This error info. has already told you how to fix this problem: ibrav=0: must read cell parameters So you must use CELL PARAMETERS in the input file.
Neelam Swarnkar <[email protected]> 于2020年7月4日周六 下午9:33写道： > Thanks for reply Yue-Wen > > I used the supercell 001 file to further calculation of SCF. in QE-6.3 > > But it has an error . > > input file > &control > calculation = 'scf', > prefix = '2d_exc1', > outdir = './tmp/' > pseudo_dir = './' > verbosity = 'high' > > / > &system > ibrav = 0, > celldm(1)= 23.1132402, > celldm(3)= 1.016106614, > nat = 24, > ntyp = 2, > occupations='smearing', degauss=0.02, > 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 0.5004326526196012 0.8660250000000002 0.0161070000000001 > Zn 0.0000000000000000 0.8660250000000002 0.0161070000000001 > Zn 0.5080535000000000 0.0000000000000000 0.8660249999999999 > Zn 0.0080534999999999 0.0000000000000000 0.8660249999999999 > Zn 0.4330125000000000 0.0161070000000001 0.0000000000000000 > Zn 0.9330125000000000 0.0161070000000001 0.0000000000000000 > Zn 0.8169875000000000 0.5000000000000000 0.4838930000000000 > Zn 0.3169875000000000 0.5000000000000000 0.4838930000000000 > Zn 0.7419465000000001 0.6339750000000000 0.4999999999999999 > Zn 0.2419465000000000 0.6339750000000000 0.4999999999999999 > Zn 0.7500000000000000 0.4838930000000000 0.6339749999999998 > Zn 0.2500000000000000 0.4838930000000000 0.6339749999999998 > Sb 0.5000000000000000 0.1339750000000000 0.9838929999999998 > Sb 0.0000000000000000 0.1339750000000000 0.9838929999999998 > Sb 0.4919465000000000 0.0000000000000000 0.1339750000000000 > Sb 0.9919465000000000 0.0000000000000000 0.1339750000000000 > Sb 0.5669875000000000 0.9838930000000000 0.0000000000000000 > Sb 0.0669875000000000 0.9838930000000000 0.0000000000000000 > Sb 0.1830125000000000 0.5000000000000000 0.5161070000000000 > Sb 0.6830124999999999 0.5000000000000000 0.5161070000000000 > Sb 0.2580535000000000 0.3660250000000000 0.4999999999999999 > Sb 0.7580534999999998 0.3660250000000000 0.4999999999999999 > Sb 0.2500000000000000 0.5161070000000000 0.3660250000000000 > Sb 0.7500000000000000 0.5161070000000000 0.3660250000000000 > > > K_POINTS (automatic) > 4 4 4 0 0 0 > > > output file. > Program PWSCF v.6.3 starts on 4Jul2020 at 17:54:48 > > 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); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 1 processors > > MPI processes distributed on 1 nodes > Waiting for input... > Reading input from standard input > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cell_base_init (1): > ibrav=0: must read cell parameters > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > error in ibrav=0 , how to run scf calculation in QE. > > regards > Neelam Swarnkar > Phd scholar > RGPV Bhopal. > > > On Sat, Jul 4, 2020 at 1:06 PM Yue-Wen Fang <[email protected]> wrote: > >> You can refer to Phonopy's webpage directly in which Dr. Togo has already >> shown several examples using Phonopy+QE. >> You were using the "finite displacement method" of supercells to get the >> force constants, thus the supercell structures used for force calculations >> were defined with "finite displacements", that was why you saw the >> reduction of symmetry. >> >> Neelam Swarnkar <[email protected]> 于2020年7月3日周五 下午5:31写道： >> >>> 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 >> >> >> >> -- >> >> ------------------------------------------------------------------------------------------------------------ >> Yue-Wen FANG, PhD >> Tokyo Institute of Technology, Japan >> >> >> >> _______________________________________________ >> 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 -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD Tokyo Institute of Technology, Japan
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