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, [email protected] wrote: > > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. 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 <[email protected]> > Subject: Re: [Pw_forum] how to choose ecutwfc > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 >> <[email protected]> wrote: >> >> ---------- Forwarded message ---------- >> From: "ali mehdizadeh" <[email protected] >> <mailto:[email protected]>> >> Date: Jun 11, 2017 1:48 PM >> Subject: how to choose ecutwfc >> To: <[email protected] <mailto:[email protected]>> >> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/5307cb6d/attachment-0001.html > > > ------------------------------ > > Message: 2 > Date: Thu, 22 Jun 2017 19:36:17 +0800 > From: balabi <[email protected]> > Subject: [Pw_forum] why la2f is not listed in input_pw.html? > To: pw_forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/3bc4c646/attachment-0001.html > > > ------------------------------ > > Message: 3 > Date: Thu, 22 Jun 2017 13:47:49 +0200 > From: Edoardo Mosconi <[email protected]> > Subject: [Pw_forum] Time dependent execution time using 32 core on > single node > To: [email protected] > Message-ID: > <calmd08ecplw-tgqzdfaksuwqdegwmcnre8ncbpdojkxge8r...@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) > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/931c74c9/attachment-0001.html > > > ------------------------------ > > Message: 4 > Date: Thu, 22 Jun 2017 14:18:41 +0200 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <capmgbcudruvhx6j89o1z8epdmrbuxmxub2d8blqsaozyb3t...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > >> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> 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 -------------- > A non-text attachment was scrubbed... > Name: kpoints.f90 > Type: text/x-fortran > Size: 7879 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20170622/70bd824f/attachment-0001.bin > > > ------------------------------ > > Message: 5 > Date: Thu, 22 Jun 2017 14:16:13 +0100 > From: Isaiah Moses <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <CACtZ-yg2w-EThA69VEp5=hgkxkn9uvsrobb845d9zbkxyio...@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 <[email protected]> wrote: >>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> 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 <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <cactz-yizx3xnprauohufhferofpcb7p9se275ptmwprnpqd...@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 <[email protected]> wrote: >> Great! >> Thanks a lot Paolo. >> I really appreciate your kind gesture. >> Isaiah >> >>> On 6/22/17, Paolo Giannozzi <[email protected]> wrote: >>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> >>> 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 <[email protected]> > Subject: Re: [Pw_forum] dielectric constant dependence on frequency > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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" <[email protected]>: >> 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 >> [email protected] >> 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 <[email protected]> > Subject: Re: [Pw_forum] why la2f is not listed in input_pw.html? > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCtcpSHWRO=zSrNrCLSz4errE3wFkBm0b=jJw=gZbLc=9...@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 <[email protected]> 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 >> [email protected] >> 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 <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <CACtZ-ygGuKiYzggejQVo=T5bJ_ndNkyb9=7fvtvjvvawbxg...@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 <[email protected]> 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 <[email protected]> wrote: >>> Great! >>> Thanks a lot Paolo. >>> I really appreciate your kind gesture. >>> Isaiah >>> >>>> On 6/22/17, Paolo Giannozzi <[email protected]> wrote: >>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> >>>> 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/6137c69e/attachment-0001.html > > > ------------------------------ > > Message: 10 > Date: Thu, 22 Jun 2017 19:20:50 +0200 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCvL7j3PO3M5xGsTbtUA0GnziV=xYY=u2otyu2kjqwy...@mail.gmail.com> > Content-Type: text/plain; charset="UTF-8" > > "make pw" > >> On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses <[email protected]> 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 <[email protected]> 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 <[email protected]> wrote: >>>> Great! >>>> Thanks a lot Paolo. >>>> I really appreciate your kind gesture. >>>> Isaiah >>>> >>>>> On 6/22/17, Paolo Giannozzi <[email protected]> wrote: >>>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> >>>>> 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 >> [email protected] >> 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 <[email protected]> > Subject: Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for > lambda.x execution > To: PWSCF Forum <[email protected]> > Message-ID: > <cactz-yhvmdvy-x0fkz12_yimvk6f37c3bbrjug+d_m6vigx...@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 <[email protected]> > wrote: > >> "make pw" >> >>> On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses <[email protected]> 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 <[email protected]> >> 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 <[email protected]> wrote: >>>>> Great! >>>>> Thanks a lot Paolo. >>>>> I really appreciate your kind gesture. >>>>> Isaiah >>>>> >>>>>> On 6/22/17, Paolo Giannozzi <[email protected]> wrote: >>>>>> On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses <[email protected]> >>>>>> 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 >>> [email protected] >>> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Isaiah Abu Moses > Graduate Student, > Physics Department, > University of Ibadan, > Nigeria > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/a63f5ae1/attachment-0001.html > > > ------------------------------ > > Message: 12 > Date: Thu, 22 Jun 2017 19:55:39 -0400 > From: Brendan Smith <[email protected]> > Subject: [Pw_forum] vc-relax cell parameters are not changing > To: [email protected] > Message-ID: > <CAA5Rzr42yZJXK48Q4mR0+EvEkBE09KuYDYsh=n5c5dgrwoi...@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 > > > > > <[email protected]> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170622/afc5a2bd/attachment-0001.html > > > ------------------------------ > > Message: 13 > Date: Fri, 23 Jun 2017 09:36:17 +0800 > From: balabi <[email protected]> > Subject: Re: [Pw_forum] why la2f is not listed in input_pw.html? > To: pw_forum <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170623/178db48a/attachment-0001.html > > > ------------------------------ > > Message: 14 > Date: Fri, 23 Jun 2017 04:55:05 +0200 > From: Stefano de Gironcoli <[email protected]> > Subject: Re: [Pw_forum] vc-relax cell parameters are not changing > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 <[email protected]> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170623/e159e3a4/attachment-0001.html > > > ------------------------------ > > Message: 15 > Date: Fri, 23 Jun 2017 08:16:13 +0200 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] vc-relax cell parameters are not changing > To: PWSCF Forum <[email protected]> > Message-ID: > <capmgbcs1v40wi7l9kmx8hl4_l6evogryunz5ucp6fyjbbfd...@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 <[email protected]> >> 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 <[email protected]> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 <[email protected]> > Subject: Re: [Pw_forum] vc-relax cell parameters are not changing > To: PWSCF Forum <[email protected]> > Message-ID: > <CACtZ-ygRC26bSOKdKf+0p=hcfpmuv-powb9qaas6mf+s1qk...@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 <[email protected]> > 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 <[email protected]> >> 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 <[email protected]> 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 >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Isaiah Abu Moses > Graduate Student, > Physics Department, > University of Ibadan, > Nigeria > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170623/3e7ce7fb/attachment-0001.html > > > ------------------------------ > > Message: 17 > Date: Fri, 23 Jun 2017 10:56:50 +0200 > From: stefano de gironcoli <[email protected]> > Subject: Re: [Pw_forum] vc-relax cell parameters are not changing > To: [email protected] > Message-ID: <[email protected]> > 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 >> <[email protected] <mailto:[email protected]>> 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 >> <[email protected] <mailto:[email protected]>> 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 <[email protected] >> <mailto:[email protected]>> 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 >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >> <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 >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> >> -- >> Isaiah Abu Moses >> Graduate Student, >> Physics Department, >> University of Ibadan, >> Nigeria >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20170623/36d2268f/attachment-0001.html > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 119, Issue 23 > ***************************************** > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
