Re: [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?
Quite hard to say with the naked eye...
A few suggestions:
1) get a structure file (cif) file from a repository (crystallography.info
etc) and convert it to an QE input file using the script cif2cell with the
option -p quantum-espresso
2) check structure files published by other groups (I think
https://github.com/WMD-group/hybrid-perovskites had plenty of); it is easy
to convert the crystal structure to QE format
...
Finally, check how it looks by xcrysden (xcrysden --pwi input_file_name);
set the correct unit cell repetition to avoid overlapping periodic cells;
PS: for MAPbI3 (and all related) spin-orbit coupling plays a large role in
the band-structure
HTH
Chris
Message: 10
Date: Wed, 1 Mar 2017 14:35:37 +0530
From: Saurabh Kumar
Subject: [Pw_forum] Atomic positions of atoms in hybrid perovskite
CH3NH3PbI3 ?
To: pw_forum@pwscf.org
Message-ID:
Content-Type: text/plain; charset="utf-8"
Dear All,
I am trying to calculate band structure of hybrid perovskite CH3NH3PbI3.
please suggest me the atomic position of atoms in hybrid perovskite
CH3NH3PbI3.
I make a file for hybrid perovskite CH3NH3PbI3.
&CONTROL
calculation = 'scf' ,
outdir = 'CH3NH3PbCl3' ,
pseudo_dir = '.' ,
prefix = 'calc' ,
verbosity = 'low' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav = 6,
celldm(1) = 16.772175819192d0,
celldm(3) = 1.427919554d0,
nat = 48,
ntyp = 5,
ecutwfc = 30 ,
ecutrho = 300 ,
input_dft = 'lda' ,
/
&ELECTRONS
conv_thr = 1d-06 ,
mixing_mode = 'plain' ,
mixing_beta = 0.700d0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
Cl 35.45300 Cl.pz-n-rrkjus_psl.0.1.UPF
Pb 207.2 Pb.pz-dn-rrkjus_psl.0.2.2.UPF
C 12.01000 C.pz-n-rrkjus_psl.0.1.UPF
N 14.00670 N.pz-n-rrkjus_psl.0.1.UPF
H1.00794 H.pz-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Pb 0.937020143 -1.3816205522.098848798
Cl 3.2119297390.3175992391.844273817
Cl 2.6998727551.301845443 -3.305788426
Pb 0.964431461 -1.008900183 -3.532207636
Cl -0.489754419 -3.511397613 -3.633088932
Cl 1.034885395 -1.534215680 -0.759835038
Cl 1.409893953 -1.2857975234.938867114
Cl -1.1321559960.5372986852.399452065
Pb -3.0809446812.5803883212.231991058
Cl -3.2796521033.0734058155.085611211
Cl 2.703232904 -3.6404737592.225540867
Cl 3.347432086 -2.614462807 -3.350845770
Cl -1.134693736 -3.3386221162.539171237
Cl -1.3785102110.684905164 -3.215713026
Pb -2.9737843093.022014726 -3.468219920
Cl -3.1890022362.822985615 -0.579682726
C 1.0112494392.171464.846637634
N 0.7681037273.5697015834.900244063
H 1.3914019011.8436498753.850768134
H 1.7465565831.8346652685.616021108
H 0.0621891941.5813134855.022904990
H 0.4063547043.8730140735.836799757
H 1.6320272384.1022540124.702229080
H 0.0727659723.8750310754.176030363
C 5.346104178 -0.8925974925.376031513
N 4.556882827 -1.6621656414.369176663
H 5.057137431 -1.2391967656.374216016
H 6.413413086 -1.0692683765.196888416
H 5.1178139500.1755153965.266776856
H 4.771458453 -1.3504829323.407072251
H 4.746496105 -2.6856644084.434941757
H 3.528634541 -1.5281085294.524757283
C 0.6020568802.494670338 -0.198488995
N 1.5991204343.253212641 -1.010040233
N 4.494548212 -0.640988937 -1.050826182
C 5.452038014 -1.591220629 -0.416658882
H 1.0199234911.5078477990.035942296
H 0.4058312563.0472467140.727770443
H -0.3209190332.386376409 -0.780236952
H 1.2993477404.237973746 -1.174416380
H 2.5285007603.284664511 -0.540992123
H 1.7657698822.779408882 -1.926239918
H 4.889643075 -2.438266266 -0.008625119
H 6.159405961 -1.941750558 -1.177483464
H 5.987760207 -1.0663520160.382960466
H 5.0044024030.128660156 -1.526288120
H 3.934931011 -1.136283995 -1.781604973
H 3.860276085 -0.233082640 -0.332648827
K_POINTS {automatic}
8 8 8 0 0 0
is this correct or not?
Best wishes .
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Re: [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?
I think Christoph meant crystallography.net, as crystallography.info
does not seem to be a repository.
Best,
Andrius
2017-03-01 13:15 GMT+02:00 Christoph Wolf :
> Quite hard to say with the naked eye...
>
> A few suggestions:
>
> 1) get a structure file (cif) file from a repository (crystallography.info
> etc) and convert it to an QE input file using the script cif2cell with the
> option -p quantum-espresso
> 2) check structure files published by other groups (I think
> https://github.com/WMD-group/hybrid-perovskites had plenty of); it is easy
> to convert the crystal structure to QE format
> ...
> Finally, check how it looks by xcrysden (xcrysden --pwi input_file_name);
> set the correct unit cell repetition to avoid overlapping periodic cells;
>
> PS: for MAPbI3 (and all related) spin-orbit coupling plays a large role in
> the band-structure
>
> HTH
>
> Chris
>
> Message: 10
> Date: Wed, 1 Mar 2017 14:35:37 +0530
> From: Saurabh Kumar
> Subject: [Pw_forum] Atomic positions of atoms in hybrid perovskite
> CH3NH3PbI3 ?
> To: pw_forum@pwscf.org
> Message-ID:
>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
> I am trying to calculate band structure of hybrid perovskite CH3NH3PbI3.
>
> please suggest me the atomic position of atoms in hybrid perovskite
> CH3NH3PbI3.
>
> I make a file for hybrid perovskite CH3NH3PbI3.
>
>
> &CONTROL
> calculation = 'scf' ,
> outdir = 'CH3NH3PbCl3' ,
> pseudo_dir = '.' ,
> prefix = 'calc' ,
>verbosity = 'low' ,
> tstress = .false. ,
> tprnfor = .false. ,
> /
> &SYSTEM
>ibrav = 6,
> celldm(1) = 16.772175819192d0,
> celldm(3) = 1.427919554d0,
> nat = 48,
> ntyp = 5,
> ecutwfc = 30 ,
> ecutrho = 300 ,
>input_dft = 'lda' ,
>
> /
> &ELECTRONS
> conv_thr = 1d-06 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.700d0 ,
> diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
>Cl 35.45300 Cl.pz-n-rrkjus_psl.0.1.UPF
>Pb 207.2 Pb.pz-dn-rrkjus_psl.0.2.2.UPF
> C 12.01000 C.pz-n-rrkjus_psl.0.1.UPF
> N 14.00670 N.pz-n-rrkjus_psl.0.1.UPF
> H1.00794 H.pz-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS {crystal}
>Pb 0.937020143 -1.3816205522.098848798
>Cl 3.2119297390.3175992391.844273817
>Cl 2.6998727551.301845443 -3.305788426
>Pb 0.964431461 -1.008900183 -3.532207636
>Cl -0.489754419 -3.511397613 -3.633088932
>Cl 1.034885395 -1.534215680 -0.759835038
>Cl 1.409893953 -1.2857975234.938867114
>Cl -1.1321559960.5372986852.399452065
>Pb -3.0809446812.5803883212.231991058
>Cl -3.2796521033.0734058155.085611211
>Cl 2.703232904 -3.6404737592.225540867
>Cl 3.347432086 -2.614462807 -3.350845770
>Cl -1.134693736 -3.3386221162.539171237
>Cl -1.3785102110.684905164 -3.215713026
>Pb -2.9737843093.022014726 -3.468219920
>Cl -3.1890022362.822985615 -0.579682726
> C 1.0112494392.171464.846637634
> N 0.7681037273.5697015834.900244063
> H 1.3914019011.8436498753.850768134
> H 1.7465565831.8346652685.616021108
> H 0.0621891941.5813134855.022904990
> H 0.4063547043.8730140735.836799757
> H 1.6320272384.1022540124.702229080
> H 0.0727659723.8750310754.176030363
> C 5.346104178 -0.8925974925.376031513
> N 4.556882827 -1.6621656414.369176663
> H 5.057137431 -1.2391967656.374216016
> H 6.413413086 -1.0692683765.196888416
> H 5.1178139500.1755153965.266776856
> H 4.771458453 -1.3504829323.407072251
> H 4.746496105 -2.6856644084.434941757
> H 3.528634541 -1.5281085294.524757283
> C 0.6020568802.494670338 -0.198488995
> N 1.5991204343.253212641 -1.010040233
> N 4.494548212 -0.640988937 -1.050826182
> C 5.452038014 -1.591220629 -0.416658882
> H 1.0199234911.5078477990.035942296
> H 0.4058312563.0472467140.727770443
> H -0.3209190332.386376409 -0.780236952
> H 1.2993477404.237973746 -1.174416380
> H 2.5285007603.284664511 -0.540992123
> H 1.7657698822.779408882 -1.926239918
> H 4.889643075 -2.438266266 -0.008625119
> H 6.159405961 -1.941750558 -1.177483464
> H 5.987760207 -1.0663520160.382960466
> H
