2017-06-27 12:00 GMT+02:00 <[email protected]>: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > 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 <[email protected]> > Subject: [Pw_forum] error in Wyckoff positions > To: [email protected] > 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: [email protected] <[email protected]>* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170626/ > 020adf68/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Mon, 26 Jun 2017 16:49:23 +0200 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] error in Wyckoff positions > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 < > [email protected]> 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: [email protected] <mailto:Magdalena.Birowska@ > fuw.edu.pl> > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170626/ > 5775047c/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Mon, 26 Jun 2017 17:10:31 +0200 > From: Magdalena Birowska <[email protected]> > Subject: [Pw_forum] wrong mode symmetry in phonon calculations > To: [email protected] > 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: [email protected] <[email protected]>* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170626/ > d3a025ff/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > 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: [email protected] <[email protected]>*
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