Many thanks stefano for the kind suggestion but the folder is already there, which has the pp file I am using. secondly I tried using the degauss value of 0.1 but then some charge error was coming that's why I increased the value to 0.2. I used the M-V smearing because somewhere I read that it is good to use in case of metals.
can you recommend me any reference material so that I may develop good understanding of what values to choose for ecutwfc, degauss, ecutrho etc. when I opened my pp file the ecutwfc and ecutrho value mentioned were 0.00, 0.00 and when I used these values in the scf run the error came that the values were very small. also rhodium has 45 electrons so what should I keep the nbnds value? Regards: Tushar *Tushar Gupta.* On Thu, May 26, 2016 at 12:29 AM, stefano de gironcoli <[email protected]> wrote: > dear Tushar Gupta > > the message says the code could not find a file. > is the file there at the end of the scf run ? > > by the way remember that the units of degauss are Rydberg! > > 0.2 Ry = 2.7 eV is a huge smearing, even with m-v smearing type I would > expect a significant effect and in any case you should then include many > more bands so that the occupation number is decayed to zero before you stop > summing. use verbosity='high' to monitor the occupation numbers if you are > not sure. > > stefano > > > On 25/05/2016 20:42, Tushar Gupta wrote: > > why is the following error coming on running the ph.x code: > > Program PHONON v.4.3.2 starts on 25May2016 at 21:26:56 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL <http://www.quantum-espresso.org/> > http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > Parallel version (MPI), running on 1 processors > > Ultrasoft (Vanderbilt) Pseudopotentials > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from pp_check_file : error # 2 > file /home/vipin/tmp/rhodium.save not found > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode 0. > > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > -------------------------------------------------------------------------- > ~ > have a look at my attached input/output files. > > *Tushar Gupta.* > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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