Dear ABINIT experts,
I am trying to do a structural optimisation to ensure isotropic stress conditions in my choice of parameters for the ground state calculations. I am working with an amorphous system of 108 atoms. The code works fine when the scaling factor for acell is small. When I make it more than 1.16, I get convergence error messages. I
raised nband on the advice of ABINIT log file.The problem remains. The error message that I get is:
--- !ERROR
message: |
Potential-based CG line minimization not converged after13 restarts.
Action : read the eventual warnings about lack of convergence.
Some might be relevant. Otherwise, raise nband. Returning
src_file: Subroutine Unknown
src_line: 0
...
leave_new : decision taken to exit ...
calling XMPI_ABORT...
MPI_ERROR_STRING: Unknown error. Please file a bug report.
I have posted my input file here. Could you tell me where the problem lies..
# DATASET configuration
#----------------------
# Atomic Structure
#-----------------
acell 3*1.18 Bohr
rprim -1.14080554816452E+01 1.13209467753439E+01 1.09204071624393E+01
1.11697763107797E+01 -1.13873166380179E+01 1.07400279340509E+01
1.11721520590768E+01 1.11533481008885E+01 -1.09938637971181E+01
natom 108
ntypat 1
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
xred 4.18150141724421E-01 6.40152018051814E-01 1.42373042396713E-01
4.55992329655887E-01 4.35427469131662E-01 4.29510626437580E-01
6.39818382645091E-01 3.31844919694801E-01 6.73225873181087E-01
3.67392663215263E-01 5.92023012815319E-01 5.71113643385810E-01
8.41324255008861E-01 1.70906848335252E-01 9.98300299265339E-02
9.57572686306634E-01 4.87237563788139E-01 1.06464446396804E-01
6.89880585544206E-01 2.42140730546652E-01 8.83312637365818E-01
7.33927273694709E-01 3.51395976339010E-01 2.05336578024119E-01
8.41169871365277E-01 8.76833509362537E-01 1.52740239092450E-01
7.43645947233940E-01 9.52011688022777E-01 1.81638564747198E-01
1.04515079163081E-01 5.09515460283833E-01 9.23019809722411E-01
3.11741392119864E-01 9.94362618625061E-01 4.31126208558473E-01
2.55293079011343E-01 7.43515262948636E-01 2.20222286394417E-01
8.89077727069520E-01 7.96474257705925E-01 7.28153883845472E-01
9.24970671275497E-01 8.70878764261636E-02 8.38850473326010E-01
9.70202933143316E-01 7.18674144792718E-01 2.43501272454022E-01
3.44890394404017E-01 8.35114681582574E-01 5.12606174162681E-01
8.06184976063291E-01 5.29651508948846E-01 3.38004336482249E-01
5.27534827230630E-01 5.67456586167969E-01 9.32471567939908E-02
6.90118615079347E-01 1.18533062156873E-01 9.49116500463035E-01
3.80992335675863E-02 7.62211828264445E-02 7.71918506107239E-01
3.66626950199112E-01 2.62415132993217E-01 6.62457776331379E-01
9.14567210291236E-01 6.41691301347349E-01 6.52960682735752E-01
3.48716459539157E-02 5.84550195651180E-01 3.77906761018708E-01
5.66537914536096E-01 2.09528220580875E-01 1.49612873457163E-01
4.61484048577837E-01 1.39810635251983E-01 9.65389628262350E-01
3.75146810035329E-01 3.75262784387353E-01 8.05508859082407E-01
3.38287494364917E-01 7.41593166147835E-01 9.50738123395107E-01
7.24935259946787E-01 8.33006764347983E-01 5.12504967619063E-01
2.52151946428751E-01 1.97253677174145E-03 7.01194964415679E-01
7.56487324178571E-02 7.53985113880921E-01 9.54584877924924E-01
3.80703332661834E-01 5.47926864931729E-01 7.92020828469561E-01
2.21786689392911E-01 6.70465819295534E-01 3.69474137513331E-01
6.55980642034505E-01 3.78687294481378E-01 9.55930275899561E-01
6.50099210342394E-01 4.85719230590006E-02 3.78257388242380E-01
7.00021644414504E-02 2.19356852314071E-01 5.16644906188640E-01
9.74383334752977E-01 9.02242364238314E-01 6.67566609915690E-01
5.42754296068960E-01 1.15063783738534E-01 7.05509957538991E-01
3.11770110933034E-01 3.05982440917162E-01 8.06116176276045E-02
4.52211419373162E-01 4.95167779395838E-01 5.85431568198958E-01
7.51880617380985E-01 1.42665050224396E-01 6.60208782169788E-01
8.14762796425364E-02 5.82009421015163E-01 5.27676701257406E-01
4.84478520579918E-01 9.45607460502184E-01 9.61377534251453E-01
6.35086148720092E-01 5.87032201048955E-01 7.11392566148974E-01
4.99056683644934E-01 3.18641467408896E-01 9.65366747775719E-01
9.30886027836189E-01 1.14084653768510E-01 5.37104849199471E-01
5.90398560034024E-01 3.04923194685722E-02 4.92518457627416E-01
2.73221273845220E-02 1.62251163066877E-01 3.36514638265401E-01
6.98905942564170E-01 6.89889980493127E-01 2.22156020762172E-01
2.63433066207380E-01 4.95162087583267E-01 9.84637001499597E-01
1.41367152457500E-01 8.65819382261274E-01 5.37092147323999E-01
2.02631485654285E-01 5.01072277309956E-01 7.11181487070521E-01
7.28174935954748E-01 7.57771947909863E-01 7.23739044334995E-01
8.14980679686369E-01 3.61349560671311E-01 4.81377246593703E-01
1.91660723901348E-02 2.66795705346796E-01 9.71710868308736E-01
8.28176047545569E-01 4.33794399008718E-01 7.53946479641816E-01
9.28608580422937E-02 2.93602549641693E-02 1.06568546519583E-01
5.82165011949086E-01 5.85453493586927E-02 1.38542252492997E-01
3.13760929075693E-01 2.06488987705646E-01 1.68960810354199E-01
1.36318163259124E-01 4.31318624024228E-02 3.88246014030093E-01
3.80333671304220E-01 2.40993460145557E-02 2.30967919767756E-01
4.79786998227146E-01 8.66074551993771E-01 4.65796051578341E-01
7.68064101111183E-01 8.93127817685338E-01 8.92098328185467E-01
7.24295016846113E-01 8.25322851177011E-01 3.64223246911694E-01
1.02354115959534E-01 7.14801489054339E-01 6.78591385538480E-01
5.98855782544225E-01 8.35105982791670E-01 8.92140906855600E-01
8.69561227325207E-01 2.59720608131990E-01 3.88007178083712E-01
5.01507942655939E-01 9.63177821047287E-01 2.15758638829292E-01
3.06720487420772E-01 4.24936958716878E-02 9.09592578209171E-02
9.71935312278326E-01 3.81286596427403E-01 9.40912853421496E-01
6.16879021935100E-01 4.56336256577798E-01 4.52792246917694E-01
2.36410985116049E-01 3.42146949433151E-01 8.50408377590003E-01
8.76094159449791E-01 3.05407733473919E-01 2.56280314688627E-01
1.80338803093397E-01 1.31156341128071E-01 5.57634258837262E-01
9.16487884561733E-01 3.89086262393910E-01 6.48310218565620E-01
2.42857594610382E-01 5.34188873334415E-01 2.71025474837414E-01
2.84213173088665E-01 -1.44130413417032E-03 8.56450067071722E-01
4.93807460479400E-01 4.13095447865911E-01 1.13893428032498E-01
8.16872984535425E-01 6.18363933174842E-01 2.42754503566057E-01
7.34926262178033E-01 5.41455784946886E-01 9.63845574900423E-01
7.71288666989339E-03 2.28435253780225E-01 1.07056191761486E-01
6.31647391192781E-01 2.99559444315108E-01 4.28566124881855E-01
4.02269587950000E-01 8.89112102165601E-01 6.93091470228186E-01
5.58463325941452E-01 6.90285265106101E-01 9.30276479923842E-01
4.01738413286503E-01 1.44051033869947E-01 7.04438844128614E-01
5.21497856924022E-01 7.27651249638905E-01 4.55261596841714E-01
4.11241756142882E-01 5.87437351928769E-01 2.80483954823512E-01
9.10399798788359E-01 2.34639336542075E-01 6.55543741496772E-01
1.68804540051833E-01 6.83441207532071E-01 1.67488578139860E-02
9.43182680474792E-01 8.19863696230380E-01 5.07390915728956E-01
1.93574891242439E-01 4.91974986411787E-01 5.49654266721285E-01
9.04847361087496E-01 6.16110901278548E-01 8.20712020254785E-01
9.88349488760724E-01 8.90491601236243E-01 2.85289162314031E-01
1.20094744489109E-01 9.20799477494581E-01 9.80960091323691E-01
7.32579952256269E-01 1.46292687576339E-02 7.22740218229132E-01
2.03615445175363E-01 2.99214113345874E-01 3.60298438872666E-01
5.46553680466315E-01 2.46467191370481E-01 5.28595725724395E-01
1.50503321518548E-01 3.75340701496958E-01 2.63540263087209E-01
3.19265021956653E-01 2.45181321596704E-01 3.27529215566523E-01
6.52853455555280E-01 6.00298563595299E-01 8.72522093103738E-01
2.48799569597221E-01 9.04230461883302E-01 2.56503029384339E-01
7.61545590530077E-01 9.83101491346595E-01 3.58158653427360E-01
8.58079731541373E-01 8.69071608871959E-01 1.61887081007113E-02
2.14705408918978E-01 2.05298692673150E-01 8.93171338184633E-01
9.26040522332365E-01 6.19492605158815E-01 6.89753907381590E-02
2.08300281493550E-01 6.67438137440564E-01 8.03573021663616E-01
6.71963952698548E-01 5.55346645309584E-01 3.66323572191079E-01
4.95088804977140E-01 7.80202381054451E-01 7.13619131728248E-01
znucl 7.0
# Structure Optimization
#-----------------------
dilatmx 1.05
ionmov 2
optcell 3
ntime 10
tolmxf 5.d-6
# Other Variables
#----------------
ecut 900 eV
ecutsm 1.0
# intxc 1
ixc 11
iscf 5
kptopt 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
nband 400
nkpt 1
nline 3
nstep 1000
# nsym 1
occopt 1
toldfe 1.0d-10
wtk 12*1
istwfk *1
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0
Sincerely,
Uma
Structural optimisation
Moderator: bguster