Re: [Pw_forum] LO-TO splitting in complete phonon dispersion using PWSCF
Dear all, I am looking to know the possibility of asr rule for non zero q point (along any other special point from GAMMA direction) Is it possible???. If no, How can PWscf phonon dispersion plots contains LO-TO splitting in whole phonon dispersion relation! Help me in this doubt... Thanks in advance with regards S. Appalakondaiah PhD Student University of Hyderabad India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Questions about vc-relax
Dear Shaofeng vc-relax calculations are VERY sensitive to unconverged wfcs and densities. The corresponding ecutwfc and ecutrho variables are generally kept on the low side in the examples, because fast execution is more important than accuracy in this case. So be sure that your results are converged before comparing them, and keep in mind that different kinds of pseudopotential (NC, US, PAW) require different wfc and density cutoffs. > (3) how can I get > correct reuslts? Define "correct results" in the context of ab initio calculations, please...:-) HTH Giuseppe On Tuesday, November 25, 2014 09:21:49 PM Shaofeng Wang wrote: > Dear all, > > I am new user of QE and trying to do some structure optimization of > minerals. When I was running examples of As structure (VCSexample) in PW > folder, I found the unit volume increased dramatically from 245 to > 274.7a.u.^3 at 0 kbar like follow: > unit-cell volume = 245.3705 (a.u.)^3 > new unit-cell volume =273.57167 a.u.^3 (40.53914 Ang^3 ) > new unit-cell volume =282.73649 a.u.^3 (41.89722 Ang^3 ) > new unit-cell volume =283.67515 a.u.^3 (42.03632 Ang^3 ) > new unit-cell volume =280.14013 a.u.^3 (41.51248 Ang^3 ) > new unit-cell volume =274.78389 a.u.^3 (40.71877 Ang^3 ) > new unit-cell volume =273.45636 a.u.^3 (40.52205 Ang^3 ) > new unit-cell volume =273.55922 a.u.^3 (40.53729 Ang^3 ) > new unit-cell volume =273.85007 a.u.^3 (40.58039 Ang^3 ) > new unit-cell volume =274.29816 a.u.^3 (40.64679 Ang^3 ) > new unit-cell volume =274.73620 a.u.^3 (40.71170 Ang^3 ) > new unit-cell volume =274.77140 a.u.^3 (40.71692 Ang^3 ) > new unit-cell volume =274.77140 a.u.^3 (40.71692 Ang^3 ) > Then, I tried to use other pseudopotential to calculate. When I used > As.pbe-n-kjpaw_psl.0.2.UPF, the volume increased greatly to 302 a.u.^3 . > unit-cell volume = 245.3705 (a.u.)^3 > new unit-cell volume =284.84576 a.u.^3 (42.20979 Ang^3 ) > new unit-cell volume =297.17056 a.u.^3 (44.03613 Ang^3 ) > new unit-cell volume =302.05275 a.u.^3 (44.75960 Ang^3 ) > new unit-cell volume =301.67350 a.u.^3 (44.70340 Ang^3 ) > new unit-cell volume =298.41441 a.u.^3 (44.22045 Ang^3 ) > new unit-cell volume =296.79550 a.u.^3 (43.98056 Ang^3 ) > new unit-cell volume =296.95284 a.u.^3 (44.00387 Ang^3 ) > new unit-cell volume =298.30798 a.u.^3 (44.20468 Ang^3 ) > new unit-cell volume =300.62688 a.u.^3 (44.54831 Ang^3 ) > new unit-cell volume =301.83711 a.u.^3 (44.72764 Ang^3 ) > new unit-cell volume =302.26812 a.u.^3 (44.79151 Ang^3 ) > new unit-cell volume =302.39881 a.u.^3 (44.81088 Ang^3 ) > new unit-cell volume =302.39881 a.u.^3 (44.81088 Ang^3 ) > unit-cell volume = 302.3988 (a.u.)^3 > when I used As.pbe-n-rrkjus_psl.0.2.UPF, the results are similar to the > above one. > unit-cell volume = 245.3705 (a.u.)^3 > new unit-cell volume =284.78238 a.u.^3 (42.20039 Ang^3 ) > new unit-cell volume =297.19206 a.u.^3 (44.03932 Ang^3 ) > new unit-cell volume =302.09032 a.u.^3 (44.76517 Ang^3 ) > new unit-cell volume =301.70966 a.u.^3 (44.70876 Ang^3 ) > new unit-cell volume =298.43756 a.u.^3 (44.22388 Ang^3 ) > new unit-cell volume =296.84707 a.u.^3 (43.98820 Ang^3 ) > new unit-cell volume =296.98526 a.u.^3 (44.00867 Ang^3 ) > new unit-cell volume =298.33351 a.u.^3 (44.20846 Ang^3 ) > new unit-cell volume =300.56076 a.u.^3 (44.53851 Ang^3 ) > new unit-cell volume =301.94256 a.u.^3 (44.74327 Ang^3 ) > new unit-cell volume =302.43141 a.u.^3 (44.81571 Ang^3 ) > new unit-cell volume =302.63485 a.u.^3 (44.84586 Ang^3 ) > new unit-cell volume =302.63485 a.u.^3 (44.84586 Ang^3 ) > unit-cell volume = 302.6348 (a.u.)^3 > > So, my questions are: (1) why the volume increase significantly, (2) what > caused the difference between different pseudopotential, (3) how can I get > correct reuslts? > > Any comments or help are very appreciated. > > Regards, > > Shaofeng - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. Giuseppe Mattioli CNR -
Re: [Pw_forum] Bonding nature Na-C
Thank you for your quick response. I have performed lowdin charge analysis. Could you please explain elaborately how can I get information about bonding nature (covalent or metallic) from charge calculation? Sincerely Barnali Bhattacharya Ph.D student Assam University On Tue, Nov 25, 2014 at 7:02 PM, Sanjeev Gupta wrote: > Hi, > you may perform the charge calculation and look insight. > > thanks > sanjeev > > > On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya < > barnalidgbh...@gmail.com> wrote: > >> Dear QE user, >> >> I am doing some calculation with sodium absorbed graphene. I want to see >> whether the Na-C bond is more metallic or more covalent. Using QE how >> can I do it? >> >> Could anybody please guide me? >> >> Sincerely >> >> Barnali Bhattacharya >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > With Best Regards, > > > Dr. Sanjeev Kumar Gupta > Fulbright Post-Doctoral Scholar > Dept. of Physics > Michigan Technological University > 1400 Townsend Drive, Houghton > MI 49931, USA > > > ___ > 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] adding a force term by hand
Dear Users and developers, I want to do a full optimization adding (by hand) the following term eEZ*, into the force subroutine. Here e is the electron charge, E is an external electric field (only in one direction) and Z* is the effective charge (already calculated). I checked the code but I did not find the right place to add it. Could you please point out where is the right place/subroutine to add this term. Thank you very much. -- With best regards, Javier Francisco Nossa Postdoc at Geophysical Laboratory Carnegie Institution of Washington 5251 Broad Branch Road, N.W. Washington, DC 20015-1305 Tel.: 1.240.476.3993 E-mail: jno...@carnegiescience.edu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] vdW-DF non-local correlation energy output?
the non-local vdW contribution is included in the xc term. it is not printed separately. stefano On 11/24/2014 11:50 PM, Keith Ray wrote: Is the non-local correlation energy contribution to the total energy displayed in the output when running vdW-DF calculations? I am using version 5.1. Thank You, Keith Ray Quantum Simulations Group Lawrence Livermore National Laboratory ___ 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] Bonding nature Na-C
Hi, you may perform the charge calculation and look insight. thanks sanjeev On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya < barnalidgbh...@gmail.com> wrote: > Dear QE user, > > I am doing some calculation with sodium absorbed graphene. I want to see > whether the Na-C bond is more metallic or more covalent. Using QE how > can I do it? > > Could anybody please guide me? > > Sincerely > > Barnali Bhattacharya > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Questions about vc-relax
Dear all, I am new user of QE and trying to do some structure optimization of minerals. When I was running examples of As structure (VCSexample) in PW folder, I found the unit volume increased dramatically from 245 to 274.7a.u.^3 at 0 kbar like follow: unit-cell volume = 245.3705 (a.u.)^3 new unit-cell volume =273.57167 a.u.^3 (40.53914 Ang^3 ) new unit-cell volume =282.73649 a.u.^3 (41.89722 Ang^3 ) new unit-cell volume =283.67515 a.u.^3 (42.03632 Ang^3 ) new unit-cell volume =280.14013 a.u.^3 (41.51248 Ang^3 ) new unit-cell volume =274.78389 a.u.^3 (40.71877 Ang^3 ) new unit-cell volume =273.45636 a.u.^3 (40.52205 Ang^3 ) new unit-cell volume =273.55922 a.u.^3 (40.53729 Ang^3 ) new unit-cell volume =273.85007 a.u.^3 (40.58039 Ang^3 ) new unit-cell volume =274.29816 a.u.^3 (40.64679 Ang^3 ) new unit-cell volume =274.73620 a.u.^3 (40.71170 Ang^3 ) new unit-cell volume =274.77140 a.u.^3 (40.71692 Ang^3 ) new unit-cell volume =274.77140 a.u.^3 (40.71692 Ang^3 ) Then, I tried to use other pseudopotential to calculate. When I used As.pbe-n-kjpaw_psl.0.2.UPF, the volume increased greatly to 302 a.u.^3 . unit-cell volume = 245.3705 (a.u.)^3 new unit-cell volume =284.84576 a.u.^3 (42.20979 Ang^3 ) new unit-cell volume =297.17056 a.u.^3 (44.03613 Ang^3 ) new unit-cell volume =302.05275 a.u.^3 (44.75960 Ang^3 ) new unit-cell volume =301.67350 a.u.^3 (44.70340 Ang^3 ) new unit-cell volume =298.41441 a.u.^3 (44.22045 Ang^3 ) new unit-cell volume =296.79550 a.u.^3 (43.98056 Ang^3 ) new unit-cell volume =296.95284 a.u.^3 (44.00387 Ang^3 ) new unit-cell volume =298.30798 a.u.^3 (44.20468 Ang^3 ) new unit-cell volume =300.62688 a.u.^3 (44.54831 Ang^3 ) new unit-cell volume =301.83711 a.u.^3 (44.72764 Ang^3 ) new unit-cell volume =302.26812 a.u.^3 (44.79151 Ang^3 ) new unit-cell volume =302.39881 a.u.^3 (44.81088 Ang^3 ) new unit-cell volume =302.39881 a.u.^3 (44.81088 Ang^3 ) unit-cell volume = 302.3988 (a.u.)^3 when I used As.pbe-n-rrkjus_psl.0.2.UPF, the results are similar to the above one. unit-cell volume = 245.3705 (a.u.)^3 new unit-cell volume =284.78238 a.u.^3 (42.20039 Ang^3 ) new unit-cell volume =297.19206 a.u.^3 (44.03932 Ang^3 ) new unit-cell volume =302.09032 a.u.^3 (44.76517 Ang^3 ) new unit-cell volume =301.70966 a.u.^3 (44.70876 Ang^3 ) new unit-cell volume =298.43756 a.u.^3 (44.22388 Ang^3 ) new unit-cell volume =296.84707 a.u.^3 (43.98820 Ang^3 ) new unit-cell volume =296.98526 a.u.^3 (44.00867 Ang^3 ) new unit-cell volume =298.33351 a.u.^3 (44.20846 Ang^3 ) new unit-cell volume =300.56076 a.u.^3 (44.53851 Ang^3 ) new unit-cell volume =301.94256 a.u.^3 (44.74327 Ang^3 ) new unit-cell volume =302.43141 a.u.^3 (44.81571 Ang^3 ) new unit-cell volume =302.63485 a.u.^3 (44.84586 Ang^3 ) new unit-cell volume =302.63485 a.u.^3 (44.84586 Ang^3 ) unit-cell volume = 302.6348 (a.u.)^3 So, my questions are: (1) why the volume increase significantly, (2) what caused the difference between different pseudopotential, (3) how can I get correct reuslts? Any comments or help are very appreciated. Regards, Shaofeng -- Shaofeng Wang, Ph.D Environmental Geochemistry, Institute of Applied Ecology, Chinese Academy of Sciences, No. 72, Wenhua Road, Shenyang, China Email: wangshaof...@iae.ac.cn ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Bonding nature Na-C
Dear QE user, I am doing some calculation with sodium absorbed graphene. I want to see whether the Na-C bond is more metallic or more covalent. Using QE how can I do it? Could anybody please guide me? Sincerely Barnali Bhattacharya ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Help with QE compilation
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Everyone, I've compiled a parallel version of QE-5.0.2 on a quad-core workstation along with other dependencies such as openmpi-1.8.1 and fft-3.3.4 but when i run my calculations with it, I seem not to get the optimized computing power and efficiency as I expect. The time line and factor for the same jobs is no different from when I run them with a serial version. Could it be that I didn't compile it well or some dependencies are missing? Can anyone please help me out. Below is how I compiled the packages. - - #openmpi - - ./configure --prefix=3D/usr make all make install - - #Configuring fftw - - ./configure CC=3Dmpicc FC=3Dmpif90 make make install - - #Quantum espresso 5.0.2 - - ./configure --with-internal-blas --with-internal-lapack --enable-openmp --enable-parallel FFT_LIBS=3D/usr/lib/libfftw3.a --with-scalapack 2>&1| tee make_out3 =20 make all 2>&1 | tee make_out4 - Thank you, Kind Regards Elliot - -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: elliotsmen...@gmail.com elliotsmen...@hotmail.com -BEGIN PGP SIGNATURE- Version: GnuPG v1 iQIcBAEBAgAGBQJUdHJOAAoJEDhDF+z6Bg0CXv8P/i+I7iLDlfd+B0uxKkycyqh+ zatuQ4okvfvF69zVtxhwFl1GLRuTvuJnhbwM8jrEHQvk1aHwbBgFgIKWTnM5ox02 0NOBitqZ61DMO+G8d+lszyuUgqOPLdR6gNqgyCJvMndIOuTHEpRlWjILBLNu4+qE INwaXhXVFMrEfIgXYCNmtgyX+SKcrJAWjnv1pQZXeMWLEaU3RARxAsssCEGFflaj 5cagrJD6VHmdzliuvy4ecZVpyfM36caioVSQuquFiQ0T2cNsrLEKvY7w2NnhWXj0 lOx/0oJvWV4utjbsnz20abN27ceOTgFSgM9Gq/ZBadTXaU7bFIV21iG35b5orrvj lmXQEQmp3zT0A5RR0xkDWeBJxvGe+2rvNzB7KO6VHLtd4OT6nNUa5aolOTIesG3W kaW531oggkNcE52PQOuRsOmNnM+F1J55NkhK9WuYVB8RpAyufPO7x2Lt4lbcirGu kUBMcex76MPuYEZmZfZBnlrYH2w4WKwGM0/ShdEklzUQfdAO1XkIr2BoidJl6eZv KGCUaDu54eU/5ybVD/HNt3Hkn2dWxgpy4KMmGtgXaJMDc71sZ53h4vz7h9+ioa39 FGSDfKFYRMNeDe8iG6Mq1aeN2Drc69xtJCYEMS9qYRkVnb+YV1RY7+jdUTMHaPBU DLNb5jABp4IR/5koziAL =aE0r -END PGP SIGNATURE- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
