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
