1.00000000   
    0.451999962         0.00000000         1.00000000         0.00000000         1.00000000   
    0.453999996         0.00000000         1.00000000         0.00000000         1.00000000   
    0.455999970         0.00000000         1.00000000         0.00000000         1.00000000   
    0.457999945         0.00000000         1.00000000         0.00000000         1.00000000   
    0.459999979         0.00000000         1.00000000         0.00000000         1.00000000   
    0.461999983         0.00000000         1.00000000         0.00000000         1.00000000   
    0.463999957         0.00000000         1.00000000         0.00000000         1.00000000   
    0.465999961         0.00000000         1.00000000         0.00000000         1.00000000   
    0.467999995         0.00000000         1.00000000         0.00000000         1.00000000   
    0.469999969         0.00000000         1.00000000         0.00000000         1.00000000   
    0.471999943         0.00000000         1.00000000         0.00000000         1.00000000   
    0.473999977         0.00000000         1.00000000         0.00000000         1.00000000   
    0.475999981         0.00000000         1.00000000         0.00000000         1.00000000   
    0.477999955         0.00000000         1.00000000         0.00000000         1.00000000   
    0.479999959         0.00000000         1.00000000         0.00000000         1.00000000   
    0.481999993         0.00000000         1.00000000         0.00000000         1.00000000   
    0.483999968         0.00000000         1.00000000         0.00000000         1.00000000   
    0.485999942         0.00000000         1.00000000         0.00000000         1.00000000   
    0.487999976         0.00000000         1.00000000         0.00000000         1.00000000   
    0.489999980         0.00000000         1.00000000         0.00000000         1.00000000   
    0.491999954         0.00000000         1.00000000         0.00000000         1.00000000   
    0.493999958         0.00000000         1.00000000         0.00000000         1.00000000   
    0.495999992         0.00000000         1.00000000         0.00000000         1.00000000   
    0.497999966         0.00000000         1.00000000         0.00000000         1.00000000   
    0.499999940         0.00000000         1.00000000         0.00000000         1.00000000 
b) By trying the haydock solver, the imaginary part however gains some finite values. Moreover, I also noticed that there were two last columns (i.e. the columns 6 and 7), which looks somehow just the repetition of the columns 2 and 3) :

Code: Select all

#    E/ev[1]            EPS-Im[2]          EPS-Re[3]          EPS_o-Im[4]        EPS_o-Re[5]        EPS`-Im[6]         EPS`-Re[7]
#
     0.00000000        0.326451783E-6      1.00004458        0.140431496E-6      1.00002980        0.326451783E-6      1.00004458   
    0.199999986E-2     0.326654003E-6      1.00004470        0.140486989E-6      1.00002980        0.326654003E-6      1.00004470   
    0.399999972E-2     0.326856252E-6      1.00004470        0.140542483E-6      1.00002980        0.326856252E-6      1.00004470   
    0.599999959E-2     0.327058871E-6      1.00004470        0.140598047E-6      1.00002980        0.327058871E-6      1.00004470   
    0.799999945E-2     0.327261546E-6      1.00004470        0.140653597E-6      1.00002992        0.327261546E-6      1.00004470   
    0.999999885E-2     0.327464420E-6      1.00004470        0.140709162E-6      1.00002992        0.327464420E-6      1.00004470   
    0.119999992E-1     0.327667607E-6      1.00004470        0.140764783E-6      1.00002992        0.327667607E-6      1.00004470   
    0.139999995E-1     0.327870850E-6      1.00004470        0.140820404E-6      1.00002992        0.327870850E-6      1.00004470   
    0.159999989E-1     0.328074378E-6      1.00004470        0.140876125E-6      1.00002992        0.328074378E-6      1.00004470   
    0.179999992E-1     0.328278020E-6      1.00004470        0.140931846E-6      1.00002992        0.328278020E-6      1.00004470   
    0.199999977E-1     0.328481917E-6      1.00004482        0.140987680E-6      1.00002992        0.328481917E-6      1.00004482   
    0.219999980E-1     0.328686014E-6      1.00004482        0.141043444E-6      1.00002992        0.328686014E-6      1.00004482   
    0.239999983E-1     0.328890280E-6      1.00004482        0.141099250E-6      1.00002992        0.328890280E-6      1.00004482   
    0.259999987E-1     0.329094775E-6      1.00004482        0.141155184E-6      1.00002992        0.329094775E-6      1.00004482   
    0.279999990E-1     0.329299411E-6      1.00004482        0.141211032E-6      1.00002992        0.329299411E-6      1.00004482   
    0.299999975E-1     0.329504331E-6      1.00004482        0.141267009E-6      1.00002992        0.329504331E-6      1.00004482   
    0.319999978E-1     0.329709337E-6      1.00004482        0.141322900E-6      1.00002992        0.329709337E-6      1.00004482   
    0.339999981E-1     0.329914684E-6      1.00004482        0.141378948E-6      1.00002992        0.329914684E-6      1.00004482   
    0.359999985E-1     0.330120059E-6      1.00004482        0.141434938E-6      1.00002992        0.330120059E-6      1.00004482   
    0.379999988E-1     0.330325747E-6      1.00004494        0.141491128E-6      1.00002992        0.330325747E-6      1.00004494   
    0.399999954E-1     0.330531606E-6      1.00004494        0.141547147E-6      1.00002992        0.330531606E-6      1.00004494   
    0.419999994E-1     0.330737606E-6      1.00004494        0.141603323E-6      1.00002992        0.330737606E-6      1.00004494   
    0.439999960E-1     0.330943891E-6      1.00004494        0.141659513E-6      1.00002992        0.330943891E-6      1.00004494   
    0.459999964E-1     0.331150375E-6      1.00004494        0.141715745E-6      1.00002992        0.331150375E-6      1.00004494   
    0.479999967E-1     0.331357029E-6      1.00004494        0.141771949E-6      1.00002992        0.331357029E-6      1.00004494   
    0.499999970E-1     0.331563825E-6      1.00004494        0.141828266E-6      1.00002992        0.331563825E-6      1.00004494   
    0.519999973E-1     0.331770849E-6      1.00004494        0.141884470E-6      1.00003004        0.331770849E-6      1.00004494   
    0.539999977E-1     0.331978129E-6      1.00004494        0.141940902E-6      1.00003004        0.331978129E-6      1.00004494   
    0.559999980E-1     0.332185550E-6      1.00004506        0.141997290E-6      1.00003004        0.332185550E-6      1.00004506   
    0.579999946E-1     0.332393228E-6      1.00004506        0.142053665E-6      1.00003004        0.332393228E-6      1.00004506   
    0.599999949E-1     0.332600990E-6      1.00004506        0.142110153E-6      1.00003004        0.332600990E-6      1.00004506   
    0.619999990E-1     0.332809066E-6      1.00004506        0.142166556E-6      1.00003004        0.332809066E-6      1.00004506   
    0.639999956E-1     0.333017312E-6      1.00004506        0.142223172E-6      1.00003004        0.333017312E-6      1.00004506   
    0.659999922E-1     0.333225756E-6      1.00004506        0.142279660E-6      1.00003004        0.333225756E-6      1.00004506   
    0.679999962E-1     0.333434400E-6      1.00004506        0.142336333E-6      1.00003004        0.333434400E-6      1.00004506   
    0.699999928E-1     0.333643271E-6      1.00004506        0.142392864E-6      1.00003004        0.333643271E-6      1.00004506   
    0.719999969E-1     0.333852341E-6      1.00004506        0.142449508E-6      1.00003004        0.333852341E-6      1.00004506   
    0.739999935E-1     0.334061554E-6      1.00004518        0.142506309E-6      1.00003004        0.334061554E-6      1.00004518   
    0.759999976E-1     0.334270993E-6      1.00004518        0.142562982E-6      1.00003004        0.334270993E-6      1.00004518   
    0.779999942E-1     0.334480660E-6      1.00004518        0.142619754E-6      1.00003004        0.334480660E-6      1.00004518   
    0.799999908E-1     0.334690554E-6      1.00004518        0.142676583E-6      1.00003004        0.334690554E-6      1.00004518   
    0.819999948E-1     0.334900562E-6      1.00004518        0.142733342E-6      1.00003004        0.334900562E-6      1.00004518   
    0.839999989E-1     0.335110855E-6      1.00004518        0.142790284E-6      1.00003004        0.335110855E-6      1.00004518   
    0.859999955E-1     0.335321346E-6      1.00004518        0.142847171E-6      1.00003004        0.335321346E-6      1.00004518   
    0.879999921E-1     0.335531979E-6      1.00004518        0.142904113E-6      1.00003004        0.335531979E-6      1.00004518   
    0.899999961E-1     0.335742868E-6      1.00004518        0.142961099E-6      1.00003004        0.335742868E-6      1.00004518   
    0.919999927E-1     0.335954013E-6      1.00004530        0.143018084E-6      1.00003016        0.335954013E-6      1.00004530   
    0.939999893E-1     0.336165272E-6      1.00004530        0.143075155E-6      1.00003016        0.336165272E-6      1.00004530   
    0.959999934E-1     0.336376701E-6      1.00004530        0.143132269E-6      1.00003016        0.336376701E-6      1.00004530   
    0.979999974E-1     0.336588471E-6      1.00004530        0.143189354E-6      1.00003016        0.336588471E-6      1.00004530   
    0.999999940E-1     0.336800326E-6      1.00004530        0.143246510E-6      1.00003016        0.336800326E-6      1.00004530   
    0.101999991        0.337012466E-6      1.00004530        0.143303765E-6      1.00003016        0.337012466E-6      1.00004530   
    0.103999995        0.337224776E-6      1.00004530        0.143360907E-6      1.00003016        0.337224776E-6      1.00004530   
    0.105999991        0.337437314E-6      1.00004530        0.143418205E-6      1.00003016        0.337437314E-6      1.00004530   
    0.107999995        0.337650050E-6      1.00004530        0.143475503E-6      1.00003016        0.337650050E-6      1.00004530   
    0.109999999        0.337862957E-6      1.00004542        0.143532816E-6      1.00003016        0.337862957E-6      1.00004542   
    0.111999996        0.338076092E-6      1.00004542        0.143590213E-6      1.00003016        0.338076092E-6      1.00004542   
    0.113999993        0.338289425E-6      1.00004542        0.143647554E-6      1.00003016        0.338289425E-6      1.00004542   
    0.115999989        0.338503014E-6      1.00004542        0.143704980E-6      1.00003016        0.338503014E-6      1.00004542   
    0.117999986        0.338716774E-6      1.00004542        0.143762477E-6      1.00003016        0.338716774E-6      1.00004542   
    0.119999990        0.338930761E-6      1.00004542        0.143819904E-6      1.00003016        0.338930761E-6      1.00004542   
    0.121999994        0.339144918E-6      1.00004542        0.143877472E-6      1.00003016        0.339144918E-6      1.00004542   
    0.123999998        0.339359332E-6      1.00004542        0.143935125E-6      1.00003016        0.339359332E-6      1.00004542   
    0.125999987        0.339573944E-6      1.00004542        0.143992693E-6      1.00003016        0.339573944E-6      1.00004542   
    0.127999991        0.339788755E-6      1.00004554        0.144050318E-6      1.00003016        0.339788755E-6      1.00004554   
    0.129999995        0.340003766E-6      1.00004554        0.144108000E-6      1.00003016        0.340003766E-6      1.00004554   
    0.131999984        0.340218975E-6      1.00004554        0.144165739E-6      1.00003016        0.340218975E-6      1.00004554   
    0.133999988        0.340434383E-6      1.00004554        0.144223492E-6      1.00003028        0.340434383E-6      1.00004554   
    0.135999992        0.340650104E-6      1.00004554        0.144281302E-6      1.00003028        0.340650104E-6      1.00004554   
    0.137999997        0.340865938E-6      1.00004554        0.144339097E-6      1.00003028        0.340865938E-6      1.00004554   
    0.139999986        0.341081972E-6      1.00004554        0.144396950E-6      1.00003028        0.341081972E-6      1.00004554   
    0.141999990        0.341298261E-6      1.00004554        0.144454930E-6      1.00003028        0.341298261E-6      1.00004554   
    0.143999994        0.341514806E-6      1.00004566        0.144512839E-6      1.00003028        0.341514806E-6      1.00004566   
    0.145999983        0.341731493E-6      1.00004566        0.144570777E-6      1.00003028        0.341731493E-6      1.00004566   
    0.147999987        0.341948436E-6      1.00004566        0.144628814E-6      1.00003028        0.341948436E-6      1.00004566   
    0.149999991        0.342165549E-6      1.00004566        0.144686865E-6      1.00003028        0.342165549E-6      1.00004566   
    0.151999995        0.342382890E-6      1.00004566        0.144744902E-6      1.00003028        0.342382890E-6      1.00004566   
    0.153999999        0.342600458E-6      1.00004566        0.144803096E-6      1.00003028        0.342600458E-6      1.00004566   
    0.155999988        0.342818197E-6      1.00004566        0.144861161E-6      1.00003028        0.342818197E-6      1.00004566   
    0.157999992        0.343036220E-6      1.00004566        0.144919397E-6      1.00003028        0.343036220E-6      1.00004566   
    0.159999982        0.343254356E-6      1.00004566        0.144977591E-6      1.00003028        0.343254356E-6      1.00004566   
    0.161999986        0.343472806E-6      1.00004578        0.145035855E-6      1.00003028        0.343472806E-6      1.00004578   
    0.163999990        0.343691426E-6      1.00004578        0.145094148E-6      1.00003028        0.343691426E-6      1.00004578   
    0.165999994        0.343910273E-6      1.00004578        0.145152526E-6      1.00003028        0.343910273E-6      1.00004578   
    0.167999998        0.344129319E-6      1.00004578        0.145210890E-6      1.00003028        0.344129319E-6      1.00004578   
    0.169999987        0.344348592E-6      1.00004578        0.145269240E-6      1.00003028        0.344348592E-6      1.00004578   
    0.171999991        0.344568093E-6      1.00004578        0.145327718E-6      1.00003028        0.344568093E-6      1.00004578   
    0.173999980        0.344787765E-6      1.00004578        0.145386224E-6      1.00003028        0.344787765E-6      1.00004578   
    0.175999984        0.345007663E-6      1.00004578        0.145444716E-6      1.00003040        0.345007663E-6      1.00004578   
    0.177999988        0.345227818E-6      1.00004578        0.145503236E-6      1.00003040        0.345227818E-6      1.00004578   
    0.179999992        0.345448257E-6      1.00004590        0.145561842E-6      1.00003040        0.345448257E-6      1.00004590   
    0.181999996        0.345668752E-6      1.00004590        0.145620433E-6      1.00003040        0.345668752E-6      1.00004590   
    0.183999985        0.345889589E-6      1.00004590        0.145679095E-6      1.00003040        0.345889589E-6      1.00004590   
    0.185999990        0.346110539E-6      1.00004590        0.145737800E-6      1.00003040        0.346110539E-6      1.00004590   
    0.187999979        0.346331746E-6      1.00004590        0.145796591E-6      1.00003040        0.346331746E-6      1.00004590   
    0.189999983        0.346553207E-6      1.00004590        0.145855296E-6      1.00003040        0.346553207E-6      1.00004590   
    0.191999987        0.346774868E-6      1.00004590        0.145914186E-6      1.00003040        0.346774868E-6      1.00004590   
    0.193999991        0.346996728E-6      1.00004590        0.145972976E-6      1.00003040        0.346996728E-6      1.00004590   
    0.195999995        0.347218901E-6      1.00004601        0.146031852E-6      1.00003040        0.347218901E-6      1.00004601   
    0.197999984        0.347441159E-6      1.00004601        0.146090827E-6      1.00003040        0.347441159E-6      1.00004601   
    0.199999988        0.347663672E-6      1.00004601        0.146149802E-6      1.00003040        0.347663672E-6      1.00004601   
    0.201999977        0.347886441E-6      1.00004601        0.146208777E-6      1.00003040        0.347886441E-6      1.00004601   
    0.203999981        0.348109467E-6      1.00004601        0.146267794E-6      1.00003040        0.348109467E-6      1.00004601   
    0.205999985        0.348332662E-6      1.00004601        0.146326812E-6      1.00003040        0.348332662E-6      1.00004601   
    0.207999989        0.348556000E-6      1.00004601        0.146385929E-6      1.00003040        0.348556000E-6      1.00004601   
    0.209999993        0.348779650E-6      1.00004601        0.146445146E-6      1.00003040        0.348779650E-6      1.00004601   
    0.211999983        0.349003528E-6      1.00004601        0.146504249E-6      1.00003040        0.349003528E-6      1.00004601   
    0.213999987        0.349227605E-6      1.00004613        0.146563480E-6      1.00003040        0.349227605E-6      1.00004613   
    0.215999991        0.349451852E-6      1.00004613        0.146622725E-6      1.00003052        0.349451852E-6      1.00004613   
    0.217999980        0.349676469E-6      1.00004613        0.146682027E-6      1.00003052        0.349676469E-6      1.00004613   
    0.219999999        0.349901171E-6      1.00004613        0.146741357E-6      1.00003052        0.349901171E-6      1.00004613   
    0.221999973        0.350126157E-6      1.00004613        0.146800673E-6      1.00003052        0.350126157E-6      1.00004613   
    0.223999992        0.350351314E-6      1.00004613        0.146860074E-6      1.00003052        0.350351314E-6      1.00004613   
    0.225999981        0.350576755E-6      1.00004613        0.146919504E-6      1.00003052        0.350576755E-6      1.00004613   
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    0.477999955        0.380875747E-6      1.00004804        0.154717412E-6      1.00003123        0.380875747E-6      1.00004804   
    0.479999959        0.381132139E-6      1.00004804        0.154781873E-6      1.00003123        0.381132139E-6      1.00004804   
    0.481999993        0.381388787E-6      1.00004804        0.154846319E-6      1.00003123        0.381388787E-6      1.00004804   
    0.483999968        0.381645805E-6      1.00004804        0.154910879E-6      1.00003123        0.381645805E-6      1.00004804   
    0.485999942        0.381902993E-6      1.00004804        0.154975424E-6      1.00003123        0.381902993E-6      1.00004804   
    0.487999976        0.382160465E-6      1.00004804        0.155040027E-6      1.00003123        0.382160465E-6      1.00004804   
    0.489999980        0.382418335E-6      1.00004804        0.155104658E-6      1.00003123        0.382418335E-6      1.00004804   
    0.491999954        0.382676291E-6      1.00004816        0.155169332E-6      1.00003123        0.382676291E-6      1.00004816   
    0.493999958        0.382934559E-6      1.00004816        0.155234048E-6      1.00003135        0.382934559E-6      1.00004816   
    0.495999992        0.383193168E-6      1.00004816        0.155298835E-6      1.00003135        0.383193168E-6      1.00004816   
    0.497999966        0.383452033E-6      1.00004816        0.155363693E-6      1.00003135        0.383452033E-6      1.00004816   
    0.499999940        0.383711097E-6      1.00004816        0.155428495E-6      1.00003135        0.383711097E-6      1.00004816   


c) I did install the 5.0 version of Yambo and no such problem was detected in the same BSE calculation.

d) In case I have missed something important, so please do give more suggestions and comments, very appreciated.

Best regards,
Longlong
Longlong Li, PhD
Department of Physics
University of Antwerp

User avatar
Davide Sangalli
Posts: 610
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Tue Jul 19, 2022 10:38 am

Ok, so there is an issue in 5.1.0 with the slepc solver and the dipoles.

I think this was already highlighted and fixed in branch 5.1
Sorry I wrote 5.0 in the previous message, but I wanted to suggest the use of 5.1, which is the same as 5.1.0 plus some bug-fixes
(I edited the previous message now)

In any case, you checked the issue was not in 5.0
Can you try 5.1 as well?

Code: Select all

make clean_all
git checkout 5.1
We will release soon 5.1.1 based on the current 5.1 branch.

For the columns 6 and 7, the Haydock solver is iterative and you get the spectrum at iteration "n" (what yambo considers converged according to the input threshold) in columns 2:3 but also the spectrum at iteration "n-1" in columns 6:7, so you can double check how much the spectrum is really converged.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
Posts: 9
Joined: Wed Jan 05, 2022 2:02 pm

Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Tue Jul 19, 2022 12:34 pm

Hi Davide,

For clearance, I would like to recompile 5.1 from scratch. So my procedures based on your suggestion are as follows:

1) git clone https://github.com/yambo-code/yambo.git

2) git checkout 5.1

3) ./configure

4) make -j4 core

If I missed anything, please correct me. Thank you !

Best,
LL
Longlong Li, PhD
Department of Physics
University of Antwerp

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