[Pw_forum] Fwd: Error in collecting band results and in post processing

[Ajit Kumar Jena]

Dear Malathi,
                   This issue has been reported earlier in [pw_forum].
please see the detail conversation of this link:

http://qe-forge.org/pipermail/pw_forum/2014-February/103190.html

Thanks & Regards,
Ajit


On Thu, Feb 20, 2014 at 6:35 PM, Malathi Kalyanikar <
ms.kalyanikar at rutgers.edu> wrote:

> Hello,
>
> I am following a tutorial to perform band structure calculations and post
> processing for Si. A few errors that are being encountered are:
>
> 1) I am able to run the band structure calculation without any error but
> unable to collect band results for plotting (using bands.x). The following
> is the error in the output file (bands.out).
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine bands (1):
>      gamma_only case not implemented
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> 2) Upon trying to obtain a 3Dcharge density plot, no xsf file is
> generated. The following is the output (Si.pp_rho.out)
>
> ***********************
> Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1s, nr2s, nr3s values from input
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
>      EXX-fraction              =        0.00
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>
>      G-vector sticks info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Sum         283     283     97                 3143     3143     645
>
>
>      Calling punch_plot, plot_num =   0
>      Writing data to file  Si.charge
>      Reading data from file  Si.charge
>
>      Writing data to be plotted to file Si.charge.3D.xsf
>      Plot Type: 3D                     Output format: XCrySDen
>
> *************************
>
> 3) The following are the input files. For the Si.bands.in file, modifying
> Si.scf.in, I have included nbnd =8 under &system and given 5 points for
> the K_POINTS.
>
> *Si.scf.in <http://Si.scf.in>*:
>
>  &control
>     calculation = 'scf'
>     prefix = 'Si_pp',
>     verbosity = 'high'
>     pseudo_dir = '/r1/software/espresso-5.0.2/pseudo',
>
>  /
>  &system
>     ibrav=  2,
>     celldm(1) =10.348,
>     nat=  2,
>     ntyp= 1,
>     ecutwfc = 20
>  /
>  &electrons
>     mixing_beta = 0.7
>  /
>
> ATOMIC_SPECIES
>  Si  28.086  Si.pbe-rrkj.UPF
>
> ATOMIC_POSITIONS {alat}
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
>
> K_POINTS (automatic)
>  6 6 6 1 1 1
>
> *bands.in <http://bands.in>*
>
> &bands
>     prefix  = 'Si_pp'
>     filband = 'bands.dat'
>  /
> ************
>
> Could you kindly let me know where am I going wrong?
>
> Thanks,
> Malathi Kalyanikar
> Department of Chemistry & Chemical Biology,
> Rutgers University, New Jersey, USA
>
>
>
>
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