[Pw_forum] too many bands are not converged

[Bramha Pandey]

Dear Noori,
Please try to search at forum Archive before asking. It will surely help
you to get rid of from this coming error because it was asked many times in
this forum and see the documentation of FAQ for QE.

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
>
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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