Dear ABINIT Users,
In trying to get the optical dependence of real and imaginary dielectric constants (2nd GW tutorial), I successfully generated the KSS file and then used the following input to get the o_EM_LF and o_EM_NLF files:
wfoptalg 1
nbdblock 100
#Parameter for the screening calculation
optdriver 3
gwcalctyp 2
nband 1000
ecuteps 10.0
ecutwfn 10.0
nfreqim 1
nfreqre 200
freqremax 40 eV
awtr 0
#Parameters common to all runs
ecut 40
istwfk 8*1
ngkpt 2 2 2
nstep 2000
nshiftk 1
shiftk 0.00 0.00 0.00
symmorphi 0
occopt 7
tsmear 0.005
tolwfr 1.0d-12
prtvol 5
enunit 2
# Definition of the unit cell
acell 3*8.5985364130694588 angstrom
# Definition of the atom types
ntypat 2
znucl 6 8
# Definition of the atoms
natom 96
typat 32*1 64*2
xred
0.0212075146478847797 0.978554161164145087 0.637768674855617403
0.128459816881226265 0.695892014487952343 0.302230737320598867
0.972428980738033452 0.769569854122103536 0.469027912796949981
0.785749817003755888 0.565728186680200316 0.0121994219506522713
0.838290919957493157 0.202137143280421321 0.0411890547317125443
0.998521909722898776 0.289720653289791162 0.886040803582500973
0.911461860891545073 0.0784490687084601433 0.736190821650638775
0.336286649388948972 0.475244299350558429 0.818996268772501609
0.817315510018566766 0.977388846566561949 0.803563826936497387
0.992508411210297489 0.841852853244523989 0.331632437189692507
0.352803899190346671 0.0577037257382994545 0.944340021983890304
0.87782025340926895 0.663411623323426196 0.547487777079733273
0.617352670042891662 0.594518503431579927 0.542549310241819078
0.643740204265135765 0.0936853826235666284 0.513342431186478835
0.960145705787891304 0.372430707525123952 0.299663043005098799
0.690293892904763979 0.755813840162476925 0.712322717716150529
0.301092267540299604 0.325858595625786327 0.820401411843445397
0.380724929987528298 0.069510585440044688 0.164969607118836982
0.22846969596058519 0.989794446179754902 0.225895749326197236
0.682461609522359656 0.365237855506029944 0.818157958755296805
0.36269416679561693 0.30760118617161625 0.122975251026891323
0.27814489409672055 0.752827004748205436 0.785660451438205588
0.440732399664018084 0.264369081510886153 0.690790934021252309
0.343413094757821425 0.910921652677396003 0.868062518467209731
0.712352907380771433 0.145221691228989981 0.989834404948786683
0.53167711112454765 0.918540834584898333 0.544331337484923784
0.868506362964240411 0.831075814416058538 0.885174749216704355
0.401571083851226642 0.438354087935417766 0.400850030906614321
0.972551976894557684 0.432276638082248171 0.582412605985849224
0.856223253872431483 0.86726894307219604 0.10919965081893496
0.251191586130525878 0.205216737147088138 0.416584617186183512
0.072933970372770938 0.901637281923478127 0.896280174071899259
0.32352864400394622 0.636939094852881095 0.717335732124628676
0.63943568252417024 0.27899789821023374 0.719981948391847895
0.419579894377875502 0.461745025238795432 0.116629985114302896
0.416354810634803844 0.871529764260698653 0.523840661202956129
0.9544597396441382 0.682997979874061595 0.0468446683924378964
0.0989356047509393796 0.431263209798481756 0.64780950144771401
0.61757096300692994 0.335883838170370345 0.452915800191371593
0.741616608540138423 0.99227476109782645 0.113296990697076034
0.82657171622802632 0.102297362916673683 0.384747290469352707
0.906087437659372491 0.164819164430872668 0.20159635357196208
0.493494867391714521 0.895345922053405759 0.825587944154078638
0.908075586925693951 0.638187727475188753 0.256113771127755279
0.114585451119740863 0.417775633832276219 0.933855766530739968
0.793927672344771954 0.400658137784257816 0.603362313876266046
0.564177321135127618 0.560106415988326929 0.387233623620936804
0.49187673306487803 0.713278995219150129 0.167398837529162264
0.135323864197687496 0.72241852585032737 0.811130600016877528
0.593586764988469553 0.532313101561504938 0.70908146843125611
0.789485192333771851 0.613211752981146356 0.338129404857881589
0.93117403259105549 0.978194360304673096 0.0761858928532737284
0.859785111300292351 0.936811920785243637 0.337493899836218473
0.0610170322781471055 0.177836496058365752 0.907738391525075045
0.892599232159348783 0.535275329656533167 0.892187652006572774
0.424291141059036746 0.087887884351159497 0.806170084434684826
0.0868632913766377954 0.375992223656214646 0.457076391980646721
0.719369354246005525 0.0966649594688839947 0.834191898305742144
0.543207678099794941 0.722081355229444057 0.836538227847283044
0.419332246061096594 0.644458397777705229 0.263638122943154886
0.920191233255989495 0.679541461395541789 0.668670192669166635
0.425270377477365092 0.565843787749062355 0.930378548374741252
0.279397966295631544 0.826762029205822345 0.264519203121926328
0.337970191715756708 0.641620938141793711 0.498840941521212711
0.393352243271266522 0.169854159324275288 0.372959402151931631
0.606070401138087485 0.0528717072488052037 0.398539172517993865
0.173913831520966655 0.610900593735447798 0.175331863545750208
0.725166852518412657 0.67811342766862329 0.533346348691325174
0.606036325571511451 0.369765418244531116 0.311815528254997234
0.403938395227441706 0.239051982234651279 0.553370590677365542
0.577666585944939741 0.104257462417435669 0.632204800777191035
0.108707870970900136 0.184960246333565382 0.16752651345982983
0.376368470694741465 0.507157404885927562 0.535687677381798601
0.255985541522439506 0.285053579956356896 0.187882672398115934
0.280422607309661245 0.4480964436080265 0.330065145685411017
0.891798376455571748 0.896055217183066418 0.578331678917067555
0.247027341037019689 0.795418788094421013 0.0248833930000472083
0.133942145237520591 0.634299924776737965 0.404224422168691915
0.133681307109823814 0.127341438984396962 0.422034614458832319
0.0735874769383137695 0.831563940959862301 0.523069018253358911
0.928104460646369653 0.24115243576200575 0.736568026899723832
0.0811224584697033056 0.991376280399616305 0.248959975306458743
0.587172854927618957 0.674320244204360378 0.958508006952534282
0.836343543552237717 0.362479643434671746 0.340361083941302759
0.519737452792171883 0.959881215875926651 0.198461353407458962
0.363000566257569167 0.239396972698952851 0.966748236413185685
0.760368192078938044 0.748061446498474199 0.845116945145885119
0.772747139032879119 0.42009567983099738 0.120001749542061702
0.284074207019320481 0.943060610602835641 0.647721094092721948
0.167047382368094775 0.0228369213743787602 0.943222731216511379
0.499740978414495736 0.901586411281261163 0.0081301247680740259
0.201510224154702704 0.271128748088564561 0.6898845487300654
0.840563235383272277 0.171127214707610137 0.529129235655101402
0.600345124459003619 0.871007999526105028 0.661757135492280987
0.552405803137591406 0.357039503745633887 0.888632374054376673
0.577894114558586724 0.232420203965518471 0.166834370892356037
I have also replaced the first two lines with gwpara=2 but I always get the following error:
At line 1011 of file screening.F90 Fortran runtime error: Expected REAL for item 3 in formatted transfer, got INTEGER
(a,f16.1)
Thanks,
Vahid
Screening error expected REAL got INTEGER
Moderators: maryam.azizi, bruneval