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

Malathi Kalyanikar ms.kalyanikar at rutgers.edu
Thu Feb 20 14:05:32 CET 2014


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

*Si.scf.in <http://Si.scf.in>*:

    calculation = 'scf'
    prefix = 'Si_pp',
    verbosity = 'high'
    pseudo_dir = '/r1/software/espresso-5.0.2/pseudo',

    ibrav=  2,
    celldm(1) =10.348,
    nat=  2,
    ntyp= 1,
    ecutwfc = 20
    mixing_beta = 0.7

 Si  28.086  Si.pbe-rrkj.UPF

 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>*

    prefix  = 'Si_pp'
    filband = 'bands.dat'

Could you kindly let me know where am I going wrong?

Malathi Kalyanikar
Department of Chemistry & Chemical Biology,
Rutgers University, New Jersey, USA
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