<div dir="ltr"><br><div class="gmail_extra"><br><div class="gmail_quote">2017-06-27 12:00 GMT+02:00 <span dir="ltr"><<a target="_blank" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span>:<br><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">Send Pw_forum mailing list submissions to<br>
<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a target="_blank" rel="noreferrer" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. error in Wyckoff positions (Magdalena Birowska)<br>
2. Re: error in Wyckoff positions (Giovanni Cantele)<br>
3. wrong mode symmetry in phonon calculations (Magdalena Birowska)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Mon, 26 Jun 2017 16:31:10 +0200<br>
From: Magdalena Birowska <<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a><wbr>><br>
Subject: [Pw_forum] error in Wyckoff positions<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CA%2BH_66G_owSTijmQn18e3J_g1ny4meL04o5JaDiU1hCwPn1urA@mail.gmail.com">CA+H_66G_owSTijmQn18e3J_<wbr>g1ny4meL04o5JaDiU1hCwPn1urA@<wbr>mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE users;<br>
<br>
I am trying to define the positions of atoms by used of the Wyckoff<br>
positions.<br>
Part of my input file concerning the topic is as follows:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
* ibrav = 0 , A = 1, space_group = 64 ,CELL_PARAMETERS {alat}<br>
3.<a value="+48298193909" href="tel:298193909">298193909</a> 0.0000000000 0.0000000000 0.0000000000<br>
10.119663752 0.0000000000 0.0000000000 0.0000000000<br>
4.120911577ATOMIC_SPECIESP 30.97 P.pz-hgh.UPFATOMIC_POSITIONS<br>
{crystal_sg} P 8f 0.000000 0.101300 0.078900*<br>
<br>
According to the manual when atomic positions are of the type crystal_sg<br>
have the form "C 48n x y z ",<br>
therefore I do not really understand the error mesage:<br>
Error in routine read_cards (2):<br>
wrong number of columns in ATOMIC_POSITIONS<br>
<br>
Could anybody help me?<br>
Magda Birowska<br>
--<br>
<br>
*Magdalena Popielska (Birowska)*<br>
<br>
<br>
*Faculty of Physics*<br>
<br>
<br>
*University of Warsaw*<br>
<br>
*ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02*<br>
<br>
*Phone: 22 55 32902 (Office)*<br>
*Email: <a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a> <<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a><wbr>>*<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a target="_blank" rel="noreferrer" href="http://pwscf.org/pipermail/pw_forum/attachments/20170626/020adf68/attachment-0001.html">http://pwscf.org/pipermail/pw_<wbr>forum/attachments/20170626/<wbr>020adf68/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 26 Jun 2017 16:49:23 +0200<br>
From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
Subject: Re: [Pw_forum] error in Wyckoff positions<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:24E1AD56-D7BA-49F4-996E-5BE8C3279B6F@spin.cnr.it">24E1AD56-D7BA-49F4-996E-<wbr>5BE8C3279B6F@spin.cnr.it</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
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) :<br>
ELSEIF (TRIM(wp)=='8f') THEN<br>
tau(1)=0.0_DP<br>
tau(2)=inp(1)<br>
tau(3)=inp(2)<br>
<br>
so if you remove the ?0? (1st coordinate) it should work. This is specified in Doc/INPUT_PW.txt:<br>
<br>
When atomic positions are of type crystal_sg coordinates can be given<br>
in the following four forms (Wyckoff positions):<br>
C 1a<br>
C 8g x<br>
C 24m x y<br>
C 48n x y z<br>
The first form must be used when the Wyckoff letter determines uniquely<br>
all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3<br>
coordinates respectively are needed.<br>
<br>
The forms:<br>
C 8g x x x<br>
C 24m x x y<br>
are not allowed, but<br>
C x x x<br>
C x x y<br>
C x y z<br>
are correct.<br>
<br>
<br>
<br>
Giovanni<br>
<br></blockquote><div>Thank you very much for the quick answer.<br></div><div>Unofortunatly I did it before (removed the "0" coordinate), and I simply got the same error message:<br> Error in routine read_cards (2):<br> wrong number of columns in ATOMIC_POSITIONS<br></div><div>Just to add that I use the latest version of the Quantum Espresso 6.1.<br></div><div>Best regards<br></div><div>Magda<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex" class="gmail_quote">
<br>
> On 26 Jun 2017, at 16:31, Magdalena Birowska <<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a><wbr>> wrote:<br>
><br>
> Dear QE users;<br>
><br>
> I am trying to define the positions of atoms by used of the Wyckoff positions.<br>
> Part of my input file concerning the topic is as follows:<br>
><br>
> ibrav = 0 ,<br>
> A = 1,<br>
> space_group = 64 ,<br>
> CELL_PARAMETERS {alat}<br>
> 3.<a value="+48298193909" href="tel:298193909">298193909</a> 0.0000000000 0.0000000000<br>
> 0.0000000000 10.119663752 0.0000000000<br>
> 0.0000000000 0.0000000000 4.120911577<br>
> ATOMIC_SPECIES<br>
> P 30.97 P.pz-hgh.UPF<br>
> ATOMIC_POSITIONS {crystal_sg}<br>
> P 8f 0.000000 0.101300 0.078900<br>
><br>
> According to the manual when atomic positions are of the type crystal_sg have the form "C 48n x y z ",<br>
> therefore I do not really understand the error mesage:<br>
> Error in routine read_cards (2):<br>
> wrong number of columns in ATOMIC_POSITIONS<br>
><br>
> Could anybody help me?<br>
> Magda Birowska<br>
> --<br>
> Magdalena Popielska (Birowska)<br>
><br>
> Faculty of Physics<br>
> University of Warsaw<br>
><br>
> ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02<br>
> Phone: 22 55 32902 (Office)<br>
> Email: <a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a> <mailto:<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@<wbr>fuw.edu.pl</a>><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a target="_blank" rel="noreferrer" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: <a value="+39081676910" href="tel:%2B39%20081%20676910">+39 081 676910</a><br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a target="_blank" rel="noreferrer" href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>
Web page: <a target="_blank" rel="noreferrer" href="http://people.fisica.unina.it/%7Ecantele">http://people.fisica.unina.it/<wbr>~cantele</a><br>
<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a target="_blank" rel="noreferrer" href="http://pwscf.org/pipermail/pw_forum/attachments/20170626/5775047c/attachment-0001.html">http://pwscf.org/pipermail/pw_<wbr>forum/attachments/20170626/<wbr>5775047c/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 26 Jun 2017 17:10:31 +0200<br>
From: Magdalena Birowska <<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a><wbr>><br>
Subject: [Pw_forum] wrong mode symmetry in phonon calculations<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CA%2BH_66FiMcKoSN54x4PXD_yh7jjB-X7Kou9-xsV5-4FqHRA6Ew@mail.gmail.com">CA+H_66FiMcKoSN54x4PXD_<wbr>yh7jjB-X7Kou9-xsV5-4FqHRA6Ew@<wbr>mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all;<br>
<br>
I am trying to do phonon calculations for the bulk BP (crystal cell<br>
contains 8 atoms)<br>
space group Cmce (No. 64), point group D_2h.<br>
>From the symmetry consideration there should be 12 irreducible<br>
representations.<br>
<br>
Below I include part of my scf input:<br>
&SYSTEM<br>
ibrav = 0 ,<br>
A = 1 ,<br>
CELL_PARAMETERS {alat}<br>
3.2982000000 0.0000000000 0.0000000000<br>
0.0000000000 10.1197000000 0.0000000000<br>
0.0000000000 0.0000000000 4.1209000000<br>
ATOMIC_SPECIES<br>
P 30.97 P.pz-hgh.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
P -0.000000000 0.106448467 0.071443342<br>
P 0.500000000 0.893551533 0.571443372<br>
P -0.000000000 0.893551533 0.928556658<br>
P 0.500000000 0.106448467 0.428556628<br>
P 0.500000000 0.606447305 0.071444660<br>
P 0.000000000 0.393552695 0.571444694<br>
P 0.500000000 0.393552695 0.928555340<br>
P 0.000000000 0.606447305 0.428555306<br>
K_POINTS automatic<br>
15 5 12 0 0 0<br>
<br>
Unfortunatly, the code sees different symmetry modes C_2h with 24<br>
irreducible representations, instead of D_2h.<br>
I checked that QE during the structure relaxation does not break the<br>
symmetry of the crystal<br>
- both input and output structure have the same proper symmetry (No. 64)<br>
(I checked it by used of the Bilbao crystallographic server<br>
<a target="_blank" rel="noreferrer" href="http://www.cryst.ehu.es/">http://www.cryst.ehu.es/</a>).<br>
Thus, the phonon code should read the proper one as well.<br>
<br>
Below I include part of my phonon output:<br>
Mode symmetry, C_2h (2/m) point group:<br>
<br>
freq ( 1 - 1) = -5.4 [cm-1] --> B_u I<br>
freq ( 2 - 2) = -3.2 [cm-1] --> B_u I<br>
freq ( 3 - 3) = 8.5 [cm-1] --> A_u I<br>
freq ( 4 - 4) = 40.5 [cm-1] --> B_u I<br>
freq ( 5 - 5) = 52.0 [cm-1] --> A_u I<br>
freq ( 6 - 6) = 95.5 [cm-1] --> B_u I<br>
freq ( 7 - 7) = 101.7 [cm-1] --> B_u I<br>
freq ( 8 - 8) = 152.3 [cm-1] --> B_u I<br>
freq ( 9 - 9) = 179.2 [cm-1] --> B_g R<br>
freq ( 10 - 10) = 182.3 [cm-1] --> B_g R<br>
freq ( 11 - 11) = 202.4 [cm-1] --> A_g R<br>
freq ( 12 - 12) = 216.9 [cm-1] --> A_g R<br>
freq ( 13 - 13) = 361.7 [cm-1] --> A_g R<br>
freq ( 14 - 14) = 363.2 [cm-1] --> A_g R<br>
freq ( 15 - 15) = 392.8 [cm-1] --> A_g R<br>
freq ( 16 - 16) = 396.6 [cm-1] --> A_g R<br>
freq ( 17 - 17) = 415.3 [cm-1] --> A_u I<br>
freq ( 18 - 18) = 420.2 [cm-1] --> B_g R<br>
freq ( 19 - 19) = 420.3 [cm-1] --> A_u I<br>
freq ( 20 - 20) = 421.2 [cm-1] --> B_g R<br>
freq ( 21 - 21) = 432.5 [cm-1] --> A_g R<br>
freq ( 22 - 22) = 448.3 [cm-1] --> A_g R<br>
freq ( 23 - 23) = 458.1 [cm-1] --> B_u I<br>
freq ( 24 - 24) = 458.6 [cm-1] --> B_u I<br>
<br>
Do you have any suggestions what is the problem?<br>
Many thanks in advance.<br>
<br>
Best regards<br>
Magda Birowska<br>
--<br>
<br>
*Magdalena Popielska (Birowska), PhD*<br>
<br>
<br>
*Faculty of Physics*<br>
<br>
<br>
*University of Warsaw*<br>
<br>
*ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02*<br>
<br>
*Phone: 22 55 32902 (Office)*<br>
*Email: <a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a> <<a href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a><wbr>>*<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a target="_blank" rel="noreferrer" href="http://pwscf.org/pipermail/pw_forum/attachments/20170626/d3a025ff/attachment-0001.html">http://pwscf.org/pipermail/pw_<wbr>forum/attachments/20170626/<wbr>d3a025ff/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a target="_blank" rel="noreferrer" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
<br>
End of Pw_forum Digest, Vol 119, Issue 26<br>
******************************<wbr>***********<br>
</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><div><i>Magdalena Popielska (Birowska)<br></i></div><i><br></i></div><i>Faculty of Physics<br></i></div><i>University of Warsaw<br><br></i></div><i>ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02<br></i></div><div><i>Phone: 22 55 32902 (Office)<br></i></div><i>Email: <a target="_blank" href="mailto:Magdalena.Birowska@fuw.edu.pl">Magdalena.Birowska@fuw.edu.pl</a></i><br></div></div></div></div></div></div></div></div>
</div></div>