[Pw_forum] question on constraint magnetic moment calculation

Yes and No. If one just changes the target amplitude and recalculates, the constraint energy will change little, and the magnetic moment will get reduced. But if one switches to constrained_magnetization="atomic direction"(give up constraining on amplitude) and restart from the file, the constraint

[Pw_forum] question on constraint magnetic moment calculation

Dear Gabriele Sclauzero: I covered the output, so I gave a new one with the same problems.The input file can be seen in the end. The only difference is the angle and amplitude. The scf converged after 59 steps(In default conv_thr). The output of the magnetic moment is as followed =

[Pw_forum] question on constraint magnetic moment calculation

Dear Nguyen Chuong It puzzled me for quite a long time. But I have checked the relation of the output constraint energy and the output magnetic moment, and experienced several calculations with QE5.0.2. It seemed that that when the starting magnetizations are interpreted as the target values of mag

[Pw_forum] （无主题）

Dear Nguyen Chuong It puzzled me for quite a long time. But I have checked the relation of the output constraint energy and the output magnetic moment, and experienced several calculations with QE5.0.2. It seemed that that when the starting magnetizations are interpreted as the target values of mag

[Pw_forum] Fwd: phononi

Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached information and image. please help me -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/201

[Pw_forum] about projwfc.x parallelization.

On Fri, 2014-07-04 at 17:54 +0300, Mutlu COLAKOGULLARI wrote: > QUESTION: Why this difference is happening while the exact > parallelization is setted up as "-nk 1 -nd 1 -nb 1 -nt 1"? because there are two different routines, one for serial diagonalization, the other for parallel diagonalization

[Pw_forum] phononi

. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/366d8bae/attachment.html

[Pw_forum] about projwfc.x parallelization.

Hello, I was playing with PP/example02 and I realized a difference (I am using the latest svn version)...I given eye to projwfc.f90 but I couldn't find the solution...I think I am missing something but what? PROBLEM: If I use the "mpirun -n 8 projwfc.x

[Pw_forum] phononi

Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached it. please help me -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/b1d

[Pw_forum] Fwd: phononi

Dear Masoud Avi, Your scf calculations are not converged. You have an extremely small value of smearing parameter and too small grid of k points. Please, choose a reasonable values of parameters in calculations. Best regards, Maksim Markov, Doctorant Laboratoire des Solides Irradies Ecole Polyt

[Pw_forum] question on constraint magnetic moment calculation

OK, but here you are showing a different case where you fix the local magnetic moment (as a vector)... In this case, for some reason the local moment along z is still a bit far from the target of 2.8, therefore the penalty energy is still large (also given the large value of the lambda prefact

[Pw_forum] question on constraint magnetic moment calculation

t; 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch > http://www.theory.mat.ethz.ch/people/postdocs/gsclauze > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Nguyen Van Chuong PhD Student, Department of Physics, Don State Technical University. Rostov on Don, Russia Group Graphene Email: chuongnguyen11 at gmail.com or c hnguyen at d stu.edu.ru Website: http://cpuphys86.webs.com/ Phone mobile: +7 905 45 94 888 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/2dad7d26/attachment.html

[Pw_forum] problem in plotting fermi surface using xcrysden for 2D material

tific Research Jakkur,Bangalore 560 064 India email id : anjalisinghromi at gmail.com phone no:+91-89703-58107 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/cd2c8999/attachment.html

[Pw_forum] question on constraint magnetic moment calculation

Dear Pang Rui, It's difficult to judge just from the input. Has the scf converged? What are the final values of theta for the two atoms? Can you report the relevant part of the output? GS On 06/28/2014 11:40 AM, Pang Rui wrote: > Dear all > Could anyone gave me some suggestion to do the c

[Pw_forum] electron phonon coupling constant with imaginary freq

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[Pw_forum] << calculation stopped? >>

ence has been achieved in 41 iterations -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/0a63c8ab/attachment.html

[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?

Dear all, I'm a newbie and trying to calculate the optical property of inorganic semiconductor. I noticed that the epsilon.x code could be used to the dielectric function, but doesn't implement in USPP. According to the previous advices in this forum, the TDDFT code would be an alternative. But

[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?

Dear Shuai, Could you not use the norm-conserving pseudopotential in calculating optical properties with epsilon.x instead? Geoffrey Peking University -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of shuai Sent: 04 July 2014 09:18 T

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

s) > Assistant Professor (Physics), > Amity University, Noida, India. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch> > www.theory.mat.ethz.ch > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/7244f361/attachment.html

[Pw_forum] calculating the third-order expansion coefficients

PHonon/examples/example13/README contains some info. The link to the PhD thesis repository is broken: the correct link is http://digitallibrary.sissa.it Paolo On Fri, 2014-07-04 at 08:38 +0800, ?ric Germaneau wrote: > Dear all, > > I'm trying to understand how to use D3 code in order to calculat

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

You can "add" vacuum by increasing the cell size along z. In the ibrav=4 case this can be accomplished by increasing the celldm(3) parameter by a suitable amount. See also here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000 HTH GS Sir, I am unable to unders

[Pw_forum] calculating the third-order expansion coefficients

jtu.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140704/71e1cdb6/attachment.html