[Pw_forum] vc-relax cell parameters are not changing
Brendan Smith
mrbsmith58 at gmail.com
Sat Jun 24 06:28:27 CEST 2017
Hi, all,
Thank you very much for your prompt responses I greatly appreciate it. I am confused on how exactly I should alter the code I attached. Should I change the celldm() card? Should I change (last) to angstroms? I appreciate all guidance you can give.
Best,
Brendan
> On Jun 23, 2017, at 6:00 AM, pw_forum-request at pwscf.org wrote:
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> Today's Topics:
>
> 1. Re: how to choose ecutwfc (Giovanni Cantele)
> 2. why la2f is not listed in input_pw.html? (balabi)
> 3. Time dependent execution time using 32 core on single node
> (Edoardo Mosconi)
> 4. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Paolo Giannozzi)
> 5. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Isaiah Moses)
> 6. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Isaiah Moses)
> 7. Re: dielectric constant dependence on frequency (Andrey Chibisov)
> 8. Re: why la2f is not listed in input_pw.html? (Paolo Giannozzi)
> 9. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Isaiah Moses)
> 10. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Paolo Giannozzi)
> 11. Re: q-point for Negative Bravais Lattice (-12) for lambda.x
> execution (Isaiah Moses)
> 12. vc-relax cell parameters are not changing (Brendan Smith)
> 13. Re: why la2f is not listed in input_pw.html? (balabi)
> 14. Re: vc-relax cell parameters are not changing
> (Stefano de Gironcoli)
> 15. Re: vc-relax cell parameters are not changing (Paolo Giannozzi)
> 16. Re: vc-relax cell parameters are not changing (Isaiah Moses)
> 17. Re: vc-relax cell parameters are not changing
> (stefano de gironcoli)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 22 Jun 2017 12:38:39 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] how to choose ecutwfc
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <2E8648E2-AA2C-489D-89C2-C81DF9597080 at spin.cnr.it>
> Content-Type: text/plain; charset="us-ascii"
>
> Please provide your name and affiliation in next messages.
>
> The topic has been dealt with many times in the forum, see e.g.
> http://qe-forge.org/pipermail/pw_forum/2009-November/089545.html <http://qe-forge.org/pipermail/pw_forum/2009-November/089545.html>
> and many slides/tutorials available on the web.
>
> By the way, the choice of ecutwfc depends on the pseudopotentials you use, not on the particular system size
>
> giovanni
>
>> On 20 Jun 2017, at 16:04, ali mehdizadeh <ali.mehdizadeh.physics1992 at gmail.com> wrote:
>>
>> ---------- Forwarded message ----------
>> From: "ali mehdizadeh" <ali.mehdizadeh.physics1992 at gmail.com <mailto:ali.mehdizadeh.physics1992 at gmail.com>>
>> Date: Jun 11, 2017 1:48 PM
>> Subject: how to choose ecutwfc
>> To: <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>> Cc:
>>
>> hello
>> ecutwfc are dependent to the particle size for example the difference between quantum dots 3 nm and bulk or ecutwfc just dependent to pseudopotentials .
>> thanks
>> _______________________________________________
>> 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: 2
> Date: Thu, 22 Jun 2017 19:36:17 +0800
> From: balabi <balabi at qq.com>
> Subject: [Pw_forum] why la2f is not listed in input_pw.html?
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID: <C5BAAF80-2B10-4670-ACD1-0546F98C6563 at qq.com>
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> ------------------------------
>
> Message: 3
> Date: Thu, 22 Jun 2017 13:47:49 +0200
> From: Edoardo Mosconi <edoblasco at gmail.com>
> Subject: [Pw_forum] Time dependent execution time using 32 core on
> single node
> To: pw_forum at pwscf.org
> Message-ID:
> <CALMD08ecPLW-tgqZDfAKSUwQDeGWMCNRE8NCbPDojKXge8RDTA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE developers,
>
> I have a problem running pw.x. The following architecture is our new
> machines in Perugia and we are testing QE on it. This is the first time I?m
> using this 32 cores Xeon processors.
>
> I tested 6.0 and 6.1 version obtaining the same problem.
>
> Machine: 2 x Intel(R) Xeon(R) CPU E5-2683 v4 @ 2.10GHz with 256Gb of RAM
> with 16 proc. For a total of 32 proc per node.
>
> Scientific Linux release 6.9 (Carbon)
>
> Compiler: Intel 14.0.2 with MKL
>
> MPI = mvapich2/1.9 or 2.1
>
> SCALAPACK= scalapack/2.0.2 or intel
>
> OFED 318.
>
>
> Running the same input file more than 20 times using 32 proc on a single
> node, I obtained a inconsistency with execution time:
>
> The same behavior is found with different inputs: large system (1600
> electrons), small systems (100 electrons), single water molecules,
> perovskite, isoloted molecules?
>
> I tried several systems, different input file, linking different library,
> and also several possible combination for compiling. But sometimes the same
> calculation takes 3, 4 or 5 times more.
>
> So the problem does not depend to the system and input file.
>
> By performing the same calculation using 16 or 8 or 4 or 1 proc on the same
> machine, I have a perfect consistency. Only using 32 cores on the same node
> gives the problem sometimes.
>
> This is found only while using no qe parallelizations. For example, for
> gamma point calculation using -npool 1 on a single node:
>
> mpirun_rsh -rsh -np 32 -hostfile ./HOST pw.x -i <input.file>
>
>
> grep "electrons :" scatter_*
>
> scatter_01: electrons : 81.41s CPU 83.85s WALL ( 1 calls)
>
> scatter_02: electrons : 81.01s CPU 83.35s WALL ( 1 calls)
>
> scatter_03: electrons : 81.05s CPU 83.50s WALL ( 1 calls)
>
> scatter_04: electrons : 81.00s CPU 83.45s WALL ( 1 calls)
>
> scatter_05: electrons : 81.00s CPU 83.36s WALL ( 1 calls)
>
> scatter_06: electrons : 80.85s CPU 83.22s WALL ( 1 calls)
>
> scatter_07: electrons : 80.60s CPU 82.95s WALL ( 1 calls)
>
> scatter_08: electrons : 81.05s CPU 83.65s WALL ( 1 calls)
>
> scatter_09: electrons : *134.38*s CPU 136.73s WALL ( 1 calls)
>
> scatter_10: electrons : 82.78s CPU 85.22s WALL ( 1 calls)
>
> scatter_11: electrons : 80.45s CPU 82.79s WALL ( 1 calls)
>
> scatter_12: electrons : 82.62s CPU 85.09s WALL ( 1 calls)
>
> scatter_13: electrons : 81.52s CPU 84.06s WALL ( 1 calls)
>
> scatter_14: electrons : *360.48*s CPU 491.89s WALL ( 1 calls)
>
>
> I also try to run the same input with a QE compiled only with the internal
> library: It seems to have the same problem with a lower difference, but the
> calculation time is very sloow (more than 10 times):
>
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2799.tccw.mpd: electrons :
> 800.04s CPU 802.52s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2800.tccw.mpd: electrons :
> 1223.21s CPU 1298.01s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2801.tccw.mpd: electrons :
> 822.31s CPU 825.85s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2802.tccw.mpd: electrons :
> 794.77s CPU 797.40s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2966.tccw.mpd: electrons :
> 824.84s CPU 827.58s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2967.tccw.mpd: electrons :
> 818.59s CPU 821.14s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2968.tccw.mpd: electrons :
> 797.59s CPU 800.17s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2974.tccw.mpd: electrons :
> 798.30s CPU 800.69s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2975.tccw.mpd: electrons :
> 827.15s CPU 829.68s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2983.tccw.mpd: electrons :
> 1049.27s CPU 1140.57s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2984.tccw.mpd: electrons :
> 895.84s CPU 899.82s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2985.tccw.mpd: electrons :
> 799.89s CPU 802.22s WALL ( 1 calls)
> PbI.ROT-DYN.2x2.383_I_ap.scf.out_ace_2986.tccw.mpd: electrons :
> 796.46s CPU 799.25s WALL ( 1 calls)
>
> When I have kpoints and I?m using -npool 1 the problem remains.
>
> I can solve the problem using -npool parallelization when is possible (when
> I have kpoints):
>
> When I have kpoints and I?m using -npool 2 or more, the calculation time is
> consistent (40 runs gives the same execution time).
>
>
> So the problem appears when I?m planning to calculate medium or big systems
> at gamma point.
>
>
> This sounds like something ?time dependent? when using 32 procs with -npool
> 1 in qe parallelization. I tried -nt parallelization but It doesn't help.
>
>
> I used for many years QE in our old cluster with 2 x Intel(R) Xeon(R) CPU
> E5-2670 0 @ 2.60GHz (2 x 8 core machine, intel compiler 11, mkl and
> scalapack intel) and I never found this problem. Maybe seems related only
> when going to 32 proc per node.
>
>
> Have you got suggestions to fix this problem?
>
>
> Thank you in advance,
>
>
> Edoardo Mosconi
>
> CNR-ISTM Perugia. Via Elce di Sotto, 8. 06123 Perugia (Italy)
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> ------------------------------
>
> Message: 4
> Date: Thu, 22 Jun 2017 14:18:41 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCuDRUVHX6J89o1z8EPdmrbUXmxUB2D8BLqsaOZyb3TnYw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com> wrote:
>>
>> I don't have experience in fortran coding.
>
> it's time to get some.
>
> Anyway: the attached version should work for any allowed value of
> ibrav (no warranty)
>
> Paolo
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> -------------- next part --------------
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> ------------------------------
>
> Message: 5
> Date: Thu, 22 Jun 2017 14:16:13 +0100
> From: Isaiah Moses <imoses87 at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CACtZ-yg2w-EThA69VEp5=hgkXKN9uVsroBB845D9zbKXyioUWw at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Great!
> Thanks a lot Paolo.
> I really appreciate your kind gesture.
> Isaiah
>
>> On 6/22/17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>
>>> I don't have experience in fortran coding.
>>
>> it's time to get some.
>>
>> Anyway: the attached version should work for any allowed value of
>> ibrav (no warranty)
>>
>> Paolo
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
>
> ------------------------------
>
> Message: 6
> Date: Thu, 22 Jun 2017 14:50:18 +0100
> From: Isaiah Moses <imoses87 at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CACtZ-yizx3XnPRAuOHufhferoFPCB7P9Se275pTmwPRNPQDE0g at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Thanks once again Paolo,
> But unfortunately, it didn't work for the negative ibrav,
>
> I appreciate your assistance.
> Isaiah
>
>> On 6/22/17, Isaiah Moses <imoses87 at gmail.com> wrote:
>> Great!
>> Thanks a lot Paolo.
>> I really appreciate your kind gesture.
>> Isaiah
>>
>>> On 6/22/17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com>
>>> wrote:
>>>
>>>> I don't have experience in fortran coding.
>>>
>>> it's time to get some.
>>>
>>> Anyway: the attached version should work for any allowed value of
>>> ibrav (no warranty)
>>>
>>> Paolo
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
>
> ------------------------------
>
> Message: 7
> Date: Fri, 23 Jun 2017 00:17:00 +1000
> From: Andrey Chibisov <andreichibisov at yandex.ru>
> Subject: Re: [Pw_forum] dielectric constant dependence on frequency
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4469611498141020 at web4o.yandex.ru>
> Content-Type: text/plain; charset=utf-8
>
> Dear Colleagues.
> I want to calculate the dielectric constant dependence on the frequency using a Phonon code.
> However, in the examples there is only an example for calculating the dynamic polarizability of methane molecules
> as a function of frequency. Can I make a calculation for the dielectric constant?
> By default, I get a constant value that is more like a high-frequency value, rather than a low-frequency one.
>
> 20.06.2017, 02:53, "Andrey Chibisov" <andreichibisov at yandex.ru>:
>> I study the Phonon code. Can I get the dielectric constant dependence on frequency?
>>
>> --
>> Best regards,
>> Andrey Chibisov. Ph.D.
>> Numerical method of mathematical physics Laboratory,
>> Computational Center, Russian Academy of Sciences.
>> Khabarovsk, Russia
>> Web page:?https://www.researchgate.net/profile/A_Chibisov
>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Best regards,
> Andrey Chibisov. Ph.D.
> Numerical method of mathematical physics Laboratory,
> Computational Center, Russian Academy of Sciences.
> Khabarovsk, Russia
> Web page:?https://www.researchgate.net/profile/A_Chibisov
> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>
>
> ------------------------------
>
> Message: 8
> Date: Thu, 22 Jun 2017 16:23:03 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] why la2f is not listed in input_pw.html?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCtcpSHWRO=zSrNrCLSz4errE3wFkBm0b=jJw=gZbLc=9A at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> It's not listed because I think that it shouldn't exist (anybody who
> thinks it should is invited to write the documentation) and would like
> to see it disappear. In a well-organized code, one would perform a
> non-scf calculation with a dense k-point grid as usual; then the
> phonon code should take care of reading the electron eigenvalues only
> from the output data file of the dense-grid calculation. There is no
> need to have a specific option and a specific file just for that.
>
> Paolo
>
>> On Thu, Jun 22, 2017 at 1:36 PM, balabi <balabi at qq.com> wrote:
>> Dear developers,
>> According to PHonon Users' guide 6.1, section 4.3. When calculating
>> electron-phonon interaction coefficients, we need to "specify option
>> la2f=.true. to pw.x in order to save a ?le with the eigenvalues on the dense
>> k-point grid".
>> But la2f option is not listed in input_pw.html. So I am wondering why.
>> Do we still need this option? Or is this option replaced by other options?
>>
>> best regards
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 9
> Date: Thu, 22 Jun 2017 17:36:20 +0100
> From: Isaiah Moses <imoses87 at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CACtZ-ygGuKiYzggejQVo=T5bJ_ndNkyb9=7FVtVJVVaWBXgrZg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I have succeeded in modifying the PW/tools/kpoints.f90 file but the quantum
> espresso still makes use of the previous version of the file.
>
> Can you please assist in letting me know how I can update the program so
> the modified version is ran?
>
> I shall be greatly delighted to receive such help.
>
> Thanks a lot,
> Isaiah
>
>> On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses <imoses87 at gmail.com> wrote:
>>
>> Thanks once again Paolo,
>> But unfortunately, it didn't work for the negative ibrav,
>>
>> I appreciate your assistance.
>> Isaiah
>>
>>> On 6/22/17, Isaiah Moses <imoses87 at gmail.com> wrote:
>>> Great!
>>> Thanks a lot Paolo.
>>> I really appreciate your kind gesture.
>>> Isaiah
>>>
>>>> On 6/22/17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com>
>>>> wrote:
>>>>
>>>>> I don't have experience in fortran coding.
>>>>
>>>> it's time to get some.
>>>>
>>>> Anyway: the attached version should work for any allowed value of
>>>> ibrav (no warranty)
>>>>
>>>> Paolo
>>>>
>>>> --
>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
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> ------------------------------
>
> Message: 10
> Date: Thu, 22 Jun 2017 19:20:50 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCvL7j3PO3M5xGsTbtUA0GnziV=xYY=u2otYu2kJqWY6Kg at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> "make pw"
>
>> On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses <imoses87 at gmail.com> wrote:
>> I have succeeded in modifying the PW/tools/kpoints.f90 file but the quantum
>> espresso still makes use of the previous version of the file.
>>
>> Can you please assist in letting me know how I can update the program so the
>> modified version is ran?
>>
>> I shall be greatly delighted to receive such help.
>>
>> Thanks a lot,
>> Isaiah
>>
>>> On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>
>>> Thanks once again Paolo,
>>> But unfortunately, it didn't work for the negative ibrav,
>>>
>>> I appreciate your assistance.
>>> Isaiah
>>>
>>>> On 6/22/17, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>> Great!
>>>> Thanks a lot Paolo.
>>>> I really appreciate your kind gesture.
>>>> Isaiah
>>>>
>>>>> On 6/22/17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>>>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com>
>>>>> wrote:
>>>>>
>>>>>> I don't have experience in fortran coding.
>>>>>
>>>>> it's time to get some.
>>>>>
>>>>> Anyway: the attached version should work for any allowed value of
>>>>> ibrav (no warranty)
>>>>>
>>>>> Paolo
>>>>>
>>>>> --
>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> ------------------------------
>
> Message: 11
> Date: Thu, 22 Jun 2017 20:17:03 +0100
> From: Isaiah Moses <imoses87 at gmail.com>
> Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for
> lambda.x execution
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CACtZ-yhvmDVY-x0fKz12_YiMvK6f37c3bbrjUG+D_M6VigxSxw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Beautiful!
> Thanks so much Prof. Paolo.
> I now have my special q-points for ibrav = -12.
>
> I appreciate your time.
>
> Isaiah
>
> On Thu, Jun 22, 2017 at 6:20 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> "make pw"
>>
>>> On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses <imoses87 at gmail.com> wrote:
>>> I have succeeded in modifying the PW/tools/kpoints.f90 file but the
>> quantum
>>> espresso still makes use of the previous version of the file.
>>>
>>> Can you please assist in letting me know how I can update the program so
>> the
>>> modified version is ran?
>>>
>>> I shall be greatly delighted to receive such help.
>>>
>>> Thanks a lot,
>>> Isaiah
>>>
>>> On Thu, Jun 22, 2017 at 2:50 PM, Isaiah Moses <imoses87 at gmail.com>
>> wrote:
>>>>
>>>> Thanks once again Paolo,
>>>> But unfortunately, it didn't work for the negative ibrav,
>>>>
>>>> I appreciate your assistance.
>>>> Isaiah
>>>>
>>>>> On 6/22/17, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>>> Great!
>>>>> Thanks a lot Paolo.
>>>>> I really appreciate your kind gesture.
>>>>> Isaiah
>>>>>
>>>>>> On 6/22/17, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>>>>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <imoses87 at gmail.com>
>>>>>> wrote:
>>>>>>
>>>>>>> I don't have experience in fortran coding.
>>>>>>
>>>>>> it's time to get some.
>>>>>>
>>>>>> Anyway: the attached version should work for any allowed value of
>>>>>> ibrav (no warranty)
>>>>>>
>>>>>> Paolo
>>>>>>
>>>>>> --
>>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Isaiah Abu Moses
>>>>> Graduate Student,
>>>>> Physics Department,
>>>>> University of Ibadan,
>>>>> Nigeria
>>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 12
> Date: Thu, 22 Jun 2017 19:55:39 -0400
> From: Brendan Smith <mrbsmith58 at gmail.com>
> Subject: [Pw_forum] vc-relax cell parameters are not changing
> To: pw_forum at pwscf.org
> Message-ID:
> <CAA5Rzr42yZJXK48Q4mR0+EvEkBE09KuYDYsh=N5c5dGrWOikmg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello all,
>
> I am doing a the following vc-relax calculation and the unit cell paramters
> are not changing. I have looked at other posts which descirbes similar
> problems, but it does not remedy my problem. Below is my input.
> Best,
> Brendan
>
>
> &CONTROL
> calculation = 'vc-relax',
> dt = 20.67055,
> nstep = 1000,
> pseudo_dir = './'
> outdir = './',
> prefix = 'x',
> disk_io = 'low',
> /
>
> &SYSTEM
> ibrav = 0,
> celldm(1) = 1.89,
> nat = 16,
> ntyp = 3,
> nspin = 1,
> nbnd = 120,
> ecutwfc = 70,
> ecutrho = 560,
> tot_charge = 0.0,
> occupations = 'smearing',
> smearing = 'gaussian',
> degauss = 0.005,
> nosym = .true.,
> /
>
> &ELECTRONS
> electron_maxstep = 1000,
> conv_thr = 1.D-5,
> mixing_beta = 0.45,
> /
>
> &IONS
> ion_dynamics = 'bfgs',
> ion_temperature = 'andersen',
> tempw = 300.00 ,
> nraise = 1,
> /
>
> &CELL
> cell_dynamics = 'bfgs',
> press_conv_thr = 0.5,
> cell_factor = 2.0,
> cell_dofree = 'all',
> /
>
> ATOMIC_SPECIES
> O 15.9994 O_pbe_v1.2.uspp.F.UPF
> V 50.9415 V_pbe_v1.uspp.F.UPF
> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
>
> K_POINTS automatic
> 3 3 3 0 0 0
>
> CELL_PARAMETERS (alat)
> 11.5439996719 0.0000000000 0.0000000000
> 0.0000000000 3.5710000992 0.0000000000
> 0.0000000000 0.0000000000 4.3829998970
>
> ATOMIC_POSITIONS (alat)
> V 6.940599 0.892750 0.475994
> V 4.603400 2.678250 3.907006
> V 10.375401 0.892750 0.475994
> V 1.168599 2.678250 3.907006
> O 4.974309 0.892750 4.370728
> O 6.569691 2.678250 0.012272
> O 0.797690 0.892750 4.370728
> O 10.746309 2.678250 0.012272
> O 6.978348 0.892750 2.058695
> O 4.565652 2.678250 2.324305
> O 10.337652 0.892750 2.058695
> O 1.206349 2.678250 2.324305
> O 8.658000 0.892750 0.003506
> O 2.886000 2.678250 4.379493
> Pb 8.500000 2.500000 1.500000
> Pb 3.000000 1.500000 3.000000
>
>
>
>
> <pw_forum at pwscf.org>
> -------------- next part --------------
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> ------------------------------
>
> Message: 13
> Date: Fri, 23 Jun 2017 09:36:17 +0800
> From: balabi <balabi at qq.com>
> Subject: Re: [Pw_forum] why la2f is not listed in input_pw.html?
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID: <95C9EF69-B32E-45E8-A500-8563AD795F8E at qq.com>
> Content-Type: text/plain; charset="us-ascii"
>
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> Message: 14
> Date: Fri, 23 Jun 2017 04:55:05 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] vc-relax cell parameters are not changing
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <D8FF40E9-6892-4072-9610-9F67B6C83A9B at sissa.it>
> Content-Type: text/plain; charset="us-ascii"
>
> The lattice parameter does not change, it is not updated along vc-relax, the lattice vectors do.
> Using bfgs you don't need to define dt
>
> stefano
> (sent from my phone)
>
>> On 23 Jun 2017, at 01:55, Brendan Smith <mrbsmith58 at gmail.com> wrote:
>>
>> Hello all,
>>
>> I am doing a the following vc-relax calculation and the unit cell paramters are not changing. I have looked at other posts which descirbes similar problems, but it does not remedy my problem. Below is my input.
>> Best,
>> Brendan
>>
>>
>> &CONTROL
>> calculation = 'vc-relax',
>> dt = 20.67055,
>> nstep = 1000,
>> pseudo_dir = './'
>> outdir = './',
>> prefix = 'x',
>> disk_io = 'low',
>> /
>>
>> &SYSTEM
>> ibrav = 0,
>> celldm(1) = 1.89,
>> nat = 16,
>> ntyp = 3,
>> nspin = 1,
>> nbnd = 120,
>> ecutwfc = 70,
>> ecutrho = 560,
>> tot_charge = 0.0,
>> occupations = 'smearing',
>> smearing = 'gaussian',
>> degauss = 0.005,
>> nosym = .true.,
>> /
>>
>> &ELECTRONS
>> electron_maxstep = 1000,
>> conv_thr = 1.D-5,
>> mixing_beta = 0.45,
>> /
>>
>> &IONS
>> ion_dynamics = 'bfgs',
>> ion_temperature = 'andersen',
>> tempw = 300.00 ,
>> nraise = 1,
>> /
>>
>> &CELL
>> cell_dynamics = 'bfgs',
>> press_conv_thr = 0.5,
>> cell_factor = 2.0,
>> cell_dofree = 'all',
>> /
>>
>> ATOMIC_SPECIES
>> O 15.9994 O_pbe_v1.2.uspp.F.UPF
>> V 50.9415 V_pbe_v1.uspp.F.UPF
>> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
>>
>> K_POINTS automatic
>> 3 3 3 0 0 0
>>
>> CELL_PARAMETERS (alat)
>> 11.5439996719 0.0000000000 0.0000000000
>> 0.0000000000 3.5710000992 0.0000000000
>> 0.0000000000 0.0000000000 4.3829998970
>>
>> ATOMIC_POSITIONS (alat)
>> V 6.940599 0.892750 0.475994
>> V 4.603400 2.678250 3.907006
>> V 10.375401 0.892750 0.475994
>> V 1.168599 2.678250 3.907006
>> O 4.974309 0.892750 4.370728
>> O 6.569691 2.678250 0.012272
>> O 0.797690 0.892750 4.370728
>> O 10.746309 2.678250 0.012272
>> O 6.978348 0.892750 2.058695
>> O 4.565652 2.678250 2.324305
>> O 10.337652 0.892750 2.058695
>> O 1.206349 2.678250 2.324305
>> O 8.658000 0.892750 0.003506
>> O 2.886000 2.678250 4.379493
>> Pb 8.500000 2.500000 1.500000
>> Pb 3.000000 1.500000 3.000000
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
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>
> ------------------------------
>
> Message: 15
> Date: Fri, 23 Jun 2017 08:16:13 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] vc-relax cell parameters are not changing
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCs1V40Wi7L9kmX8hL4_L6EvOGrYuNZ5uCP6FYJbBFdkfg at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> And, by the way, it is a bad habit to set the lattice parameter to the
> conversion factor between a.u. and A. One should use instead
> CELL_PARAMETERS (angstrom)
> to specify lattice vectors in A
>
> Paolo
>
>> On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli <degironc at sissa.it> wrote:
>> The lattice parameter does not change, it is not updated along vc-relax, the
>> lattice vectors do.
>> Using bfgs you don't need to define dt
>>
>> stefano
>> (sent from my phone)
>>
>> On 23 Jun 2017, at 01:55, Brendan Smith <mrbsmith58 at gmail.com> wrote:
>>
>> Hello all,
>>
>> I am doing a the following vc-relax calculation and the unit cell paramters
>> are not changing. I have looked at other posts which descirbes similar
>> problems, but it does not remedy my problem. Below is my input.
>> Best,
>> Brendan
>>
>>
>> &CONTROL
>> calculation = 'vc-relax',
>> dt = 20.67055,
>> nstep = 1000,
>> pseudo_dir = './'
>> outdir = './',
>> prefix = 'x',
>> disk_io = 'low',
>> /
>>
>> &SYSTEM
>> ibrav = 0,
>> celldm(1) = 1.89,
>> nat = 16,
>> ntyp = 3,
>> nspin = 1,
>> nbnd = 120,
>> ecutwfc = 70,
>> ecutrho = 560,
>> tot_charge = 0.0,
>> occupations = 'smearing',
>> smearing = 'gaussian',
>> degauss = 0.005,
>> nosym = .true.,
>> /
>>
>> &ELECTRONS
>> electron_maxstep = 1000,
>> conv_thr = 1.D-5,
>> mixing_beta = 0.45,
>> /
>>
>> &IONS
>> ion_dynamics = 'bfgs',
>> ion_temperature = 'andersen',
>> tempw = 300.00 ,
>> nraise = 1,
>> /
>>
>> &CELL
>> cell_dynamics = 'bfgs',
>> press_conv_thr = 0.5,
>> cell_factor = 2.0,
>> cell_dofree = 'all',
>> /
>>
>> ATOMIC_SPECIES
>> O 15.9994 O_pbe_v1.2.uspp.F.UPF
>> V 50.9415 V_pbe_v1.uspp.F.UPF
>> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
>>
>> K_POINTS automatic
>> 3 3 3 0 0 0
>>
>> CELL_PARAMETERS (alat)
>> 11.5439996719 0.0000000000 0.0000000000
>> 0.0000000000 3.5710000992 0.0000000000
>> 0.0000000000 0.0000000000 4.3829998970
>>
>> ATOMIC_POSITIONS (alat)
>> V 6.940599 0.892750 0.475994
>> V 4.603400 2.678250 3.907006
>> V 10.375401 0.892750 0.475994
>> V 1.168599 2.678250 3.907006
>> O 4.974309 0.892750 4.370728
>> O 6.569691 2.678250 0.012272
>> O 0.797690 0.892750 4.370728
>> O 10.746309 2.678250 0.012272
>> O 6.978348 0.892750 2.058695
>> O 4.565652 2.678250 2.324305
>> O 10.337652 0.892750 2.058695
>> O 1.206349 2.678250 2.324305
>> O 8.658000 0.892750 0.003506
>> O 2.886000 2.678250 4.379493
>> Pb 8.500000 2.500000 1.500000
>> Pb 3.000000 1.500000 3.000000
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> ------------------------------
>
> Message: 16
> Date: Fri, 23 Jun 2017 07:30:15 +0100
> From: Isaiah Moses <imoses87 at gmail.com>
> Subject: Re: [Pw_forum] vc-relax cell parameters are not changing
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CACtZ-ygRC26bSOKdKf+0p=hcFPMuv-pOWB9qAas6mF+S1QkmrQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Paolo,
> But how does one set CELL_PARAMETERS (angstrom)?
> Because I observe that the output I obtain from vc-relax is automatically
> set to
> CELL_PARAMETERS (alat= 8.11400000).
> Does that has to do with the unit of celldm?
>
> I must be missing something on theses units' usage.
>
> I appreciate your usual prompt response,
> Isaiah
>
> On Fri, Jun 23, 2017 at 7:16 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> And, by the way, it is a bad habit to set the lattice parameter to the
>> conversion factor between a.u. and A. One should use instead
>> CELL_PARAMETERS (angstrom)
>> to specify lattice vectors in A
>>
>> Paolo
>>
>> On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli <degironc at sissa.it>
>> wrote:
>>> The lattice parameter does not change, it is not updated along vc-relax,
>> the
>>> lattice vectors do.
>>> Using bfgs you don't need to define dt
>>>
>>> stefano
>>> (sent from my phone)
>>>
>>> On 23 Jun 2017, at 01:55, Brendan Smith <mrbsmith58 at gmail.com> wrote:
>>>
>>> Hello all,
>>>
>>> I am doing a the following vc-relax calculation and the unit cell
>> paramters
>>> are not changing. I have looked at other posts which descirbes similar
>>> problems, but it does not remedy my problem. Below is my input.
>>> Best,
>>> Brendan
>>>
>>>
>>> &CONTROL
>>> calculation = 'vc-relax',
>>> dt = 20.67055,
>>> nstep = 1000,
>>> pseudo_dir = './'
>>> outdir = './',
>>> prefix = 'x',
>>> disk_io = 'low',
>>> /
>>>
>>> &SYSTEM
>>> ibrav = 0,
>>> celldm(1) = 1.89,
>>> nat = 16,
>>> ntyp = 3,
>>> nspin = 1,
>>> nbnd = 120,
>>> ecutwfc = 70,
>>> ecutrho = 560,
>>> tot_charge = 0.0,
>>> occupations = 'smearing',
>>> smearing = 'gaussian',
>>> degauss = 0.005,
>>> nosym = .true.,
>>> /
>>>
>>> &ELECTRONS
>>> electron_maxstep = 1000,
>>> conv_thr = 1.D-5,
>>> mixing_beta = 0.45,
>>> /
>>>
>>> &IONS
>>> ion_dynamics = 'bfgs',
>>> ion_temperature = 'andersen',
>>> tempw = 300.00 ,
>>> nraise = 1,
>>> /
>>>
>>> &CELL
>>> cell_dynamics = 'bfgs',
>>> press_conv_thr = 0.5,
>>> cell_factor = 2.0,
>>> cell_dofree = 'all',
>>> /
>>>
>>> ATOMIC_SPECIES
>>> O 15.9994 O_pbe_v1.2.uspp.F.UPF
>>> V 50.9415 V_pbe_v1.uspp.F.UPF
>>> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
>>>
>>> K_POINTS automatic
>>> 3 3 3 0 0 0
>>>
>>> CELL_PARAMETERS (alat)
>>> 11.5439996719 0.0000000000 0.0000000000
>>> 0.0000000000 3.5710000992 0.0000000000
>>> 0.0000000000 0.0000000000 4.3829998970
>>>
>>> ATOMIC_POSITIONS (alat)
>>> V 6.940599 0.892750 0.475994
>>> V 4.603400 2.678250 3.907006
>>> V 10.375401 0.892750 0.475994
>>> V 1.168599 2.678250 3.907006
>>> O 4.974309 0.892750 4.370728
>>> O 6.569691 2.678250 0.012272
>>> O 0.797690 0.892750 4.370728
>>> O 10.746309 2.678250 0.012272
>>> O 6.978348 0.892750 2.058695
>>> O 4.565652 2.678250 2.324305
>>> O 10.337652 0.892750 2.058695
>>> O 1.206349 2.678250 2.324305
>>> O 8.658000 0.892750 0.003506
>>> O 2.886000 2.678250 4.379493
>>> Pb 8.500000 2.500000 1.500000
>>> Pb 3.000000 1.500000 3.000000
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
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> ------------------------------
>
> Message: 17
> Date: Fri, 23 Jun 2017 10:56:50 +0200
> From: stefano de gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] vc-relax cell parameters are not changing
> To: pw_forum at pwscf.org
> Message-ID: <1c01697f-992a-15fa-9145-6f011ffe75f8 at sissa.it>
> Content-Type: text/plain; charset="utf-8"
>
> defining A=1 should be the same as defining celldm(1)=1.889...=1/0.529177
>
> stefano
>
>> On 23/06/2017 08:30, Isaiah Moses wrote:
>> Hi Paolo,
>> But how does one set CELL_PARAMETERS (angstrom)?
>> Because I observe that the output I obtain from vc-relax is
>> automatically set to
>> CELL_PARAMETERS (alat= 8.11400000).
>> Does that has to do with the unit of celldm?
>>
>> I must be missing something on theses units' usage.
>>
>> I appreciate your usual prompt response,
>> Isaiah
>>
>> On Fri, Jun 23, 2017 at 7:16 AM, Paolo Giannozzi
>> <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> wrote:
>>
>> And, by the way, it is a bad habit to set the lattice parameter to the
>> conversion factor between a.u. and A. One should use instead
>> CELL_PARAMETERS (angstrom)
>> to specify lattice vectors in A
>>
>> Paolo
>>
>> On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli
>> <degironc at sissa.it <mailto:degironc at sissa.it>> wrote:
>>> The lattice parameter does not change, it is not updated along
>> vc-relax, the
>>> lattice vectors do.
>>> Using bfgs you don't need to define dt
>>>
>>> stefano
>>> (sent from my phone)
>>>
>>> On 23 Jun 2017, at 01:55, Brendan Smith <mrbsmith58 at gmail.com
>> <mailto:mrbsmith58 at gmail.com>> wrote:
>>>
>>> Hello all,
>>>
>>> I am doing a the following vc-relax calculation and the unit
>> cell paramters
>>> are not changing. I have looked at other posts which descirbes
>> similar
>>> problems, but it does not remedy my problem. Below is my input.
>>> Best,
>>> Brendan
>>>
>>>
>>> &CONTROL
>>> calculation = 'vc-relax',
>>> dt = 20.67055,
>>> nstep = 1000,
>>> pseudo_dir = './'
>>> outdir = './',
>>> prefix = 'x',
>>> disk_io = 'low',
>>> /
>>>
>>> &SYSTEM
>>> ibrav = 0,
>>> celldm(1) = 1.89,
>>> nat = 16,
>>> ntyp = 3,
>>> nspin = 1,
>>> nbnd = 120,
>>> ecutwfc = 70,
>>> ecutrho = 560,
>>> tot_charge = 0.0,
>>> occupations = 'smearing',
>>> smearing = 'gaussian',
>>> degauss = 0.005,
>>> nosym = .true.,
>>> /
>>>
>>> &ELECTRONS
>>> electron_maxstep = 1000,
>>> conv_thr = 1.D-5,
>>> mixing_beta = 0.45,
>>> /
>>>
>>> &IONS
>>> ion_dynamics = 'bfgs',
>>> ion_temperature = 'andersen',
>>> tempw = 300.00 ,
>>> nraise = 1,
>>> /
>>>
>>> &CELL
>>> cell_dynamics = 'bfgs',
>>> press_conv_thr = 0.5,
>>> cell_factor = 2.0,
>>> cell_dofree = 'all',
>>> /
>>>
>>> ATOMIC_SPECIES
>>> O 15.9994 O_pbe_v1.2.uspp.F.UPF
>>> V 50.9415 V_pbe_v1.uspp.F.UPF
>>> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
>>>
>>> K_POINTS automatic
>>> 3 3 3 0 0 0
>>>
>>> CELL_PARAMETERS (alat)
>>> 11.5439996719 0.0000000000 0.0000000000
>>> 0.0000000000 3.5710000992 0.0000000000
>>> 0.0000000000 0.0000000000 4.3829998970
>>>
>>> ATOMIC_POSITIONS (alat)
>>> V 6.940599 0.892750 0.475994
>>> V 4.603400 2.678250 3.907006
>>> V 10.375401 0.892750 0.475994
>>> V 1.168599 2.678250 3.907006
>>> O 4.974309 0.892750 4.370728
>>> O 6.569691 2.678250 0.012272
>>> O 0.797690 0.892750 4.370728
>>> O 10.746309 2.678250 0.012272
>>> O 6.978348 0.892750 2.058695
>>> O 4.565652 2.678250 2.324305
>>> O 10.337652 0.892750 2.058695
>>> O 1.206349 2.678250 2.324305
>>> O 8.658000 0.892750 0.003506
>>> O 2.886000 2.678250 4.379493
>>> Pb 8.500000 2.500000 1.500000
>>> Pb 3.000000 1.500000 3.000000
>>>
>>>
>>>
>>>
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>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> _______________________________________________
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>>
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
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