[Pw_forum] symmetry operations in PW
Alexandra: are you by any chance a student/collaborator of Alfonso's? One of the few persons that I know, still able to teach group theory, and the one who taught me long ago, when group theory was not yet considered archeo-physics in our community. Cheers - Stefano On Feb 10, 2009, at 10:19 AM, alexandra.carvalho at epfl.ch wrote: > Dear Gabriele and Manoj, > > In fact I should clarify that I meant that rotations about directed > axes belong > to different classes if the axes are not inverted by symmetry. > (The word 'equivalent' was a poor choice...) > > Alexandra > > Quoting Gabriele Sclauzero : > >> Dear Manoj and Alexandra, >> >> in my limited and maybe naive knowledge of group theory I think >> that >> >> alexandra.carvalho at epfl.ch wrote: >>> Dear Manoj, >>> >>> I do not know about the definitions intrinsic to pwscf, >>> but in group theory directed opperations are not allways equivalent. >> >> >> Rotation of 90 deg about z and about -z are _different_ operations >> (in every >> group to >> which they belong...). Maybe pwscf uses a naive way to call symmetry >> operations, but you >> may call rotation of 90 deg about -z as "rotation of -90 deg about >> z" so >> maybe it's more >> clear (do you know the right hand rule?). >> If the rotation of 90 deg about z is present, also the rotation of >> -90 deg >> about z must be >> present (from the definition of group), as well as the rotation of >> 180 deg >> about z (which >> you can obtain by applying the rotation of 90 twice). This gives >> you a C_4 >> symmetry about >> the z axis (then if you will add more symmetry operations you will >> have >> higher symmetry). >> >>> In this case, the rotations about -z and z will be inequivalent >>> if there is no opperation of the group which reverses the sense of >>> the z >> axis. >> >> I don't understand what do you mean by "equivalent/inequivalent" in >> this >> case... >> >> Hope it helps, >> >> GS >> >>> >>> For example, in the T group there are 8 C3 opperations although >>> there >>> are only four cube diagonals- see Tinkham "Group Theory and Quantum >>> mechanics" 2003 pp 58. >>> >>> Alexandra Carvalho >>> EPFL Lausanne >>> >>> Quoting Manoj Srivastava : >>> >>>> Dear PWSCF users and developers, >>>> I was looking into the code where it calculates symmerty >>>> operations for >>>> the group. Now the symmetry operations are defined as ' 90 deg >>>> rotation - >>>> cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] >>>> I did not understand the point of defining rotation about z and -z >>>> axis. Is this because of some numerical constraint? Also, there are >>>> elements with 'theta' and '-theta' rotation in the same group. I >>>> was just >>>> wondering the reason behind this. Any help will be appreciated. >>>> >>>> Regards, >>>> Manoj Srivastava >>>> Department of Physics >>>> University of Florida >>>> Gainesville, FL, USA. >>>> >>>> ___ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>> >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> -- >> >> >> o o >> | Gabriele Sclauzero, PhD Student | >> | c/o: SISSA & CNR-INFM Democritos, | >> |via Beirut 2-4, 34014 Trieste (Italy) | >> | email: sclauzer at sissa.it | >> | phone: +39 040 3787 511 | >> | skype: gurlonotturno | >> o o >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090210/dfbb3b08/attachment-0001.htm
[Pw_forum] Problems with phonon calculation
Hello, I have a very large system and I must do a phonon calculation. This calculation takes months, so I want to do with only few atoms. But the variable nat_todo seems to not work. When I enable the variable for a little system, it only makes the calculation ph.x to the atoms that I ask, but with my system of interest, no matter if I insert nat_todo, nrapp or maxirr, it continues making 3*n representations. Thanks very much! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090210/3071b678/attachment.htm
[Pw_forum] coordination system for polarizations in matdyn.modes
Hello everyone: Could anyone tell me what the coordination system for the polarizations (epsilon) of vibrating atoms is in the output file matdyn.modes of matdyn.x? Is it Cartesian coordination(I guess so)? or lattice coordination? I'd like to appreciate any help! Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090210/115c4569/attachment.htm
[Pw_forum] something about Pt.pw91-n-van.UPF
0.91804 0.04088 0 0 0 Ti0.08876 0.91814 0.24889 1 1 1 Ti0.23909 0.91804 0.09024 0 0 0 Ti0.36002 0.91806 0.28435 1 1 1 Ti0.73908 0.75138 0.09024 0 0 0 Ti0.86002 0.75140 0.28435 1 1 1 O 0.63518 0.75138 0.0 0 0 0 O 0.77165 0.75137 0.19890 1 1 1 O 0.13518 0.91804 0.0 0 0 0 O 0.27165 0.91804 0.19890 1 1 1 O 0.41852 0.91804 0.04936 0 0 0 O 0.55009 0.91805 0.24981 1 1 1 O 0.91852 0.75138 0.04936 0 0 0 O 0.05009 0.75138 0.24981 1 1 1 O 0.55965 0.75138 0.13112 0 0 0 O 0.70208 0.75139 0.32993 1 1 1 O 0.05965 0.91804 0.13112 0 0 0 O 0.20208 0.91806 0.32993 1 1 1 O 0.77631 0.91804 0.08176 0 0 0 O 0.91188 0.91806 0.29614 1 1 1 O 0.27631 0.75138 0.08176 0 0 0 O 0.41187 0.75139 0.29614 1 1 1 Pt0.58876 0.41814 0.41980 1 1 1 K_POINTS gamma thanks for reading vega -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090210/cdf81aad/attachment-0001.htm
[Pw_forum] symmetry operations in PW
Dear Alexandra, alexandra.carvalho at epfl.ch wrote: > Dear Gabriele and Manoj, > > In fact I should clarify that I meant that rotations about directed axes > belong > to different classes if the axes are not inverted by symmetry. OK, I agree. Anyway when pwscf lists symmetry operations includes all elements of the symmetry group (which may or may not belong to the same class, this is irrelevant at this stage). The important point here is that those two rotations must always appear together, otherwise you will not obtain a group. GS > (The word 'equivalent' was a poor choice...) > > Alexandra > > Quoting Gabriele Sclauzero : > >> Dear Manoj and Alexandra, >> >>in my limited and maybe naive knowledge of group theory I think that >> >> alexandra.carvalho at epfl.ch wrote: >>> Dear Manoj, >>> >>> I do not know about the definitions intrinsic to pwscf, >>> but in group theory directed opperations are not allways equivalent. >> >> Rotation of 90 deg about z and about -z are _different_ operations (in every >> group to >> which they belong...). Maybe pwscf uses a naive way to call symmetry >> operations, but you >> may call rotation of 90 deg about -z as "rotation of -90 deg about z" so >> maybe it's more >> clear (do you know the right hand rule?). >> If the rotation of 90 deg about z is present, also the rotation of -90 deg >> about z must be >> present (from the definition of group), as well as the rotation of 180 deg >> about z (which >> you can obtain by applying the rotation of 90 twice). This gives you a C_4 >> symmetry about >> the z axis (then if you will add more symmetry operations you will have >> higher symmetry). >> >> > In this case, the rotations about -z and z will be inequivalent >>> if there is no opperation of the group which reverses the sense of the z >> axis. >> >> I don't understand what do you mean by "equivalent/inequivalent" in this >> case... >> >> Hope it helps, >> >> GS >> >>> For example, in the T group there are 8 C3 opperations although there >>> are only four cube diagonals- see Tinkham "Group Theory and Quantum >>> mechanics" 2003 pp 58. >>> >>> Alexandra Carvalho >>> EPFL Lausanne >>> >>> Quoting Manoj Srivastava : >>> Dear PWSCF users and developers, I was looking into the code where it calculates symmerty operations for the group. Now the symmetry operations are defined as ' 90 deg rotation - cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] I did not understand the point of defining rotation about z and -z axis. Is this because of some numerical constraint? Also, there are elements with 'theta' and '-theta' rotation in the same group. I was just wondering the reason behind this. Any help will be appreciated. Regards, Manoj Srivastava Department of Physics University of Florida Gainesville, FL, USA. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> -- >> >> >> o o >> | Gabriele Sclauzero, PhD Student | >> | c/o: SISSA & CNR-INFM Democritos, | >> |via Beirut 2-4, 34014 Trieste (Italy) | >> | email: sclauzer at sissa.it | >> | phone: +39 040 3787 511 | >> | skype: gurlonotturno | >> o o >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] symmetry operations in PW
Dear Gabriele and Manoj, In fact I should clarify that I meant that rotations about directed axes belong to different classes if the axes are not inverted by symmetry. (The word 'equivalent' was a poor choice...) Alexandra Quoting Gabriele Sclauzero : > Dear Manoj and Alexandra, > >in my limited and maybe naive knowledge of group theory I think that > > alexandra.carvalho at epfl.ch wrote: > > Dear Manoj, > > > > I do not know about the definitions intrinsic to pwscf, > > but in group theory directed opperations are not allways equivalent. > > > Rotation of 90 deg about z and about -z are _different_ operations (in every > group to > which they belong...). Maybe pwscf uses a naive way to call symmetry > operations, but you > may call rotation of 90 deg about -z as "rotation of -90 deg about z" so > maybe it's more > clear (do you know the right hand rule?). > If the rotation of 90 deg about z is present, also the rotation of -90 deg > about z must be > present (from the definition of group), as well as the rotation of 180 deg > about z (which > you can obtain by applying the rotation of 90 twice). This gives you a C_4 > symmetry about > the z axis (then if you will add more symmetry operations you will have > higher symmetry). > > > In this case, the rotations about -z and z will be inequivalent > > if there is no opperation of the group which reverses the sense of the z > axis. > > I don't understand what do you mean by "equivalent/inequivalent" in this > case... > > Hope it helps, > > GS > > > > > For example, in the T group there are 8 C3 opperations although there > > are only four cube diagonals- see Tinkham "Group Theory and Quantum > > mechanics" 2003 pp 58. > > > > Alexandra Carvalho > > EPFL Lausanne > > > > Quoting Manoj Srivastava : > > > >> Dear PWSCF users and developers, > >> I was looking into the code where it calculates symmerty operations for > >> the group. Now the symmetry operations are defined as ' 90 deg rotation - > >> cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] > >> I did not understand the point of defining rotation about z and -z > >> axis. Is this because of some numerical constraint? Also, there are > >> elements with 'theta' and '-theta' rotation in the same group. I was just > >> wondering the reason behind this. Any help will be appreciated. > >> > >> Regards, > >> Manoj Srivastava > >> Department of Physics > >> University of Florida > >> Gainesville, FL, USA. > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > o o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > |via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] symmetry operations in PW
Dear Alexandra and Gabriele, Thank you for the help. -manoj On Tue, 10 Feb 2009, Gabriele Sclauzero wrote: > Dear Alexandra, > > alexandra.carvalho at epfl.ch wrote: > > Dear Gabriele and Manoj, > > > > In fact I should clarify that I meant that rotations about directed axes > > belong > > to different classes if the axes are not inverted by symmetry. > > OK, I agree. Anyway when pwscf lists symmetry operations includes all > elements of the > symmetry group (which may or may not belong to the same class, this is > irrelevant at this > stage). The important point here is that those two rotations must always > appear together, > otherwise you will not obtain a group. > > GS > > > > (The word 'equivalent' was a poor choice...) > > > > Alexandra > > > > Quoting Gabriele Sclauzero : > > > >> Dear Manoj and Alexandra, > >> > >>in my limited and maybe naive knowledge of group theory I think that > >> > >> alexandra.carvalho at epfl.ch wrote: > >>> Dear Manoj, > >>> > >>> I do not know about the definitions intrinsic to pwscf, > >>> but in group theory directed opperations are not allways equivalent. > >> > >> Rotation of 90 deg about z and about -z are _different_ operations (in > >> every > >> group to > >> which they belong...). Maybe pwscf uses a naive way to call symmetry > >> operations, but you > >> may call rotation of 90 deg about -z as "rotation of -90 deg about z" so > >> maybe it's more > >> clear (do you know the right hand rule?). > >> If the rotation of 90 deg about z is present, also the rotation of -90 deg > >> about z must be > >> present (from the definition of group), as well as the rotation of 180 deg > >> about z (which > >> you can obtain by applying the rotation of 90 twice). This gives you a C_4 > >> symmetry about > >> the z axis (then if you will add more symmetry operations you will have > >> higher symmetry). > >> > >> > In this case, the rotations about -z and z will be inequivalent > >>> if there is no opperation of the group which reverses the sense of the z > >> axis. > >> > >> I don't understand what do you mean by "equivalent/inequivalent" in this > >> case... > >> > >> Hope it helps, > >> > >> GS > >> > >>> For example, in the T group there are 8 C3 opperations although there > >>> are only four cube diagonals- see Tinkham "Group Theory and Quantum > >>> mechanics" 2003 pp 58. > >>> > >>> Alexandra Carvalho > >>> EPFL Lausanne > >>> > >>> Quoting Manoj Srivastava : > >>> > Dear PWSCF users and developers, > I was looking into the code where it calculates symmerty operations for > the group. Now the symmetry operations are defined as ' 90 deg rotation - > cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] > I did not understand the point of defining rotation about z and -z > axis. Is this because of some numerical constraint? Also, there are > elements with 'theta' and '-theta' rotation in the same group. I was just > wondering the reason behind this. Any help will be appreciated. > > Regards, > Manoj Srivastava > Department of Physics > University of Florida > Gainesville, FL, USA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >> -- > >> > >> > >> o o > >> | Gabriele Sclauzero, PhD Student | > >> | c/o: SISSA & CNR-INFM Democritos, | > >> |via Beirut 2-4, 34014 Trieste (Italy) | > >> | email: sclauzer at sissa.it | > >> | phone: +39 040 3787 511 | > >> | skype: gurlonotturno | > >> o o > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > o o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > |via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] symmetry operations in PW
Dear Manoj and Alexandra, in my limited and maybe naive knowledge of group theory I think that alexandra.carvalho at epfl.ch wrote: > Dear Manoj, > > I do not know about the definitions intrinsic to pwscf, > but in group theory directed opperations are not allways equivalent. Rotation of 90 deg about z and about -z are _different_ operations (in every group to which they belong...). Maybe pwscf uses a naive way to call symmetry operations, but you may call rotation of 90 deg about -z as "rotation of -90 deg about z" so maybe it's more clear (do you know the right hand rule?). If the rotation of 90 deg about z is present, also the rotation of -90 deg about z must be present (from the definition of group), as well as the rotation of 180 deg about z (which you can obtain by applying the rotation of 90 twice). This gives you a C_4 symmetry about the z axis (then if you will add more symmetry operations you will have higher symmetry). > In this case, the rotations about -z and z will be inequivalent > if there is no opperation of the group which reverses the sense of the z axis. I don't understand what do you mean by "equivalent/inequivalent" in this case... Hope it helps, GS > > For example, in the T group there are 8 C3 opperations although there > are only four cube diagonals- see Tinkham "Group Theory and Quantum > mechanics" 2003 pp 58. > > Alexandra Carvalho > EPFL Lausanne > > Quoting Manoj Srivastava : > >> Dear PWSCF users and developers, >> I was looking into the code where it calculates symmerty operations for >> the group. Now the symmetry operations are defined as ' 90 deg rotation - >> cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] >> I did not understand the point of defining rotation about z and -z >> axis. Is this because of some numerical constraint? Also, there are >> elements with 'theta' and '-theta' rotation in the same group. I was just >> wondering the reason behind this. Any help will be appreciated. >> >> Regards, >> Manoj Srivastava >> Department of Physics >> University of Florida >> Gainesville, FL, USA. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] symmetry operations in PW
Dear Manoj, I do not know about the definitions intrinsic to pwscf, but in group theory directed opperations are not allways equivalent. In this case, the rotations about -z and z will be inequivalent if there is no opperation of the group which reverses the sense of the z axis. For example, in the T group there are 8 C3 opperations although there are only four cube diagonals- see Tinkham "Group Theory and Quantum mechanics" 2003 pp 58. Alexandra Carvalho EPFL Lausanne Quoting Manoj Srivastava : > Dear PWSCF users and developers, > I was looking into the code where it calculates symmerty operations for > the group. Now the symmetry operations are defined as ' 90 deg rotation - > cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] > I did not understand the point of defining rotation about z and -z > axis. Is this because of some numerical constraint? Also, there are > elements with 'theta' and '-theta' rotation in the same group. I was just > wondering the reason behind this. Any help will be appreciated. > > Regards, > Manoj Srivastava > Department of Physics > University of Florida > Gainesville, FL, USA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] coordination system for polarizations in matdyn.modes
Dear Huang, > the polarizations (epsilon) of vibrating atoms is in the output file This looks somewhat strange. I mean mixed "polarization and epsilon". > Is it Cartesian coordination(I guess so)? If you mean displacements in matdyn.modes, it is, you are right. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Tue, 2/10/09, lfhuang wrote: > From: lfhuang > Subject: [Pw_forum] coordination system for polarizations in matdyn.modes > To: "pw_forum" > Date: Tuesday, February 10, 2009, 8:43 AM > Hello everyone: >Could anyone tell me what the coordination system for > the polarizations (epsilon) of vibrating atoms is in the > output > file matdyn.modes of matdyn.x? Is it Cartesian > coordination(I guess so)? or lattice coordination? > > I'd like to appreciate any help! > > Best Wishes! > > Yours Sincerely > L.F.Huang > -- > == > L.F.Huang(???) lfhuang at theory.issp.ac.cn > == > Add: Research Laboratory for Computational Materials > Sciences, > Instutue of Solid State Physics,the Chinese Academy of > Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-328(office) > Fax: 86-551-5591434 > Web: http://theory.issp.ac.cn (website of our theory > group) > http://www.issp.ac.cn(website of our institute) > == > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] error in pwcond.x calculations
Hi, Gabriele, Thank you for your reply. In your mail: >From: Gabriele Sclauzero >Reply-To: PWSCF Forum >To: ErJun Kan , PWSCF Forum >Subject: Re: [Pw_forum] error in pwcond.x calculations >Date:Mon, 09 Feb 2009 08:59:40 +0100 > > > ErJun Kan wrote: > > Dear all, > > > > I have reduced the size of cell, it still does not work. > > what is the problem? thank you. > > I think that pwcond was not programmed in order to work with ibrav=0. Why > don't you use an > orthorhombic cell type? You should be able to specify atomic positions of your system also > with that ibrav. I will try different ibrav to see the difference. > > > $ > > !and the pwcond.x calculation part: > > > > outdir='./', > > prefixl='gan', > > prefixs = 'gan' > > Another problem could be here: why do you specify the same prefix for both > left lead and > scattering region? Are you sure you understood the meaning of those prefixes? > If not, > please try to read some documentation and if it's still not clear you can ask > to this forum. In my case, I will use the same leads, but with different scattering region. The only ambiguous point is whether the leads can be a semiconductor or insulator? > > > > tran_file='trans.gan1', > > ikind=1, > > iofspin = 2 > > energy0=2.95d0, > > denergy=-0.1d0, > > ewind=3.d0, > > epsproj=1.d-6, > > nz1 =6 > > / > > 1 > > 0.0 0.0 1.0 > >20 > > $$$ > > For electric conductivity calculations, the error signals: > > > > k(1) = ( 0.000 0.000), wk = 1.000 > > > > ngper, shell number = 211 62 > > ngper, n2d = 211 211 > > Application 2036109 exit signals: Killed > > Application 2036109 resources: utime 0, stime 0 > > > > Becasue the number of atoms is small now, I do not think the problem is caused > > by out of memory. > > Sorry, but wouldn't it be nice if you sign your posts and provide affiliation? (since this > is the netiquette of this forum). Thanks! Sorry, I have supplied the informations. Thank you. > > BTW, the name of Paolo is Paolo, not Palo... > > Gabriele > > > > -- > > > o o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > |via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > = Erjun Kan Department of Chemistry, North Carolina State University Raleigh, North Carolina, USA E-mail: erjunkan at mail.ustc.edu.cn or ekan at ncsu.edu =
[Pw_forum] error in pwcond.x calculations
Hi, Alexander,
Thank you!
I want to calculate the conductivity of GaN:Mn film.
In my case, I has used the leads same as the scattering region.
Unfortunately, it does not work.
Bests,
Erjun Kan
=
Erjun Kan
Department of Chemistry, North Carolina State University
Raleigh, North Carolina, USA
E-mail: erjunkan at mail.ustc.edu.cn or
ekan at ncsu.edu
=
In your mail:
>From: Alexander Smogunov
>Reply-To: PWSCF Forum
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] error in pwcond.x calculations
>Date:Mon, 9 Feb 2009 09:21:30 +0100
>
>Dear ErJun Kan
> What kind of system do you study?
> For conductance calculation you should have two semi-infinite
> left and right metallic leads connected by some scattering region
> which should match PERFECTLY to the leads. What are the leads and the
> scattering region in your case?
> Regards,
> Alexander
>
>
> On Saturday 07 February 2009 20:45, ErJun Kan wrote:
> > Dear all,
> >
> > I have reduced the size of cell, it still does not work.
> > what is the problem? thank you.
> > +++
> > +++
> > ! SCF calculation part:
> > # self-consistent calculation
> >
> > calculation='scf'
> > restart_mode='from_scratch',
> > pseudo_dir = './',
> > outdir='./'
> > prefix='gan'
> > /
> >
> > ibrav = 0,
> > nat = 36
> > ntyp= 3,
> > ecutwfc = 15.0,
> > nspin = 2
> > starting_magnetization(1)=0.7
> > occupations='smearing',
> > smearing='gaussian',
> > degauss=0.01
> > /
> >
> > diagonalization='$diago'
> > mixing_mode = 'plain'
> > electron_maxstep = 200
> > conv_thr = 1.0e-8
> > mixing_beta = 0.7
> > /
> > ATOMIC_SPECIES
> > Mn 54.938 Mn.pbe-sp-van.UPF
> > Ga 69.72 Ga.pbe-nsp-van.UPF
> > N 14.00 N.pbe-van_ak.UPF
> > ATOMIC_POSITIONS {angstrom}
> > Mn 1.590000.0 -6.425908496
> > Ga 4.770000.0 -6.425908496
> > Ga 7.950000.0 -6.425908496
> > Ga-0.00.0 -3.671947712
> > Ga 3.180000.0 -3.671947712
> > Ga 6.360000.0 -3.671947712
> > Ga 1.590000.0 -0.917986928
> > Ga 4.770000.0 -0.917986928
> > Ga 7.950000.0 -0.917986928
> > Ga-0.02.59150 -5.507921568
> > Ga 3.180002.59150 -5.507921568
> > Ga 6.360002.59150 -5.507921568
> > Ga 1.590002.59150 -2.753960784
> > Ga 4.770002.59150 -2.753960784
> > Ga 7.950002.59150 -2.753960784
> > Ga-0.02.591500.0
> > Ga 3.180002.591500.0
> > Ga 6.360002.591500.0
> > N -0.04.542899554 -5.507921568
> > N 3.180004.542899554 -5.507921568
> > N 6.360004.542899554 -5.507921568
> > N 1.590004.542899554 -2.753960784
> > N 4.770004.542899554 -2.753960784
> > N 7.950004.542899554 -2.753960784
> > N -0.04.5428995540.0
> > N 3.180004.5428995540.0
> > N 6.360004.5428995540.0
> > N 1.590001.951399554 -6.425908496
> > N 4.770001.951399554 -6.425908496
> > N 7.950001.951399554 -6.425908496
> > N -0.01.951399554 -3.671947712
> > N 3.180001.951399554 -3.671947712
> > N 6.360001.951399554 -3.671947712
> > N 1.590001.951399554 -0.917986928
> > N 4.770001.951399554 -0.917986928
> > N 7.950001.951399554 -0.917986928
> > K_POINTS (automatic)
> > 3 7 3 0 0 0
> > CELL_PARAMETERS { cubic}
> > 18.034 0. 0.
> > 0. 9.7980 0.
> > 0. 0. 15.6181
> > +++
> > +++
> > SCF calculatons show no any problems, and the total energy
> > is well converged.
> >
> > $
> > !and the pwcond.x calculation part:
> >
> > outdir='./',
> > prefixl='gan',
> > prefixs = 'gan'
> > tran_file='trans.gan1',
> > ikind=1,
> > iofspin = 2
> > energy0=2.95d0,
> > denergy=-0.1d0,
> > ewind=3.d0,
> > epsproj=1.d-6,
> > nz1 =6
> > /
> > 1
> > 0.0 0.0 1.0
> >20
> > $$$
> > For electric conductivity calculations, the error signals:
> >
> > k(1) = ( 0.000 0.000), wk = 1.000
> >
> > ngper, shell number = 211 62
> > ngper, n2d = 211 211
> >
