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The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 1:01 pm
by Longlong Li
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 2:02 pm
by Davide Sangalli
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 2:14 pm
by Longlong Li
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 2:30 pm
by Davide Sangalli
I ask about the version because the one reported in the report is strange.
The last tagged (5.1.0) should have
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
Your report has something in between.
Anyway, can you repeat the calculation setting
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 3:04 pm
by Longlong Li
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
0.251999974 0.607815338E-3 0.948338881E-1 0.313704135E-2 0.983936608
0.253999978 0.608130358E-3 0.948582143E-1 0.313792028E-2 0.984061599
0.255999982 0.608445611E-3 0.948825255E-1 0.313879922E-2 0.984187186
0.257999986 0.608761155E-3 0.949068666E-1 0.313967816E-2 0.984313190
0.259999990 0.609076989E-3 0.949312449E-1 0.314056361E-2 0.984438002
0.261999995 0.609392941E-3 0.949556082E-1 0.314144278E-2 0.984564066
0.263999969 0.609709183E-3 0.949800014E-1 0.314232591E-2 0.984691560
0.265999973 0.610025658E-3 0.950043797E-1 0.314320438E-2 0.984815240
0.267999977 0.610342482E-3 0.950287879E-1 0.314408657E-2 0.984941006
0.269999981 0.610659539E-3 0.950532034E-1 0.314496667E-2 0.985066891
0.271999985 0.610976829E-3 0.950776413E-1 0.314584840E-2 0.985193193
0.273999989 0.611294236E-3 0.951020792E-1 0.314673223E-2 0.985318780
0.275999993 0.611611991E-3 0.951265395E-1 0.314761442E-2 0.985444963
0.277999967 0.611930096E-3 0.951509997E-1 0.314850197E-2 0.985571623
0.279999971 0.612248434E-3 0.951754898E-1 0.314938347E-2 0.985697746
0.281999975 0.612566830E-3 0.951999724E-1 0.315026916E-2 0.985822320
0.283999979 0.612885633E-3 0.952244774E-1 0.315115554E-2 0.985947132
0.285999984 0.613204669E-3 0.952490047E-1 0.315204146E-2 0.986075580
0.287999988 0.613523938E-3 0.952735394E-1 0.315292785E-2 0.986200809
0.289999992 0.613843440E-3 0.952980816E-1 0.315381330E-2 0.986326814
0.291999966 0.614163291E-3 0.953226388E-1 0.315469876E-2 0.986453235
0.294000000 0.614483200E-3 0.953472108E-1 0.315558468E-2 0.986579597
0.295999974 0.614803517E-3 0.953717902E-1 0.315647083E-2 0.986705840
0.297999978 0.615124125E-3 0.953963995E-1 0.315736048E-2 0.986830890
0.299999982 0.615444907E-3 0.954210013E-1 0.315824477E-2 0.986958146
0.301999986 0.615765981E-3 0.954456329E-1 0.315913768E-2 0.987084329
0.303999990 0.616087229E-3 0.954702571E-1 0.316003081E-2 0.987210393
0.305999964 0.616408768E-3 0.954948962E-1 0.316091720E-2 0.987336993
0.307999998 0.616730598E-3 0.955195650E-1 0.316180522E-2 0.987464428
0.309999973 0.617052719E-3 0.955442339E-1 0.316269719E-2 0.987590313
0.311999977 0.617374957E-3 0.955689177E-1 0.316358590E-2 0.987717748
0.313999981 0.617697486E-3 0.955936164E-1 0.316447881E-2 0.987843335
0.315999985 0.618020364E-3 0.956183374E-1 0.316536892E-2 0.987970293
0.317999989 0.618343533E-3 0.956430659E-1 0.316626159E-2 0.988095999
0.319999963 0.618666818E-3 0.956678018E-1 0.316715264E-2 0.988223255
0.321999997 0.618990452E-3 0.956925452E-1 0.316804624E-2 0.988350928
0.323999971 0.619314320E-3 0.957173035E-1 0.316893961E-2 0.988476694
0.325999975 0.619638420E-3 0.957420841E-1 0.316983066E-2 0.988604426
0.327999979 0.619962870E-3 0.957668796E-1 0.317072589E-2 0.988730669
0.329999983 0.620287494E-3 0.957916901E-1 0.317162275E-2 0.988857090
0.331999987 0.620612293E-3 0.958164856E-1 0.317251985E-2 0.988984227
0.333999962 0.620937382E-3 0.958413258E-1 0.317341182E-2 0.989111960
0.335999995 0.621262880E-3 0.958661810E-1 0.317430799E-2 0.989238799
0.337999970 0.621588551E-3 0.958910212E-1 0.317520206E-2 0.989364564
0.339999974 0.621914398E-3 0.959158912E-1 0.317609962E-2 0.989491642
0.341999978 0.622240594E-3 0.959407687E-1 0.317699579E-2 0.989619255
0.343999982 0.622567022E-3 0.959656686E-1 0.317789381E-2 0.989746809
0.345999986 0.622893858E-3 0.959905759E-1 0.317879184E-2 0.989873350
0.347999960 0.623220752E-3 0.960154906E-1 0.317969359E-2 0.990000367
0.349999994 0.623547996E-3 0.960404351E-1 0.318058743E-2 0.990127444
0.351999968 0.623875356E-3 0.960653722E-1 0.318148569E-2 0.990254998
0.353999972 0.624203181E-3 0.960903242E-1 0.318238372E-2 0.990382135
0.355999976 0.624531240E-3 0.961153209E-1 0.318328571E-2 0.990510643
0.357999980 0.624859415E-3 0.961403027E-1 0.318418839E-2 0.990637422
0.359999985 0.625188055E-3 0.961652845E-1 0.318508781E-2 0.990764558
0.361999959 0.625516812E-3 0.961902961E-1 0.318599353E-2 0.990891457
0.363999993 0.625845860E-3 0.962153226E-1 0.318689202E-2 0.991019011
0.365999967 0.626175199E-3 0.962403789E-1 0.318779401E-2 0.991145968
0.367999971 0.626504829E-3 0.962654129E-1 0.318869529E-2 0.991273701
0.369999975 0.626834575E-3 0.962904766E-1 0.318959821E-2 0.991401434
0.371999979 0.627164671E-3 0.963155627E-1 0.319050043E-2 0.991527736
0.373999983 0.627495057E-3 0.963406563E-1 0.319140241E-2 0.991656065
0.375999957 0.627825735E-3 0.963657498E-1 0.319231022E-2 0.991785407
0.377999991 0.628156529E-3 0.963908657E-1 0.319321430E-2 0.991912603
0.379999965 0.628487789E-3 0.964159966E-1 0.319411862E-2 0.992040217
0.381999969 0.628819107E-3 0.964411423E-1 0.319502107E-2 0.992167532
0.383999974 0.629150891E-3 0.964663029E-1 0.319592562E-2 0.992295384
0.385999978 0.629482965E-3 0.964914858E-1 0.319683389E-2 0.992423713
0.387999982 0.629815098E-3 0.965166539E-1 0.319774216E-2 0.992550313
0.389999956 0.630147639E-3 0.965418592E-1 0.319864624E-2 0.992679119
0.391999990 0.630480354E-3 0.965670645E-1 0.319955312E-2 0.992806911
0.393999964 0.630813360E-3 0.965922773E-1 0.320046186E-2 0.992935359
0.395999968 0.631146657E-3 0.966175348E-1 0.320136850E-2 0.993062377
0.397999972 0.631480245E-3 0.966427848E-1 0.320228143E-2 0.993190944
0.399999976 0.631814066E-3 0.966680348E-1 0.320318853E-2 0.993318558
0.401999980 0.632148178E-3 0.966933221E-1 0.320410030E-2 0.993448079
0.403999954 0.632482464E-3 0.967186093E-1 0.320500834E-2 0.993574977
0.405999988 0.632817217E-3 0.967439115E-1 0.320591731E-2 0.993703604
0.407999963 0.633152144E-3 0.967692286E-1 0.320682325E-2 0.993831873
0.409999967 0.633487187E-3 0.967945606E-1 0.320773642E-2 0.993960679
0.411999971 0.633822696E-3 0.968198925E-1 0.320864585E-2 0.994090021
0.413999975 0.634158379E-3 0.968452543E-1 0.320956064E-2 0.994216025
0.415999979 0.634494354E-3 0.968706310E-1 0.321047148E-2 0.994344950
0.417999953 0.634830620E-3 0.968960226E-1 0.321138836E-2 0.994473279
0.419999987 0.635167118E-3 0.969214067E-1 0.321229873E-2 0.994601667
0.421999961 0.635503966E-3 0.969468206E-1 0.321321446E-2 0.994730532
0.423999965 0.635840988E-3 0.969722494E-1 0.321412506E-2 0.994859219
0.425999999 0.636178360E-3 0.969976857E-1 0.321503915E-2 0.994988501
0.427999973 0.636516022E-3 0.970231369E-1 0.321595441E-2 0.995115340
0.429999948 0.636853860E-3 0.970486030E-1 0.321687059E-2 0.995244563
0.431999981 0.637191930E-3 0.970740691E-1 0.321778515E-2 0.995373189
0.433999985 0.637530466E-3 0.970995724E-1 0.321870251E-2 0.995502055
0.435999960 0.637869118E-3 0.971250907E-1 0.321961916E-2 0.995630801
0.437999934 0.638208119E-3 0.971506089E-1 0.322053675E-2 0.995760977
0.439999998 0.638547295E-3 0.971761346E-1 0.322145340E-2 0.995888591
0.441999972 0.638886821E-3 0.972016752E-1 0.322237331E-2 0.996018410
0.443999946 0.639226695E-3 0.972272381E-1 0.322328904E-2 0.996147096
0.445999980 0.639566628E-3 0.972528160E-1 0.322420849E-2 0.996276081
0.447999984 0.639907026E-3 0.972783938E-1 0.322512677E-2 0.996405423
0.449999958 0.640247657E-3 0.973040015E-1 0.322604831E-2 0.996533513
0.451999962 0.640588521E-3 0.973296091E-1 0.322696567E-2 0.996662974
0.453999996 0.640929793E-3 0.973552465E-1 0.322788698E-2 0.996791482
0.455999970 0.641271181E-3 0.973808840E-1 0.322880736E-2 0.996921122
0.457999945 0.641612802E-3 0.974065363E-1 0.322972727E-2 0.997049928
0.459999979 0.641954888E-3 0.974322185E-1 0.323065231E-2 0.997180879
0.461999983 0.642297091E-3 0.974578932E-1 0.323157362E-2 0.997308314
0.463999957 0.642639759E-3 0.974835902E-1 0.323249307E-2 0.997437537
0.465999961 0.642982544E-3 0.975093022E-1 0.323341624E-2 0.997567415
0.467999995 0.643325620E-3 0.975350216E-1 0.323434290E-2 0.997696638
0.469999969 0.643668987E-3 0.975607485E-1 0.323526352E-2 0.997826695
0.471999943 0.644012645E-3 0.975865200E-1 0.323618785E-2 0.997954607
0.473999977 0.644356594E-3 0.976122692E-1 0.323711382E-2 0.998084903
0.475999981 0.644700835E-3 0.976380557E-1 0.323803909E-2 0.998214960
0.477999955 0.645045307E-3 0.976638347E-1 0.323896110E-2 0.998345315
0.479999959 0.645390071E-3 0.976896510E-1 0.323989149E-2 0.998473287
0.481999993 0.645735243E-3 0.977154672E-1 0.324082049E-2 0.998603582
0.483999968 0.646080589E-3 0.977413058E-1 0.324174156E-2 0.998733282
0.485999942 0.646426110E-3 0.977671519E-1 0.324267149E-2 0.998863459
0.487999976 0.646771980E-3 0.977930129E-1 0.324359769E-2 0.998992383
0.489999980 0.647118257E-3 0.978188887E-1 0.324452901E-2 0.999122143
0.491999954 0.647464651E-3 0.978447795E-1 0.324545125E-2 0.999250710
0.493999958 0.647811510E-3 0.978706852E-1 0.324638281E-2 0.999381721
0.495999992 0.648158428E-3 0.978966132E-1 0.324731553E-2 0.999511123
0.497999966 0.648505753E-3 0.979225338E-1 0.324824359E-2 0.999642313
0.499999940 0.648853311E-3 0.979484767E-1 0.324917445E-2 0.999771655
0.501999974 0.649201276E-3 0.979744494E-1 0.325010205E-2 0.999900699
0.503999949 0.649549358E-3 0.980004147E-1 0.325103197E-2 1.00003183
0.505999982 0.649897847E-3 0.980263948E-1 0.325196888E-2 1.00016153
0.507999957 0.650246511E-3 0.980524048E-1 0.325289904E-2 1.00029123
0.509999990 0.650595466E-3 0.980783999E-1 0.325383246E-2 1.00042057
0.511999965 0.650944887E-3 0.981044397E-1 0.325476541E-2 1.00055063
0.513999939 0.651294482E-3 0.981304720E-1 0.325569767E-2 1.00068164
0.515999973 0.651644252E-3 0.981565416E-1 0.325663295E-2 1.00081241
0.517999947 0.651994429E-3 0.981826112E-1 0.325756334E-2 1.00094402
0.519999981 0.652344781E-3 0.982086882E-1 0.325849908E-2 1.00107253
0.521999955 0.652695715E-3 0.982347876E-1 0.325943436E-2 1.00120223
0.523999989 0.653046591E-3 0.982609168E-1 0.326036941E-2 1.00133252
0.525999963 0.653397932E-3 0.982870385E-1 0.326130446E-2 1.00146377
0.527999938 0.653749448E-3 0.983131677E-1 0.326224137E-2 1.00159597
0.529999971 0.654101372E-3 0.983393267E-1 0.326317828E-2 1.00172508
0.531999946 0.654453586E-3 0.983654931E-1 0.326411868E-2 1.00185597
0.533999979 0.654805976E-3 0.983916819E-1 0.326505443E-2 1.00198531
0.535999954 0.655158714E-3 0.984178707E-1 0.326599088E-2 1.00211632
0.537999988 0.655511685E-3 0.984440818E-1 0.326693244E-2 1.00224781
0.539999962 0.655865006E-3 0.984703004E-1 0.326786982E-2 1.00237739
0.541999936 0.656218675E-3 0.984965488E-1 0.326881022E-2 1.00250793
0.543999970 0.656572578E-3 0.985228121E-1 0.326974993E-2 1.00263929
0.545999944 0.656926772E-3 0.985490680E-1 0.327068730E-2 1.00276959
0.547999978 0.657281198E-3 0.985753462E-1 0.327162840E-2 1.00290012
0.549999952 0.657635974E-3 0.986016542E-1 0.327257137E-2 1.00303185
0.551999986 0.657991040E-3 0.986279547E-1 0.327351061E-2 1.00316250
0.553999960 0.658346340E-3 0.986542702E-1 0.327445357E-2 1.00329328
0.555999935 0.658701931E-3 0.986806080E-1 0.327539863E-2 1.00342417
0.557999969 0.659057871E-3 0.987069607E-1 0.327633834E-2 1.00355697
0.559999943 0.659414160E-3 0.987333432E-1 0.327728339E-2 1.00368786
0.561999977 0.659770682E-3 0.987597182E-1 0.327822776E-2 1.00381851
0.563999951 0.660127494E-3 0.987861156E-1 0.327917305E-2 1.00394940
0.565999985 0.660484540E-3 0.988125280E-1 0.328011368E-2 1.00408006
0.567999959 0.660841877E-3 0.988389477E-1 0.328106224E-2 1.00421226
0.569999933 0.661199563E-3 0.988653973E-1 0.328200590E-2 1.00434268
0.571999967 0.661557657E-3 0.988918394E-1 0.328295026E-2 1.00447440
0.573999941 0.661915925E-3 0.989183113E-1 0.328389928E-2 1.00460505
0.575999975 0.662274426E-3 0.989447907E-1 0.328484597E-2 1.00473690
0.577999949 0.662633276E-3 0.989712775E-1 0.328579149E-2 1.00486875
0.579999983 0.662992476E-3 0.989978090E-1 0.328674377E-2 1.00499988
0.581999958 0.663351966E-3 0.990243182E-1 0.328768720E-2 1.00513077
0.583999932 0.663711689E-3 0.990508646E-1 0.328864111E-2 1.00526202
0.585999966 0.664071704E-3 0.990774184E-1 0.328958989E-2 1.00539565
0.588000000 0.664432009E-3 0.991039723E-1 0.329054054E-2 1.00552714
0.589999974 0.664792664E-3 0.991305634E-1 0.329148560E-2 1.00565815
0.591999948 0.665153668E-3 0.991571546E-1 0.329243368E-2 1.00578976
0.593999982 0.665514846E-3 0.991837680E-1 0.329338410E-2 1.00592196
0.595999956 0.665876316E-3 0.992103890E-1 0.329433847E-2 1.00605392
0.597999930 0.666238193E-3 0.992370322E-1 0.329528819E-2 1.00618601
0.599999964 0.666600477E-3 0.992636904E-1 0.329623767E-2 1.00631642
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Fri Jul 15, 2022 3:10 pm
by Longlong Li
And the config/report files for the compilation.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Mon Jul 18, 2022 2:14 pm
by Davide Sangalli
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Mon Jul 18, 2022 5:26 pm
by Longlong Li
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
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0.451999962 0.377566295E-6 1.00004780 0.153883576E-6 1.00003111 0.377566295E-6 1.00004780
0.453999996 0.377819276E-6 1.00004780 0.153947525E-6 1.00003123 0.377819276E-6 1.00004780
0.455999970 0.378072457E-6 1.00004780 0.154011417E-6 1.00003123 0.378072457E-6 1.00004780
0.457999945 0.378326007E-6 1.00004780 0.154075437E-6 1.00003123 0.378326007E-6 1.00004780
0.459999979 0.378579841E-6 1.00004792 0.154139457E-6 1.00003123 0.378579841E-6 1.00004792
0.461999983 0.378833846E-6 1.00004792 0.154203491E-6 1.00003123 0.378833846E-6 1.00004792
0.463999957 0.379088135E-6 1.00004792 0.154267596E-6 1.00003123 0.379088135E-6 1.00004792
0.465999961 0.379342708E-6 1.00004792 0.154331758E-6 1.00003123 0.379342708E-6 1.00004792
0.467999995 0.379597537E-6 1.00004792 0.154395877E-6 1.00003123 0.379597537E-6 1.00004792
0.469999969 0.379852679E-6 1.00004792 0.154460139E-6 1.00003123 0.379852679E-6 1.00004792
0.471999943 0.380108020E-6 1.00004792 0.154524415E-6 1.00003123 0.380108020E-6 1.00004792
0.473999977 0.380363616E-6 1.00004792 0.154588648E-6 1.00003123 0.380363616E-6 1.00004792
0.475999981 0.380619468E-6 1.00004804 0.154653037E-6 1.00003123 0.380619468E-6 1.00004804
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Tue Jul 19, 2022 10:38 am
by Davide Sangalli
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?
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Tue Jul 19, 2022 12:34 pm
by Longlong Li
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