[Pw_forum] pw.x wavefunction cannot be saved
p.giannozzi at gmail.com
Thu Jul 14 10:08:17 CEST 2016
Recent versions of QE by default do not write anything, except at the
end of the calculation (and not even at the end if variable disk_io is
set to 'none').
In order to restart from an incomplete run, please see here:
On Wed, Jul 13, 2016 at 11:36 PM, JING YANG <yang15 at sas.upenn.edu> wrote:
> I notice that when I run relaxation or vc-relax calculation with pw.x,
> the system generates pwscf.wfc* and pwscf.mix*, which are empty all the time
> even after many cycles of scf calcultions. I think this is the reason I
> could not restart my calculation from previous step. Can someone help me
> understand how the wavefunction being stored? How should I fix this problem?
> Does it relate to the way I am compiling QE?
> Here is the input file,
> title= 'ptsi'
> ecutwfc = 50.0,
> occupations = "smearing",
> conv_thr = 1.0d-8,
> mixing_mode= 'local-TF'
> mixing_beta = 0.3D0,
> trust_radius_ini = 3.08
> upscale = 100.D0,
> cell_dynamics = 'bfgs'
> press_conv_thr = 0.5d0
> Jing Yang
> Department of Chemistry, University of Pennsylvania, Philadelphia, PA
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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