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<div class="gmail_quote">On Thu, Feb 4, 2010 at 4:18 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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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. Re: Kponts generation from kpoint.x (<a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a>)<br>
2. Re: Kponts generation from kpoint.x (Paolo Giannozzi)<br> 3. Re: Kponts generation from kpoint.x (Gabriele Sclauzero)<br> 4. Re: how to conver to unit of eV/atom in supercell?<br> (Gabriele Sclauzero)<br> 5. Re: Kponts generation from kpoint.x (Vo, Trinh (388C))<br>
<br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Wed, 3 Feb 2010 22:49:01 -0800 (PST)<br>From: <a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a><br>Subject: Re: [Pw_forum] Kponts generation from kpoint.x<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a href="mailto:49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu">49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu</a>><br>
Content-Type: text/plain;charset=iso-8859-1<br><br>Dear PWSCF Users,<br><br>I also checked prevoius discussions in PWSCF forum. pw.x also takes into<br>consideration of the crystal symmetry, while kpoint.x uses lattice<br>
symmetry. (My studied system is body-cntered tetragonal cell). It seems<br>that I could not use the kpoints list given by kpoint.x. If I would like<br>to obtain a whole list of kpoints (consistent with those generated by<br>
pw.x), how could I do so?<br><br>Thank you,<br><br>Trinh<br><br>> Dear Pwscf,<br>><br>> I run a nscf calculation with k-point grid of 12x12x12 (automatic). From<br>> the output of pw.x, I saw 163 kpoints were generated and computed. Since<br>
> I would like to get the whole 3D-band structure, I run kpoint.x to get<br>> other kpoints. A number of kpoints generated by pw.x (for the nscf<br>> calcultion) could be found te coincide with those generated by kpoint.x.<br>
> However, there many kpoints generated by pw.x could not found in the<br>> output of kpoint.x. I am not sure about the reason why there is the<br>> difference here: Is it due to reverse symmetry or something else? I<br>
> appreciate very much if you could tell me why.<br>><br>> Best,<br>><br>> Trinh Vo<br>><br>> JPL/CalTech<br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br><br><br>
<br><br>------------------------------<br><br>Message: 2<br>Date: Thu, 4 Feb 2010 08:48:38 +0100<br>From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] Kponts generation from kpoint.x<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:680AB988-245A-47ED-8517-BD239D213990@democritos.it">680AB988-245A-47ED-8517-BD239D213990@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br><br><br>On Feb 4, 2010, at 7:49 , <a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a> wrote:<br><br>> If I would like to obtain a whole list of kpoints (consistent with<br>
> those<br>> generated by pw.x), how could I do so?<br><br>what do you mean by "a whole list of k-points"? one that covers the<br>entire<br>BZ ? there is an option in kpoints.x . You can also use option "nosym"<br>
in pw.x.<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br><br>------------------------------<br>
<br>Message: 3<br>Date: Thu, 04 Feb 2010 09:02:45 +0100<br>From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] Kponts generation from kpoint.x<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4B6A7F25.4010806@sissa.it">4B6A7F25.4010806@sissa.it</a>><br>Content-Type: text/plain; charset=us-ascii; format=flowed<br><br><br><br><a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a> wrote:<br>
> Dear PWSCF Users,<br>><br>> I also checked prevoius discussions in PWSCF forum. pw.x also takes into<br>> consideration of the crystal symmetry, while kpoint.x uses lattice<br>> symmetry. (My studied system is body-cntered tetragonal cell). It seems<br>
> that I could not use the kpoints list given by kpoint.x. If I would like<br><br>You got the point!<br><br>> to obtain a whole list of kpoints (consistent with those generated by<br>> pw.x), how could I do so?<br>
<br>I'm not sure that your request is totally clear to me. If you want the full list of<br>k-points, without any symmetry reduction, you can use kpoints.x: it has an option which<br>prints on output the full list, together with an index which tells you if there is in the<br>
list another k-point which is equivalent by symmetry.<br>I think you could even generate the mesh "by hand" in crystal coordinates: it is a<br>regularly spaced grid in a three dimensional cube, possibly shifted from the origin.<br>
Give a look inside PW/kpoint_grid.f90:<br><br> do i=1,nk1<br> do j=1,nk2<br> do k=1,nk3<br> ! this is nothing but consecutive ordering<br> n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1<br> ! xkg are the components of the complete grid in crystal axis<br>
xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1<br> xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2<br> xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3<br> end do<br> end do<br> end do<br><br>However maybe there is no need to do this if you simply want to run a nscf calculation on<br>
a full 3D grid of k-point; try with<br><br>nosym=.TRUE.<br>noinv=.TRUE.<br><br>It should disable any symmetry reduction in the generation of the k-point list (but also<br>symmetrization of charge).<br><br><br><br>HTH<br><br>
GS<br><br><br><br>><br>> Thank you,<br>><br>> Trinh<br>><br>>> Dear Pwscf,<br>>><br>>> I run a nscf calculation with k-point grid of 12x12x12 (automatic). From<br>>> the output of pw.x, I saw 163 kpoints were generated and computed. Since<br>
>> I would like to get the whole 3D-band structure, I run kpoint.x to get<br>>> other kpoints. A number of kpoints generated by pw.x (for the nscf<br>>> calcultion) could be found te coincide with those generated by kpoint.x.<br>
>> However, there many kpoints generated by pw.x could not found in the<br>>> output of kpoint.x. I am not sure about the reason why there is the<br>>> difference here: Is it due to reverse symmetry or something else? I<br>
>> appreciate very much if you could tell me why.<br>>><br>>> Best,<br>>><br>>> Trinh Vo<br>>><br>>> JPL/CalTech<br>>><br>>><br>>><br>>> _______________________________________________<br>
>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br><br>--<br><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
<br><br>------------------------------<br><br>Message: 4<br>Date: Thu, 04 Feb 2010 09:08:41 +0100<br>From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] how to conver to unit of eV/atom in supercell?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:4B6A8089.9080009@sissa.it">4B6A8089.9080009@sissa.it</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br><br><br>Wong Kelvin wrote:<br>> Dear all<br>><br>> when i calculate a single atomc Cu primitive cell, the energy is ~ -87<br><br>What are you trying to compute? An isolated atom or a bulk phase? In any case, if you are<br>
using pseudopotentials the total energy has not any physical meaning by itself. What is<br>physically relevant are energy differences.<br><br>> Ry. How to convert it to the eV/atom which normally is around -3.7 eV?<br>
<br>Where did you get this value of -3.7 and what does it actually refer to? I mean, to which<br>physical quantity?<br><br><br>GS<br>> Thanks<br>> Wong<br>><br>><br>o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br><br></blockquote>
<div>Dear Gabriele </div>
<div>Thanks for reply!</div>
<div> </div>
<div>I am trying to calculate the grain and twin boundary energies in metals. I partially understand that absolute energy in pseudopotential calculation does not provide meaningful interpretation. </div>
<div>The reported energies in literature for copper with PP calculations use to be around -3.7 eV/atom. Is there anything significant abt this figure? and i do not understand how to get it. simple by diving the total energy calculated by number of atom in supercell? if it is so, the value (~3.7) is way too small as compare to the 87 Ry for one copper atom primitive cell.</div>
<div> </div>
<div>regards</div>
<div>Kelvin </div>
<div> </div>
<div> </div>
<div> </div>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">------------------------------<br><br>Message: 5<br>Date: Thu, 4 Feb 2010 00:11:43 -0800<br>From: "Vo, Trinh (388C)" <<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>><br>
Subject: Re: [Pw_forum] Kponts generation from kpoint.x<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:C78FC13F.128B%25Trinh.Vo@jpl.nasa.gov">C78FC13F.128B%Trinh.Vo@jpl.nasa.gov</a>><br>
Content-Type: text/plain; charset="us-ascii"<br><br>Hi Paol and Gabriele,<br><br>Thank you very much for reply.<br><br>Yes, I need kpoints for entire BZ. Yes, I used that option (kpoint.x) to<br>print out all kpoints. I then found that a number of kpoints from pw.x did<br>
not in the list of kpoints generated by kpoint.x, so I was confused. I have<br>just made further checks, I saw that they are actually equivalent within a<br>reciprocal vector. Thus it is fine now. :-).<br><br>Thank you<br>
<br><br>On 2/4/10 12:02 AM, "Gabriele Sclauzero" <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>> wrote:<br><br>><br>><br>> <a href="mailto:vtmtrinh@caltech.edu">vtmtrinh@caltech.edu</a> wrote:<br>
>> Dear PWSCF Users,<br>>><br>>> I also checked prevoius discussions in PWSCF forum. pw.x also takes into<br>>> consideration of the crystal symmetry, while kpoint.x uses lattice<br>>> symmetry. (My studied system is body-cntered tetragonal cell). It seems<br>
>> that I could not use the kpoints list given by kpoint.x. If I would like<br>><br>> You got the point!<br>><br>>> to obtain a whole list of kpoints (consistent with those generated by<br>>> pw.x), how could I do so?<br>
><br>> I'm not sure that your request is totally clear to me. If you want the full<br>> list of<br>> k-points, without any symmetry reduction, you can use kpoints.x: it has an<br>> option which<br>> prints on output the full list, together with an index which tells you if<br>
> there is in the<br>> list another k-point which is equivalent by symmetry.<br>> I think you could even generate the mesh "by hand" in crystal coordinates: it<br>> is a<br>> regularly spaced grid in a three dimensional cube, possibly shifted from the<br>
> origin.<br>> Give a look inside PW/kpoint_grid.f90:<br>><br>> do i=1,nk1<br>> do j=1,nk2<br>> do k=1,nk3<br>> ! this is nothing but consecutive ordering<br>> n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1<br>
> ! xkg are the components of the complete grid in crystal axis<br>> xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1<br>> xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2<br>> xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3<br>
> end do<br>> end do<br>> end do<br>><br>> However maybe there is no need to do this if you simply want to run a nscf<br>> calculation on<br>> a full 3D grid of k-point; try with<br>
><br>> nosym=.TRUE.<br>> noinv=.TRUE.<br>><br>> It should disable any symmetry reduction in the generation of the k-point list<br>> (but also<br>> symmetrization of charge).<br>><br>><br>><br>
> HTH<br>><br>> GS<br>><br>><br>><br>>><br>>> Thank you,<br>>><br>>> Trinh<br>>><br>>>> Dear Pwscf,<br>>>><br>>>> I run a nscf calculation with k-point grid of 12x12x12 (automatic). From<br>
>>> the output of pw.x, I saw 163 kpoints were generated and computed. Since<br>>>> I would like to get the whole 3D-band structure, I run kpoint.x to get<br>>>> other kpoints. A number of kpoints generated by pw.x (for the nscf<br>
>>> calcultion) could be found te coincide with those generated by kpoint.x.<br>>>> However, there many kpoints generated by pw.x could not found in the<br>>>> output of kpoint.x. I am not sure about the reason why there is the<br>
>>> difference here: Is it due to reverse symmetry or something else? I<br>>>> appreciate very much if you could tell me why.<br>>>><br>>>> Best,<br>>>><br>>>> Trinh Vo<br>
>>><br>>>> JPL/CalTech<br>>>><br>>>><br>>>><br>>>> _______________________________________________<br>>>> Pw_forum mailing list<br>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>>>><br>>><br>>><br>>> _______________________________________________<br>
>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br><br><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br><br>End of Pw_forum Digest, Vol 32, Issue 7<br>***************************************<br></blockquote></div><br>