[Pw_forum] too many bands are not converged

[Sonu Kumar]

*     *


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/
==========================================       *    *

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