[Pw_forum] pw.x wavefunction cannot be saved

JING YANG yang15 at sas.upenn.edu
Wed Jul 13 23:36:08 CEST 2016


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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