To read data from the previous step you need to set ndr = ndw of the previous step
Paolo On Thu, Dec 17, 2020 at 8:24 AM Wei Chen <chen...@ipe.ac.cn> wrote: > Hello Everyone, > > > > Greetings! > > > > I am trying to do the Car-Parrinello molecular dynamics of SiC which consist > of 64 atoms. I have successfully performed the first run for electronic > minimization with fixed ions and cell. But when I tried to rerun the > system after having minimized the electrons by changing restart mode = > > ’from scratch’ to restart mode = ’reset_counters’, I always get the error: > > > > * System geometry initialization* > > * ------------------------------* > > > > > * > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* > > * Error in routine cp_read_cell (1):* > > * xml data file not found* > > > * > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* > > > > * stopping ...* > > > > However, I could find the data-file-schema.xml in the outdir. > > > In the attachments, SiC_step1.in is the input file for the first run, and > SiC_step1.1.in is for restart. > > > > Your response is highly appreciated. > > > > Best wishes, > > > > Wei > > -- > State Key Laboratory of Multi-Phase Complex Systems > > Institute of Process Engineering (IPE) > > Chinese Academy of Sciences (CAS) > > P.O. Box 353, Beijing 100190, China > > Tel: +86-10-8254 4839 > > Fax: +86-10-6255 8065 > > Email: chen...@ipe.ac.cn > Http://www.mpcs.cn/emms > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > 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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