Thanks for the reply . Can anyone share a user guide or tutorial of phonopy . which has working techniques of phonopy, how to define the structure, and how to obtain required parameters.
On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <[email protected]> wrote: > > I make a supercell of dim 2 1 1 . But in the unit cell , I define a > > space group R-3c (167) rhombohedral structure , but after making the > > supercell its space group changed to C2 (5) . > > This is not just a supercell, atoms are moved to phonons via force > constants. Symmetry is reduced. > > > so it can be possible or either error . > > I don't know about phonopy , that's why I have a doubt. > > also after running the above command. There are too many supercell001.in > > <http://supercell001.in> upto supercell072.in <http://supercell072.in>. > > which one is correct. for further scf, nscf, relax calculation in QE. > > All of them. I.e. phonopy needs 72 calculations of forces in order to > compute all the force constants. Btw a 2x1x1 supercell is very likely > going to be too small for whatever you want to compute. > > cheers > > > > > > > pl. Suggest me. > > > > On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar > > <[email protected] <mailto:[email protected]>> wrote: > > > > Thanks for reply > > > > > > On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas > > <[email protected] <mailto:[email protected]>> > wrote: > > > > Dear Neelam Swarnkar, > > > > > > I believe the space between "dim" and " =" in the phonopy > > command is causing the error. Please try the following command: > > > > "phonopy --qe -d --dim="2 1 1" -c filename.in < > http://filename.in>" > > > > > > Best regards, > > > > *Madas Saibabu* > > > > Early Stage Researcher > > > > > > *ELI-HU Non-Profit Ltd.* > > > > Computational and Applied Materials Science Group > > > > Attosecond and Strong Field Science division > > > > HQ: H-6728 Szeged, Wolfgang Sandner utca 3. > > > > E-mail: [email protected] > > <mailto:[email protected]> > > > > Website: www.eli-alps.hu <http://www.eli-alps.hu> > > > > > ------------------------------------------------------------------------ > > *From:* users <[email protected] > > <mailto:[email protected]>> on behalf of > > Neelam Swarnkar <[email protected] > > <mailto:[email protected]>> > > *Sent:* Thursday, July 2, 2020 7:00 > > *To:* Quantum ESPRESSO users Forum > > *Subject:* [QE-users] supercell > > Dear expert and all > > > > I am making a supercell of dim 2 1 1, i already installed > > phonopy-2.6.0 version , but it is showing me an error. > > > > this is my input file > > > > > > &control > > calculation = 'scf', > > prefix = '2d_exc1', > > outdir = './tmp/' > > pseudo_dir = './' > > > > > > / > > &system > > ibrav = 0, > > celldm(1)= 23.1132402, > > celldm(3)= 1.016106614, > > nat = 12, > > ntyp = 2, > > ecutwfc = 27, > > ecutrho = 136 > > > > / > > &electrons > > mixing_beta = 0.6 > > / > > > > ATOMIC_SPECIES > > Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF > > Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF > > > > > > ATOMIC_POSITIONS crystal > > Zn 1.000000 0.866025 1.016107 > > Zn 1.016107 1.000000 0.866025 > > Zn 0.866025 1.016107 1.000000 > > Zn -0.366025 -0.500000 -0.516107 > > Zn -0.516107 -0.366025 -0.500000 > > Zn -0.500000 -0.516107 -0.366025 > > Sb -1.000000 -0.866025 -1.016107 > > Sb -1.016107 -1.000000 -0.866025 > > Sb -0.866025 -1.016107 -1.000000 > > Sb 0.366025 0.500000 0.516107 > > Sb 0.516107 0.366025 0.500000 > > Sb 0.500000 0.516107 0.366025 > > > > > > K_POINTS (automatic) > > > > 4 4 4 0 0 0 > > > > > > CELL_PARAMETERS angstrom > > > > 12.2309951090 0.0000000000 0.0000000000 > > -6.1154975550 10.5923524780 0.0000000000 > > 0.0000000000 0.0000000000 12.4279950260 > > > > I don't know what's wrong in my input file. > > > > > > > ------------------------------------------------------------------------ > > > > A jelen email útján megküldött vélemény vagy információ > > kizárólag a küldő személyéhez kapcsolódik és nem feltétlenül > > jeleníti meg az ELI-HU Nonprofit Kft. álláspontját is. > > Társaságunk nem vállal felelősséget az email tartalmáért, ide > > értve különösen, de nem kizárólagosan kötelezettségvállalást > > jogi kötő erővel bíró szerződések létrehozásáért, módosításáért > > vagy megszűntetéséért, valamint az átadott információ alapján > > indult eljárásokért mindaddig, amíg az adott információt utólag > > és írásban a megfelelően meghatalmazott vagy az ELI-HU Nonprofit > > Kft. képviseleti jogával felruházott személy meg nem erősíti. Az > > email bizalmas vagy jogilag védett információt tartalmazhat, > > amelyet kizárólag a címzett személy vagy szervezet, illetve az > > általuk felhatalmazottak használhatnak fel. Amennyiben Ön nem az > > üzenet címzettje, kérjük, értesítse erről az üzenet küldőjét és > > törölje az üzenetet rendszeréből. A jelen email tartalmának nem > > a címzett általi bármilyen formában történő illetéktelen > > közzététele, terjesztése, másolása, illetve felhasználása vagy > > alkalmazása szigorúan tilos és jogszabályba ütközhet. > > > > > > Please note that any information or opinions presented in this > > email are solely those of the sender and do not necessarily > > represent those of ELI-HU Nonprofit Ltd. Our Company accepts no > > liability or responsibility for the content of this email, > > especially, but not limited to commitment for establishing, > > modifying or terminating legally binding contracts, or for the > > consequences of any actions taken on the basis of the > > information provided, unless that information is subsequently > > confirmed in writing by a person duly authorized or endowed with > > the right of representation of ELI-HU Nonprofit Ltd. This email > > may contain confidential or legally protected information, and > > is intended solely for the use of the individual or entity to > > whom it is addressed and others authorized to receive it. If you > > are not the intended recipient of this email, please inform the > > sender immediately and delete it from your system. Any > > unauthorized disclosure, dissemination, copying or use of or > > reliance upon the content of this email by anyone other than the > > intended recipient is strictly prohibited and may be unlawful. > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX > > (www.max-centre.eu/quantum-espresso > > <http://www.max-centre.eu/quantum-espresso>) > > users mailing list [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
