Re: [Pw_forum] Role of awin for macroscopic average calculation
Thanks a lot Paolo. I got clear idea of the input description. Thanks and regards, Shashi Shashi Bhusan Mishra Research Scholar, Dept. Of Physics, Room No- HSB209A IIT Madras-36 On Sun, Sep 17, 2017 at 1:11 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > An improved documentation of average.x can be found in the header of the > development version of file PP/src/average.f90: > https://github.com/QEF/q-e/blob/master/PP/src/average.f90 > > Paolo > > On Sat, Sep 16, 2017 at 9:11 PM, shashi bhusan mishra < > mshashi...@gmail.com> wrote: > >> Dear QE users, >> >> I have a query regarding calculation of macroscopic and planar >> average potential. While creating the input for average potential, what is >> the role of the term *awin* ( the size of the window for macroscopic >> averages). Can anyone give some more detail about the role of awin term and >> how to choose suitable size ? >>In addition to that while calculating the planar average, though I >> specified nx,ny and nz values, the program sets automatic mesh grid size. >> Is it automatic or user specified ? The file format is shown below: >> >> outdir='/', >> plot_num=11 >> filplot = 'test.pot' >> / >>iflag=3, >> output_format=3 >>nx=51,ny=51,nz= 121 >> / >> and averge input file: >> 1 >> filename >> 1.0 >> 3000 >> 3 >> 2.59 >> >> Thanks in advance. >> >> >> >> Thanks and regards, >> >> Shashi Bhusan Mishra >> Research Scholar, >> Dept. >> o >> f Physics, >> Room No- HSB209A >> IIT Madras-36 >> >> >> >> <https://mailtrack.io/> Sent with Mailtrack >> <https://mailtrack.io/install?source=signature=en=mshashi...@gmail.com=22> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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 > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Role of awin for macroscopic average calculation
Dear QE users, I have a query regarding calculation of macroscopic and planar average potential. While creating the input for average potential, what is the role of the term *awin* ( the size of the window for macroscopic averages). Can anyone give some more detail about the role of awin term and how to choose suitable size ? In addition to that while calculating the planar average, though I specified nx,ny and nz values, the program sets automatic mesh grid size. Is it automatic or user specified ? The file format is shown below: outdir='/', plot_num=11 filplot = 'test.pot' / iflag=3, output_format=3 nx=51,ny=51,nz= 121 / and averge input file: 1 filename 1.0 3000 3 2.59 Thanks in advance. Thanks and regards, Shashi Bhusan Mishra Research Scholar, Dept. o f Physics, Room No- HSB209A IIT Madras-36 <https://mailtrack.io/> Sent with Mailtrack <https://mailtrack.io/install?source=signature=en=mshashi...@gmail.com=22> <#> ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Query regarding vdW Griemme Correction
Dear Users, I have a confusion about adding van der waal's grimme correction to my system. In my system I have put a adsorbate layer on top of a substrate, the distance of separation is around 4 angstrom but when I add vdw correction the separation decreases to 3.2 angstrom. With inclusion of only vdW interaction, I got the separation and the adsorption energy. However, I need to add Grimme D2 type vdW correction. Do I need to write input_dft='vdw-DF' vdw_corr = 'Grimme-D2' oronly the correction: vdw_corr= 'Grimme-D2' without mention input dft. I am attaching the input file. Please, let me know correction inclusion of grimme vdW correction. This varition leads to differnt separation as well as adsorption energy. Thanks and regards, Shashi Bhusan Mi shra Research Scholar, Dept. o f Physics, IIT Madras-36 scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] cppp.x calculation shows error
Dear Rajkamal, In the cp .evp file, the last column (11th column) is the time step and the 4th column is the Temperature column. For position, You need to go to the * .pos* file and from there you can extract position. After that you can plot the time step from .evp file and position from .pos file. Regards, Shashi Shashi Bhusan Mishra Research Scholar, Dept. Of Physics, IIT Madras , Chennai -36 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Not able to run after restarting electron minimization
Dear QE users, I want to run cp.x for long time (nearly 20-30ps) for a heavy system like LiFePO4. Starting form the minimized structure (after electron minimization & randomization) I checked the dynamics run in microcanonical ensemble which runs very fine (total constant of motion nearly constant asthe criteria suggests). But when I run the simulation using Nose-hoover thermostat for 10-20 ps the electron fictitious kinetic energy increases rapidly which suggests that the system is not proceeding in the right direction. As suggested I minimized the electron ke again and restated the simulation using NH thermostat. But results after re minimization is not proceeding in the correct way. So, help me how to restart the dynamics for long time step. calculation = 'cp' nstep = 5, iprint = 10, isave = 100, dt= 4.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-5, / nat= 55, ntyp= 8, ecutwfc =30.0, ecutrho = 250.0, nr1b=12,nr2b=12,nr3b=12, / emass = 400.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', ortho_eps = 5.d-8, ortho_max = 20, electron_dynamics = 'verlet', !electron_damping = 0.1, electron_velocities ='zero' / ion_dynamics ='verlet', ion_velocities='zero', ion_temperature = 'nose', fnosep = 24., tempw= 2000. / cell_dynamics = 'none', press = 0.0d0, Any help would be appreciated. Shashi Bhusan Mishra Research Scholar, Dept. Of Physics, Room No- HSB209A IIT Madras-36 9087218085 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
