[Pw_forum] pw.x wavefunction cannot be saved

[Paolo Giannozzi]

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:
http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html

Paolo

On Wed, Jul 13, 2016 at 11:36 PM, JING YANG <yang15 at sas.upenn.edu> wrote:
> Hi,
>     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,
> &control
>     title= 'ptsi'
>     calculation='vc-relax'
>     restart_mode='restart'
>     pseudo_dir='./'
>     etot_conv_thr=1.D-5,
>     forc_conv_thr=2.D-4,
>     tstress=.true.
>     tprnfor=.true.
>     verbosity='high'
>     wf_collect=.true.
>  /
> &system
>     ibrav=0
>     celldm(1)=1.889725989D0,
>     nat=60
>     ntyp=3
>     ecutwfc = 50.0,
>     occupations = "smearing",
>     smearing='mp'
>     degauss=0.006
>  /
> &electrons
>     conv_thr =  1.0d-8,
>     mixing_mode= 'local-TF'
>     mixing_beta = 0.3D0,
>     startingpot='file'
>  /
> &IONS
>   trust_radius_ini  = 3.08
>   upscale           = 100.D0,
> /
> &CELL
>   cell_dynamics     = 'bfgs'
>   press_conv_thr    = 0.5d0
> /
> ATOMIC_SPECIES
> ...
>
> Thanks,
> Jing Yang
> Department of Chemistry, University of Pennsylvania, Philadelphia, PA
>
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-- 
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