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

[Malathi Kalyanikar]

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? I

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