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On Fri, Mar 8, 2013 at 9:44 AM, Banafshe Noori <b_noori88 at yahoo.com> wrote: > Dear all > I have encountered with this error in relaxation of nanotubes. > please guide me. > > from c_bands : error # 1 > too many bands are not converged. > > > the file of relax.inp is: > > &CONTROL > title = 10.0cnt , > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir = '/home//tmp' , > pseudo_dir = '/home//espresso-4.3.2/pseudo/' , > prefix = cnt10 > nstep = 1000 > forc_conv_thr = 1.0d-5 > tstress = .true. , > tprnfor = .true. > verbosity = 'high' > / > &SYSTEM > ibrav = 4, > celldm(1) = 45, > celldm(3) = 0.1788941, > nat = 40, > ntyp = 1, > ecutwfc = 50 , > occupations = 'smearing' , > degauss = 0.05 , > smearing = 'methfessel-paxton' , > / > &ELECTRONS > conv_thr = 1.0d-12 > / > &IONS > ion_dynamics='bfgs' > / > ATOMIC_SPECIES > C 12.01078 C.pz-vbc.UPF > ATOMIC_POSITIONS angstrom > C 3.927796042 -0.000000000 0.708057193 > C 3.735609040 1.213758318 1.421947256 > C 3.177835277 2.308778546 0.708050258 > C 2.308774878 3.177668118 1.421952069 > C 1.213765191 3.735351406 0.708056121 > C -0.000000000 3.927607724 1.421941004 > C -1.213765191 3.735351406 0.708056121 > C -2.308774878 3.177668118 1.421952069 > C -3.177835277 2.308778546 0.708050258 > C -3.735609040 1.213758318 1.421947256 > C -3.927796042 0.000000000 0.708057193 > C -3.735609040 -1.213758318 1.421947256 > C -3.177835277 -2.308778546 0.708050258 > C -2.308774878 -3.177668118 1.421952069 > C -1.213765191 -3.735351406 0.708056121 > C 0.000000000 -3.927607724 1.421941004 > C 1.213765191 -3.735351406 0.708056121 > C 2.308774878 -3.177668118 1.421952069 > C 3.177835277 -2.308778546 0.708050258 > C 3.735609040 -1.213758318 1.421947256 > C 3.735609040 -1.213758318 -1.421947256 > C 3.177835277 -2.308778546 -0.708050258 > C 2.308774878 -3.177668118 -1.421952069 > C 1.213765191 -3.735351406 -0.708056121 > C 0.000000000 -3.927607724 -1.421941004 > C -1.213765191 -3.735351406 -0.708056121 > C -2.308774878 -3.177668118 -1.421952069 > C -3.177835277 -2.308778546 -0.708050258 > C -3.735609040 -1.213758318 -1.421947256 > C -3.927796042 0.000000000 -0.708057193 > C -3.735609040 1.213758318 -1.421947256 > C -3.177835277 2.308778546 -0.708050258 > C -2.308774878 3.177668118 -1.421952069 > C -1.213765191 3.735351406 -0.708056121 > C -0.000000000 3.927607724 -1.421941004 > C 1.213765191 3.735351406 -0.708056121 > C 2.308774878 3.177668118 -1.421952069 > C 3.177835277 2.308778546 -0.708050258 > C 3.735609040 1.213758318 -1.421947256 > C 3.927796042 0.000000000 -0.708057193 > K_POINTS automatic > 1 1 7 1 1 1 > > > Hi B. Noori, First set conv_thr = 1.0d-12 to small tolerance and see what happens? If you fail, then set Try diagonalization='cg' Also see the documentation, here is link : http://www.quantum-espresso.org/?page_id=362#5.6 Hope it helps. Good luck !! ========================================== Sonu Kumar Phd Student, Physics Department Indian Institute of Technology, Delhi-110016, India mail: 1009ukumar at gmail.com web: http://www.iitd.ac.in/ ========================================== * * > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130308/26d883a9/attachment.html