[Pw_forum] pw.x wavefunction cannot be saved
yang15 at sas.upenn.edu
Wed Jul 13 23:36:08 CEST 2016
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,
ecutwfc = 50.0,
occupations = "smearing",
conv_thr = 1.0d-8,
mixing_beta = 0.3D0,
trust_radius_ini = 3.08
upscale = 100.D0,
cell_dynamics = 'bfgs'
press_conv_thr = 0.5d0
Department of Chemistry, University of Pennsylvania, Philadelphia, PA
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