Re: [Pw_forum] ibrav=3 crystal axes
thank you very much for your answer. are you explicitly using the space group and Wyckoff positions? and are you getting wrong positions? or just a funny set of alpha beta gamma angles? I used the crystal axes explicitly to reconstruct the primitive crystal from the output file only and I got this strange behavior of alpha and beta angles being the complementary of the expected ones, i.e.70.53 instead of 180-70.53=109.74 deg. kind regards, Mihalis Kavousanakis On 25/1/2017 3:58 μμ, Paolo Giannozzi wrote: > On Wed, Jan 25, 2017 at 8:48 AM, Mihalis Kavousanakis > wrote: >> Dear all, >> >> I have a question regarding ibrav=3 crystal axes, which are reported as >> v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) >> >> Should these be rather: >> v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ? > they should, but they aren't, for reasons nobody knows any longer > since many years (that part of the code likely dates back to the > 70's). Unfortunately it is not possible to change it without breaking > existing input data. The only thing one might do is to add a > "ibrav=-3" case with a more sensible choice of axis. > >> I encountered this problem when I performed an scf simulation on a >> Molybdenum Im-3m crystal in its primitive form. >> The crystal's dimensions are a=b=c=2.725Angstrom, and >> alpha=beta=gamma=109.47 deg. >> >> The crystal axes as reported in the output file however would give: >> a=b=c=2.725Angstrom, and alpha=beta=70.53deg, beta=109.47 deg. > are you explicitly using the space group and Wyckoff positions? and > are you getting wrong positions? or just a funny set of alpha beta > gamma angles? > > Paolo > >> I am runnning on QE 5.2.1 >> >> >> kind regards, >> Mihalis Kavousanakis >> >> ___ >> 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] Intact
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[Pw_forum] Regarding installation of Quantum Espresso
Hi there, I am new user to MacBook Air. Therefore, I am finding it difficult to install Quantum Espresso. I am writing this email seeking help for the installation procedure. Looking forward to your response. Regards, Nipesh Dulal, St. Xavier’s College, Physics Council. Kathmandu, Nepal ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Regarding installation of Quantum Espresso
Dear Nipesh Dulal This mailing list does not work the way you seem to expect... Please follow the instructions reported in the user guide and report exactly what you have done and where it went wrong. It is assumed that you already have a decent minimal knowledge of compilers, libraries, etc. HTH Giuseppe nipesh dulal ha scritto: > Hi there, > > I am new user to MacBook Air. Therefore, I am finding it difficult > to install Quantum Espresso. I am writing this email seeking help > for the installation procedure. Looking forward to your response. > > Regards, > Nipesh Dulal, > St. Xavier’s College, Physics Council. > Kathmandu, Nepal > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)
Dear ALL, I have asked this question before but I 'm not getting a solution to my problem. I 'm doing SOC calculation on bilayer 2D tin, in the band structure I am getting band splitting, I suspect that band splitting is due to the UP and DOWN spin of the electron. For verifying I need to perform SOC calculation with Spin polarization so when the band structure is plotted I get which band is due to UP or DOWN spin. I have tired using nspin = 2 with noncolin = .true. but it gives an error that either i have to use nspin =2 or noncolin = .true., other options does not give spin information which I require. This is the last part I need. Please Help. And if it is not implemented in QE, that what would be the solution. I 'm referring this research paper: DOI: 10.1021/acs.jpclett.6b00693 J. Phys. Chem. Lett. 2016, 7, 2175?2181 Regards, Ghadiyali Mohammed Kader. University of Mumbai ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
