I am not sure I understand the situation: are only eigenvalues required? if so, there should be a *.xml file that contains already computed eigenvalues. You may just compute the remaining k-points and make a merge.
For future reference: disk_io='none' does not write the xml file, but it is sufficient to move the first instruction in "punch.f90": IF (io_level < 0 ) RETURN after CALL pw_write_schema( only_init, wf_collect ) Maybe this should actually be the default behavior for disk_io='none'. In case you are young and wondering where this funny name "punch" comes from: it is a relict of the era of "punched cards" Paolo On Tue, Dec 3, 2019 at 12:09 PM Pietro Delugas <pdelu...@sissa.it> wrote: > in qe-6.5Beta it is at line 56 but yes that's the line. > > you can restart the job with a different io just specifying it in the > namelist. > > Be aware that you could encounter memory issues. > On 03/12/19 11:52, Ivo Batistic wrote: > > > Hi Pietro, > > Let me just explain the situation: > > * I have started nscf run two weeks ago with disk_io='medium', > * Few day ago I have noticed that disk is almost full, > so, I have suspended calculations, (prefix.EXIT) > * and I want to restart (and not to lose two weeks) > but without wavefunctions writing. > > I do not know can I restart job with a different disk_io. > Replace value in *.xml files? > > So I stick with disk_io = 'medium'. > > OK, regarding your suggestion, > > I cannot find io_level at line 57 (QE-6.3?). > > The closest not commented line is 61: > > CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst_mem, exst_file ) > > where I can replace io_level with zero. > Is this what you meant? > > Ivo > > PS: similar line at QE-6.4.1 code base is at line 54! > > 03. 12. 2019. u 11:18, Pietro Delugas je napisao/la: > > Hello Ivo > > if you use disk_io = 'low' and verbosity = 'high' the program should print > the band structure in output and avoid the usage of scratch files, the > return in io_base preventing the printout of collected wavefunctions. > > If instead you want to use disk_io = 'medium' you can try to replace > io_levelat line 57 ofPW/src/wfcinit.f90with a 0. > > hope it helps > > greetings - Pietro > > > On 03/12/19 10:49, Ivo Batistic wrote: > > > Thanks very much Pietro, > > I have checked and > this indeed prevents wavefunctions writing in > the final stage, in prefix.save directory. > > However, if one use disk_io='medium', > there are temporary files for wavefunction storage > in working directory, > prefix.wfcN > which at each step (k-point) grow bigger. > > Is there any magic, like RETURN, to prevent > wavefuctions writing in these temporary files. > > I would be very grateful for this info. > > Best regards > > Ivo B. > > Department of Physics > Faculty of Science, University of Zagreb > > > 02. 12. 2019. u 11:18, Pietro Delugas je napisao/la: > > Hi Ivo > > quick and dirty: just put a RETURN statement in Modules/io_base.f90 at > line 74 or there around and then recompile pw.x. Obviously once done > remember to remove it ;) > > > for a more durable implementation one could add more modulation in disk_io > strings ... > > hope it helps > > regards - Pietro > > On 02/12/19 11:03, Ivo Batistic wrote: > > Hi to QE developers, > > Is is possible to disable wavefunctions writing > in nscf calculations. > for Fermi-surface calc, afterwards. > > (in QE-6.3 if it is version dependent) > > disk_io='none' is not an option, since > it does suppress also writing of the energies. > > I. Batistić > > Department of Physics > Faculty of Science, University of Zagreb > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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