[QE-users] Information regarding a2f calculation using tetrahedra method

Dear Experts, I am looking for a tutorial by which I can calculate a2f(eliashberg function,el-ph interaction) using quantum espresso.I am using qe 6.2.1 version.How can I do this?Can anyone suggest me the steps of obtaining a2f or any tutorial. Thanks and regards, Anindya Bose, Research Fellow

Re: [QE-users] symmetry error in phonon output file

Dear Sir, You are absolutely correct,I am getting exactly these symmetries.But transformation into D2h symmetries making the result incorrect and unphysical.Please tell me how to resolve this. Thanks and regards, Anindya Bose On Tuesday, September 11, 2018, Paolo Giannozzi wrote

[QE-users] symmetry error in phonon output file

, Anindya Bose Research Fellow, Indian Institute of Information Technology,Allahabad ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Error related to point group symmetry

and technically correct for the higher level computation(like phonon,epw etc).Can't I have a Graphene script from VNL ATK Quantumwise with all the possible corrections.I will be waiting for your response. Thanks and regards, Anindya Bose Research Fellow, Indian Institute of Information Technology Allahabad

Re: [QE-users] Error regarding dvscf file generation in pH.x calculation

Dear Experts, Please suggest me a way to resolve this issue.I will be waiting for the response. Thanks and regards, Anindya Bose Research Fellow, IIIT Allahabad On Sun, Jul 22, 2018 at 1:20 PM, Anindya Bose wrote: > Dear Experts, > While doing the phonon dispersion calculation keeping fi

Re: [QE-users] Error related to point group symmetry

Dear Experts, Please suggest me a way to resolve this issue. Thanks and regards, Anindya Bose On Monday, July 23, 2018, Anindya Bose wrote: > Dear Experts, > I am facing a problem with point group symmetry error.Actually While doing the vc-relax and scf calculation of Graphene, my rel

[QE-users] Error related to point group symmetry

will be waiting for the response. Thanks and regards, Anindya Bose Research Fellow, Indian Institute of Information Technology Allahabad. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Point group symmetry error

information C_s(m). I have tried a lot to change my structure but I am still unable to resolve this issues.If anyone faced the same issue related to point group symmetry error then please help me to solve this difficulty.I will be waiting for the response. Thanks and regards, Anindya Bose Research Fellow

[QE-users] Error regarding dvscf file generation in pH.x calculation

that what should I do here.Why the error is happening. Thanks and regards, Anindya Bose Research Fellow, IIIT Allahabad ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [Pw_forum] Phonon computation related problem

Dear Sir, Is the any scope where I can start all mode calculations simultaneously at a time ,instead of doing this one by one. Best regards, Anindya Bose On Wednesday, February 14, 2018, Lorenzo Paulatto <paul...@gmail.com> wrote: > On 02/13/2018 07:10 PM, Anindya Bose wrote: >>

Re: [Pw_forum] Phonon computation related problem

Dear Sir, As per the instruction Qe phonopy is only supported for ibrav=0 type crystal structure but for my case it is hexagonal(ibrav=4),can anything be done here using phonopy? Thanks and regards, Anindya Bose On Wednesday, February 14, 2018, Yue-Wen Fang <yuewen.f...@gmail.com>

[Pw_forum] Phonon computation related problem

be computed parallely so that the computation time will be minimized.The supercell having 150 phonon modes.Is there any way out.Please help. Thanks and regards, Anindya Bose, Research Fellow, IIIT Allahabad ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] Query

and regards, Anindya Bose ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Quantum espresso error

p. Thanks and regards, Anindya Bose ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] WSe2 monolayer related problems

here. I will be waiting for your replay.Please suggest. Thanks and regards, Anindya Bose Research Fellow, Indian Institute of Information Technology, Allahabad,India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Query about celldm(3)

Dear Sir, Where can I find the updated celldm(3) value after the successful vc-relax?I need to know the information about c/a ratio of a relaxed structure.Please help. Thanks and regards, Anindya Bose Research Fellow, IIIT Allahabad ___ Pw_forum mailing

[Pw_forum] Quantum Espresso related error

t? Thanks and regards, Anindya Bose Research Fellow, IIIT Allahabad ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Fermi level related query

Dear Sir, I would like to know that where can I get the information regarding fermi energy in quantum espresso files(eg.scf,nscf,bands). I am facing a trouble with it.Please help.I will be waiting for the response. Thanks and regards, Anindya Bose

[Pw_forum] complex bandstructure in silicon nanowire

to calculate the complex bandstructure in quantum esspresso using So,Please let me know how and where this card will add. Thanks and regards, Anindya Bose ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] nscf related problem

Dear Sir, While performing nscf calculation using 64 processor(parallelization) , I am getting this error.I don't know how this is happening. Error in routine divide_et_impera (1): some nodes have no k-points Please help me to solve this. Thanks and regards, Anindya Bose Research Feloow

Re: [Pw_forum] Phonon dispersion related Query

Dear Sir, Can you tell me, how can I introduce color codes in the file freq.gp. Thanks and regards, Anindya Bose On Tue, Jun 6, 2017 at 7:58 AM, Peram sreenivasa reddy < peramsreeni...@gmail.com> wrote: > yes the same one. > > On Mon, Jun 5, 2017 at 11:02 PM, Anindya Bose <a

Re: [Pw_forum] Phonon dispersion related Query

Dear Sir, Can you tell me exactly where I can find case.freq.gp, after having the dispersion curve I find a freq.gp file.Is it that or you are mentioning something else.Please specify. Thanks and regards, Anindya Bose On Monday, June 5, 2017, Peram sreenivasa reddy <peramsreeni...@gmail.

Re: [Pw_forum] Phonon dispersion related Query

Dear Sir, I am using Quantum Espresso 6.0.Please guide me how to do it. Thanks and regards, Anindya Bose On Mon, Jun 5, 2017 at 12:23 PM, Peram sreenivasa reddy < peramsreeni...@gmail.com> wrote: > Which version are you using? with higher versions it is possible. It will > give

[Pw_forum] Phonon dispersion related Query

your valuable guidance in this regards.How can I do the color coding using quantum espresso.I will be waiting for your response. Thanks and regards, Anindya Bose Junior Research Fellow, Indian Institute of Information Technology,Allahabad ___ Pw_forum

[Pw_forum] Quantum Espresso related problem

nd regards, Anindya Bose Research Fellow, IIIT Allahabad ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Quantum Espresso related Query

Dear Sir, How to calculate the transmission spectrum using Quantum Espresso?I would like to know the method of obtaining it.I will be waiting for your response. Thanks and regards, Anindya Bose ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] Monolayer WSe2 related problems

to sort this out. Thanks and regards, Anindya Bose ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Monolayer WSe2 band structure related problems

I have done my vc-relax successfully but while performing scf calculation I am getting an error: convergence is not achieved in 100 steps.Please help me in this issue.I have made ecutwfc=60.How to resolve this error.How can I converge my process. regards, Anindya Bose On Mon, Mar 6, 2017 at 10

Re: [Pw_forum] Monolayer WSe2 band structure related problems

cribe inter-layer interaction, whereas you are claiming that > you want to study a system composed by a single layer. > Also, I think that you don’t need to use the variable esm_bc just to > calculate the properties of a monolayer. > > Giovanni > > > > > > On 1 Ma

[Pw_forum] Monolayer WSe2 band structure related problems

Dear Sir, calculation='nscf', outdir='monolayer WSe2', prefix='calc', pseudo_dir='/home/anindya/Desktop/pseudopotentials', verbosity='low', disk_io='high', wf_collect=.true., etot_conv_thr=1d-02, forc_conv_thr=1d-02, / noncolin=.true., lspinorb=.true., ibrav=0,