Thanks Nicola *Tushar Gupta.*
On Thu, May 26, 2016 at 4:08 PM, Nicola Marzari <[email protected]> wrote: > > For smearing you can read this: > http://theossrv1.epfl.ch/Main/ElectronicTemperature > > a good smearing is typically 0.2-0.3 eV - but degauss is > in Ry, so you need to give something like 0.015-0.022. > > For ecutwfc and ecturho have a look at http://materialscloud.org > > nicola > > > On 26/05/2016 11:16, Tushar Gupta wrote: > > 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] <mailto:[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 list > >> [email protected] <mailto:[email protected]> > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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