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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130308/8ed7caf1/attachment.html
