[Pw_forum] degauss opt
Dear all I am performing optimization of degauss for a MOF structure. As I decrease degauss, The total energy increases. What is the problem? Is it possible describe how to obtain proper number for degauss? Best -Original Message- From: pw_forum-requ...@pwscf.org To: pw_forum@pwscf.org Date: Mon, 06 Feb 2017 12:00:03 +0100 Subject: Pw_forum Digest, Vol 115, Issue 6 Send Pw_forum mailing list submissions to pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org] To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum [http://pwscf.org/mailman/listinfo/pw_forum] or, via email, send a message with subject or body 'help' to pw_forum-requ...@pwscf.org [mailto:pw_forum-request%40pwscf.org] You can reach the person managing the list at pw_forum-ow...@pwscf.org [mailto:pw_forum-owner%40pwscf.org] When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. Re: installation error: linking to Fortran libraries from C fails (Amel Alhassan) -- Message: 1 Date: Mon, 6 Feb 2017 00:23:35 +0300 From: Amel Alhassan mailto:alhassan.amel%40gmail.com]> Subject: Re: [Pw_forum] installation error: linking to Fortran libraries from C fails To: PWSCF Forum mailto:pw_forum%40pwscf.org]> Message-ID: mailto:EeRB%2BYHX8VJDV6K6jajjk6aQYvw%40mail.gmail.com]> Content-Type: text/plain; charset="utf-8" Hello, I downloaded colorgcc from here http://packages.ubuntu.com/precise/all/colorgcc/download [http://packages.ubuntu.com/precise/all/colorgcc/download] Then, I was able to run ./configure successfully. Then $ make all ran for quiet some time and ended with gfortran -o xspectra.x xspectra.o ./xspectra_mod.o ./radin_mod.o > ./mygetK.o ./ipoolscatter.o ./lr_sm1_psi.o ./orthoUatwfc_k.o > ./read_k_points.o ./reset_k_points_and_reinit.o ./paw_gipaw.o > ./gipaw_module.o ./init_gipaw_1.o ./init_gipaw_2.o \ ../../PW/src/libpw.a ../../Modules/libqemod.a -g -pthread > ../../iotk/src/libiotk.a ../../flib/flib.a ../../clib/clib.a > ../../flib/ptools.a -llapack -lblas -lfftw3 -lblas ( cd ../../bin ; ln -fs ../XSpectra/src/xspectra.x . ) make[3]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra/src' make[2]: Leaving directory `/home/amel/espresso-5.1.1/XSpectra' touch make-xspectra make[1]: Leaving directory `/home/amel/espresso-5.1.1/install' I assume there is nothing wrong; unless make[ ] means an error(?!) I guess I am equipped to do some simulations now :-) Thank you very much Paolo and Phanikumar Pentyala Best regards, Amel On Sat, Feb 4, 2017 at 8:47 PM, Amel Alhassan mailto:alhassan.amel%40gmail.com]> wrote: > Thank you Paolo for translation :D I couldn't get what was the error > actually. > > Ok, now checking for gcc and colorgcc, it seems like there is gcc > installed but no colorgcc and I can't even install it. > > running > >> $ sudo apt-get install colorgcc > > I get > >> E: Package 'colorgcc' has no installation candidate > > > Can I make espresso use gcc instead? How? > > Kind regards, > Amel > > > On Sat, Feb 4, 2017 at 7:14 PM, Paolo Giannozzi mailto:p.giannozzi%40gmail.com]> > wrote: > >> Out of the hundreds of lines you posted, the only relevant ones: >> >> >> /usr/bin/colorgcc -O3 -D__GFORTRAN -D__STD_F95 -D__FFTW3 >> -I../include -c customize_signals.c >> >> >> >> make[1]: /usr/bin/colorgcc: Command not found >> >> clearly show that you are trying to use "/usr/bin/colorgcc" as C >> compiler, and that there is no "/usr/bin/colorgcc" in your system >> >> Paolo >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org [mailto:Pw_forum%40pwscf.org] >> http://pwscf.org/mailman/listinfo/pw_forum [http://pwscf.org/mailman/listinfo/pw_forum] >> > > > > -- > Amel Shamseldeen Ali Alhassan > Lecturer > Nile College > Khartoum, Sudan > +249 915382411 > -- Amel Shamseldeen Ali Alhassan Lecturer Nile College Khartoum, Sudan +249 915382411 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20170206/8568dc86/attachment-0001.html [http://pwscf.org/pipermail/pw_forum/attachments/20170206/8568dc86/attachment-0001.html] -- ___ Pw_forum mailing list Pw_forum@pwscf.org [mailto:Pw_forum%40pwscf.org] http://pwscf.org/mailman/listinfo/pw_forum [http://pwscf.org/mailman/listinfo/pw_forum] End of Pw_forum Digest, Vol 115, Issue 6 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] A possible bug in epsilon.f90
Hi Marton, Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is totally fine. On Mon, Feb 6, 2017 at 11:15 PM, Marton wrote: > Hi Jia, > > I don't think there is a bug there. If you go a few lines above in the > same file, you find, for example: > > IF ( nspin == 1) full_occ = 2.0d0 > > which means that full_occ takes care of the occupations. > > HTH > > Marton Voros > > -- > Aneesur Rahman Fellow > Materials Science Division > Argonne National Laboratory > > > On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen wrote: > >> Dear All, >> >> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd: >> === >> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band >> number', 1) >> === >> I think it should be: >> REAL(nbnd,DP)*full_occ <= nelec/2.0 >> >> Let me know if I missed something... >> >> Cheers >> Jia >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Calculation of electron-phonon interaction coefficients
Please see this paper: https://arxiv.org/abs/cond-mat/0504077 It contains a good description of the QE implementation of electron-phonon calculation from DFPT. The second step can save a lot of computational time. This method is described in the paper mentioned above On Sat, Jan 28, 2017 at 8:52 PM, Caloma Trumica wrote: > Dear All, > > I have two questions regarding the calculations of electron-phonon > interaction coefficients as described in the user guide: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_ > user_guide/node9.html > > 1. Is the second step, i.e. the step using a coarse k-point grid for SCF > calculations necessary? > > 2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point > coordinates from that generated by the kpoints.x program. Shouldn't the > resulting coordinates be the same? > > Thanks! > > Andy (Ohio State U, Physics Department) > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Krishnamohan Thekkepat* *Research Associate* *Indo-Korea Science and Technology Center, Bangalore, India* “We shall not cease from exploration, and the end of all our exploring will be to arrive where we started and know the place for the first time.”- T.S Eliot ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] A possible bug in epsilon.f90
Hi Jia, I don't think there is a bug there. If you go a few lines above in the same file, you find, for example: IF ( nspin == 1) full_occ = 2.0d0 which means that full_occ takes care of the occupations. HTH Marton Voros -- Aneesur Rahman Fellow Materials Science Division Argonne National Laboratory On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen wrote: > Dear All, > > I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd: > === > IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band > number', 1) > === > I think it should be: > REAL(nbnd,DP)*full_occ <= nelec/2.0 > > Let me know if I missed something... > > Cheers > Jia > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] would like to plot electron density along negative x-axis
Hello all, I would like to plot a 2D electron density of a MOF structure along the xz plane and have the x axis as the negative plane. I am using iflag=2 and output format=8 as described in the manual. I was wondering how I can change my e1(1),e1(2),e1(3) etc values to reflect that please? *Thank you* *Gangotri Dey* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] A possible bug in epsilon.f90
Dear All, I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd: === IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band number', 1) === I think it should be: REAL(nbnd,DP)*full_occ <= nelec/2.0 Let me know if I missed something... Cheers Jia ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Fwd: Calculation of electron-phonon interaction coefficients
Dear All, I have two questions regarding the calculations of electron-phonon interaction coefficients as described in the user guide: http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_ user_guide/node9.html 1. Is the second step, i.e. the step using a coarse k-point grid for SCF calculations necessary? 2. Setting nq1, nq2, and nq3 in an input file leads to a different q-point coordinates from that generated by the kpoints.x program. Shouldn't the resulting coordinates be the same? Thanks! Andy (Ohio State U, Physics Department) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum