[Pw_forum] Pw_forum Digest, Vol 119, Issue 26
Magdalena Birowska
Magdalena.Birowska at fuw.edu.pl
Tue Jun 27 13:00:16 CEST 2017
2017-06-27 12:00 GMT+02:00 <pw_forum-request at pwscf.org>:
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> Today's Topics:
>
> 1. error in Wyckoff positions (Magdalena Birowska)
> 2. Re: error in Wyckoff positions (Giovanni Cantele)
> 3. wrong mode symmetry in phonon calculations (Magdalena Birowska)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 26 Jun 2017 16:31:10 +0200
> From: Magdalena Birowska <Magdalena.Birowska at fuw.edu.pl>
> Subject: [Pw_forum] error in Wyckoff positions
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+H_66G_owSTijmQn18e3J_g1ny4meL04o5JaDiU1hCwPn1urA@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users;
>
> I am trying to define the positions of atoms by used of the Wyckoff
> positions.
> Part of my input file concerning the topic is as follows:
>
>
>
>
>
>
>
>
>
>
>
> * ibrav = 0 , A = 1, space_group = 64 ,CELL_PARAMETERS {alat}
> 3.298193909 0.0000000000 0.0000000000 0.0000000000
> 10.119663752 0.0000000000 0.0000000000 0.0000000000
> 4.120911577ATOMIC_SPECIESP 30.97 P.pz-hgh.UPFATOMIC_POSITIONS
> {crystal_sg} P 8f 0.000000 0.101300 0.078900*
>
> According to the manual when atomic positions are of the type crystal_sg
> have the form "C 48n x y z ",
> therefore I do not really understand the error mesage:
> Error in routine read_cards (2):
> wrong number of columns in ATOMIC_POSITIONS
>
> Could anybody help me?
> Magda Birowska
> --
>
> *Magdalena Popielska (Birowska)*
>
>
> *Faculty of Physics*
>
>
> *University of Warsaw*
>
> *ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02*
>
> *Phone: 22 55 32902 (Office)*
> *Email: Magdalena.Birowska at fuw.edu.pl <Magdalena.Birowska at fuw.edu.pl>*
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> ------------------------------
>
> Message: 2
> Date: Mon, 26 Jun 2017 16:49:23 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] error in Wyckoff positions
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <24E1AD56-D7BA-49F4-996E-5BE8C3279B6F at spin.cnr.it>
> Content-Type: text/plain; charset="utf-8"
>
> for crystal_sg units, at each atomic site, you have to specify only those
> coordinates that cannot be inferred from the Wyckoff letter. From
> Modules/wypos.f90 (under space_group=64) :
> ELSEIF (TRIM(wp)=='8f') THEN
> tau(1)=0.0_DP
> tau(2)=inp(1)
> tau(3)=inp(2)
>
> so if you remove the ?0? (1st coordinate) it should work. This is
> specified in Doc/INPUT_PW.txt:
>
> When atomic positions are of type crystal_sg coordinates can be given
> in the following four forms (Wyckoff
> positions):
> C 1a
> C 8g x
> C 24m x y
> C 48n x y z
> The first form must be used when the Wyckoff
> letter determines uniquely
> all three coordinates, forms 2,3,4 when the
> Wyckoff letter and 1,2,3
> coordinates respectively are needed.
>
> The forms:
> C 8g x x x
> C 24m x x y
> are not allowed, but
> C x x x
> C x x y
> C x y z
> are correct.
>
>
>
> Giovanni
>
> Thank you very much for the quick answer.
Unofortunatly I did it before (removed the "0" coordinate), and I simply
got the same error message:
Error in routine read_cards (2):
wrong number of columns in ATOMIC_POSITIONS
Just to add that I use the latest version of the Quantum Espresso 6.1.
Best regards
Magda
>
> > On 26 Jun 2017, at 16:31, Magdalena Birowska <
> Magdalena.Birowska at fuw.edu.pl> wrote:
> >
> > Dear QE users;
> >
> > I am trying to define the positions of atoms by used of the Wyckoff
> positions.
> > Part of my input file concerning the topic is as follows:
> >
> > ibrav = 0 ,
> > A = 1,
> > space_group = 64 ,
> > CELL_PARAMETERS {alat}
> > 3.298193909 0.0000000000 0.0000000000
> > 0.0000000000 10.119663752 0.0000000000
> > 0.0000000000 0.0000000000 4.120911577
> > ATOMIC_SPECIES
> > P 30.97 P.pz-hgh.UPF
> > ATOMIC_POSITIONS {crystal_sg}
> > P 8f 0.000000 0.101300 0.078900
> >
> > According to the manual when atomic positions are of the type crystal_sg
> have the form "C 48n x y z ",
> > therefore I do not really understand the error mesage:
> > Error in routine read_cards (2):
> > wrong number of columns in ATOMIC_POSITIONS
> >
> > Could anybody help me?
> > Magda Birowska
> > --
> > Magdalena Popielska (Birowska)
> >
> > Faculty of Physics
> > University of Warsaw
> >
> > ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02
> > Phone: 22 55 32902 (Office)
> > Email: Magdalena.Birowska at fuw.edu.pl <mailto:Magdalena.Birowska@
> fuw.edu.pl>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
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> ------------------------------
>
> Message: 3
> Date: Mon, 26 Jun 2017 17:10:31 +0200
> From: Magdalena Birowska <Magdalena.Birowska at fuw.edu.pl>
> Subject: [Pw_forum] wrong mode symmetry in phonon calculations
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+H_66FiMcKoSN54x4PXD_yh7jjB-X7Kou9-xsV5-4FqHRA6Ew@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all;
>
> I am trying to do phonon calculations for the bulk BP (crystal cell
> contains 8 atoms)
> space group Cmce (No. 64), point group D_2h.
> >From the symmetry consideration there should be 12 irreducible
> representations.
>
> Below I include part of my scf input:
> &SYSTEM
> ibrav = 0 ,
> A = 1 ,
> CELL_PARAMETERS {alat}
> 3.2982000000 0.0000000000 0.0000000000
> 0.0000000000 10.1197000000 0.0000000000
> 0.0000000000 0.0000000000 4.1209000000
> ATOMIC_SPECIES
> P 30.97 P.pz-hgh.UPF
> ATOMIC_POSITIONS {crystal}
> P -0.000000000 0.106448467 0.071443342
> P 0.500000000 0.893551533 0.571443372
> P -0.000000000 0.893551533 0.928556658
> P 0.500000000 0.106448467 0.428556628
> P 0.500000000 0.606447305 0.071444660
> P 0.000000000 0.393552695 0.571444694
> P 0.500000000 0.393552695 0.928555340
> P 0.000000000 0.606447305 0.428555306
> K_POINTS automatic
> 15 5 12 0 0 0
>
> Unfortunatly, the code sees different symmetry modes C_2h with 24
> irreducible representations, instead of D_2h.
> I checked that QE during the structure relaxation does not break the
> symmetry of the crystal
> - both input and output structure have the same proper symmetry (No. 64)
> (I checked it by used of the Bilbao crystallographic server
> http://www.cryst.ehu.es/).
> Thus, the phonon code should read the proper one as well.
>
> Below I include part of my phonon output:
> Mode symmetry, C_2h (2/m) point group:
>
> freq ( 1 - 1) = -5.4 [cm-1] --> B_u I
> freq ( 2 - 2) = -3.2 [cm-1] --> B_u I
> freq ( 3 - 3) = 8.5 [cm-1] --> A_u I
> freq ( 4 - 4) = 40.5 [cm-1] --> B_u I
> freq ( 5 - 5) = 52.0 [cm-1] --> A_u I
> freq ( 6 - 6) = 95.5 [cm-1] --> B_u I
> freq ( 7 - 7) = 101.7 [cm-1] --> B_u I
> freq ( 8 - 8) = 152.3 [cm-1] --> B_u I
> freq ( 9 - 9) = 179.2 [cm-1] --> B_g R
> freq ( 10 - 10) = 182.3 [cm-1] --> B_g R
> freq ( 11 - 11) = 202.4 [cm-1] --> A_g R
> freq ( 12 - 12) = 216.9 [cm-1] --> A_g R
> freq ( 13 - 13) = 361.7 [cm-1] --> A_g R
> freq ( 14 - 14) = 363.2 [cm-1] --> A_g R
> freq ( 15 - 15) = 392.8 [cm-1] --> A_g R
> freq ( 16 - 16) = 396.6 [cm-1] --> A_g R
> freq ( 17 - 17) = 415.3 [cm-1] --> A_u I
> freq ( 18 - 18) = 420.2 [cm-1] --> B_g R
> freq ( 19 - 19) = 420.3 [cm-1] --> A_u I
> freq ( 20 - 20) = 421.2 [cm-1] --> B_g R
> freq ( 21 - 21) = 432.5 [cm-1] --> A_g R
> freq ( 22 - 22) = 448.3 [cm-1] --> A_g R
> freq ( 23 - 23) = 458.1 [cm-1] --> B_u I
> freq ( 24 - 24) = 458.6 [cm-1] --> B_u I
>
> Do you have any suggestions what is the problem?
> Many thanks in advance.
>
> Best regards
> Magda Birowska
> --
>
> *Magdalena Popielska (Birowska), PhD*
>
>
> *Faculty of Physics*
>
>
> *University of Warsaw*
>
> *ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02*
>
> *Phone: 22 55 32902 (Office)*
> *Email: Magdalena.Birowska at fuw.edu.pl <Magdalena.Birowska at fuw.edu.pl>*
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> End of Pw_forum Digest, Vol 119, Issue 26
> *****************************************
>
--
*Magdalena Popielska (Birowska)*
*Faculty of Physics*
*University of Warsaw*
*ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02*
*Phone: 22 55 32902 (Office)*
*Email: Magdalena.Birowska at fuw.edu.pl <Magdalena.Birowska at fuw.edu.pl>*
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