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 <yan...@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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum