Problem importing from PW

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Problem importing from PW

Postby bob » Wed Nov 23, 2016 4:47 pm

Hi all,

I have encountered some trouble with importing from a PW calculation of a Si cell containing 16 atoms. After some time, I get the error message below related to qexml_read_wfc.

Code: Select all
 <---> P(W) 2 Y(ambo) Ver. 5.0
 <---> DBs path set to .
 <---> Index file set to data-file.xml
 <---> Header/K-points/Energies...done
 <---> Cell data...done
 <---> Atomic data...done
 <---> Symmetries...[SI no]...[I yes]...[-I no]...[TR no]
 <---> XC functional...Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 <---> K-points mesh...done
 <---> RL vectors...done
 <01s> IGK arrays...done
 <01s> Energies...done
 <01s>  :: Electrons             : 64.00000
 <01s>  :: Temperature       [ev]:0.9500E-3
 <01s>  :: Lattice factors [a.u.]: 10.23659  10.23659  10.23659
 <01s>  :: K-points              : 151
 <01s>  :: Bands                 :  46
 <01s>  :: Spinor components     : 1
 <01s>  :: Spin polarizations    : 1
 <01s>  :: Spin orbit coupling   : no
 <01s>  :: Symmetries   [spatial]: 1
 <01s>  ::                [T-rev]: no
 <01s>  :: Max WF components     :  5984
 <01s>  :: RL vectors        (WF):  7027
 <01s>  :: RL vectors    (CHARGE):  47591
 <01s>  :: XC potential          : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 <01s>  :: Atomic species        : 1
 <01s>  :: Max atoms/species     : 16
 <01s> == DB1 (Gvecs and more) ...done ==
 <01s> == DB2 (wavefunctions)  ...

[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_wfc  Check version of PW data! ierr:  1


I am a bit puzzled because for a 8 atom cell, it works fine, so I don't think the PW version is in fact problematic. Here is also the input for nscf we used:

Code: Select all
&control
 calculation='bands'
 restart_mode='from_scratch'
 prefix='bs'
 pseudo_dir = '/pylon2/ct4s8ep/sneogi/timsteps/Pseudo/'
verbosity='high'
wf_collect=.true.
/
&system
 ibrav= 0
 nat= 16
 ntyp= 1
    ecutwfc = 30,
    occupations='smearing',
    degauss=0.005
    input_dft='pbe'
    london=.true.
nbnd=46
 /
 &electrons
    conv_thr = 1.0e-9
    electron_maxstep = 250,
    mixing_beta=0.3
    diagonalization='cg'
 /
 &ions
 ion_dynamics = 'bfgs'
 /
 &cell
 cell_dynamics = 'bfgs'
 /
ATOMIC_SPECIES
Si 0.0 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Si      0.00000 0.00000 0.00000
Si      0.50000 0.00000 0.00000
Si      0.00000 0.50000 0.00000
Si      0.50000 0.50000 0.00000
Si      0.00000 0.00000 0.50000
Si      0.50000 0.00000 0.50000
Si      0.00000 0.50000 0.50000
Si      0.50000 0.50000 0.50000
Si      0.12500 0.12500 0.12500
Si      0.62500 0.12500 0.12500
Si      0.12500 0.62500 0.12500
Si      0.62500 0.62500 0.12500
Si      0.12500 0.12500 0.62500
Si      0.62500 0.12500 0.62500
Si      0.12500 0.62500 0.62500
Si      0.62500 0.62500 0.62500
CELL_PARAMETERS angstrom
5.4685880646456 5.4685880646456 0.0000000000000
0.0000000000000 5.4685880646456 5.4685880646456
5.4685880646456 0.0000000000000 5.4685880646456
K_POINTS crystal_b
6
  0.50000  0.50000  0.50000    30 !L
  0.00000  0.00000  0.00000    30 !G
  0.00000  0.50000  0.50000    30 !X
  0.25000  0.62500  0.62500    30 !U
  0.37500  0.7500   0.37500    30 !K
  0.00000  0.00000  0.00000    30 !G


Any advice is greatly appreciated.

Cheers,
Bjoern
Dr. Bjoern Baumeier
Eindhoven University of Technology
Eindhoven, The Netherlands
bob
 
Posts: 42
Joined: Wed Aug 04, 2010 8:39 am
Location: Eindhoven, The Netherlands

Re: Problem importing from PW

Postby Daniele Varsano » Wed Nov 23, 2016 4:54 pm

Dear Bjoern,

you are importing a band calculation, which is not meant for generating a ground state structure suitable for yambo.
I suggest you to do an scf followed by an "nscf" calculation using an "automatic" kpoint grid. In this way an uniform k point grid
is generated and Yambo need uniform grids. Now, I do not know exactly what generated the problem in the conversion, but yambo
will neve work with a non uniform BZ sampling.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 1985
Joined: Tue Mar 17, 2009 2:23 pm

Re: Problem importing from PW

Postby bob » Wed Nov 23, 2016 7:50 pm

Thanks for the quick response. Will try this!
Bjoern
Dr. Bjoern Baumeier
Eindhoven University of Technology
Eindhoven, The Netherlands
bob
 
Posts: 42
Joined: Wed Aug 04, 2010 8:39 am
Location: Eindhoven, The Netherlands


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