Re: [QE-users] Inconsistency | It seems that omega_ln is in the unit of meV rather than K

] = 58.994680 [cm-1] : Is it the same as your result? I guess this structure is unstable. It is better to relax the structure first. Best regards, Mitsuaki Kawamura Institute for Solid State Physics, The University of Tokyo Materials Design and Characterization Laboratory Mitsuaki

Re: [QE-users] phonon calculations and el-ph couplings

7;, fildvscf = 'aldv', amass(1) = 12.0100, amass(2) = 1.00794, amass(3) = 32.0650, outdir = './', fildyn = 'bulk.dyn', electron_phonon = 'lambda_tetra', ldisp = .true., nq1 = 12, nq2 = 12, nq3 = 12, nk1 = 24, nk2 = 24, nk3 = 24, / The input files for q2r.x and

Re: [QE-users] Phonon Density of States by atomic type

E, SUM(DOSofE(1:nat)), DOSofE(1:nat) Best regards, Mitsuaki Kawamura -- Dr. Mitsuaki Kawamura Ozaki group The Institute for Solid State Physics, Kashiwa, Japan e-mail : mkawam..

Re: [QE-users] alpha^2F (w) and lambda (w)

Dear Elio Are the q points generated by the ph.x and kpoints.x different even when you use the same grid index ? If so, kpoints.x cannot be used. Best regards, Mitsuaki Kawamura From: users On Behalf Of Elio Physics Sent: Tuesday, May 29, 2018 10:02 PM To: Quantum Espresso users Forum Subject

Re: [QE-users] alpha^2F (w) and lambda (w)

frequency in a single line. That file format will be changed in the next release. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Ozaki Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : mkawam...@issp.u-tokyo.ac.jp

Re: [QE-users] Partial PHONON density of states

(Partial DOS in matdyn.x), I think you can use it straightforwardly because the procedure is the same as that to compute the total DOS with matdyn.x. Best regrads, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Ozaki Laboratory The Institute for

Re: [QE-users] Calculating phonon dispersions with the tetrahedron method

Dear Craig lshift_q = .false. does not cause any problems for the optimized tetrahedron method. This option is for the connection to alpha2f.x program. Best regards, Mitsuaki Kawamura From: users On Behalf Of Tenney, Craig Michael Sent: Thursday, March 15, 2018 5:31 AM To: 'Quantum Esp

Re: [QE-users] Calculating phonon dispersions with the tetrahedron method

Dear Craig Hello, Please specify lshift_q = .False. in the ph.x input. Best regards, Mitsuaki Kwamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute

Re: [QE-users] Partial phonon density of states

aki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : mkawam...@issp.u-tokyo.ac

Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

Dear Dr. Enamul Haque I am sorry for my slow response. The projected phonon DOS has not been implemented in matdyn.x. I attached a patch file to compute phonon-PDOS with matdyn.x Please try it. In the top directory of QE, $ patch -p1 pdos.diff $ make Best regards, Mitsuaki Kawamura

Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

Dear Dr. Enamul Haque Please use matdyn.x to compute the Eliashberg function. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The

Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

Dear Dr. Enamul Haque Sorry, q2r.x does not work on the shifted q-grid. Please use the regular (unshifted) grid. Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Enamul Haque Sent: Thursday, February 1, 2018 11:51 PM To: pw_forum

Re: [Pw_forum] phonon dispersion by using optimized tetrahedron method

Dear Dr. Enamul Haque Hello, QE v 6.2.1 supports the calculation of the phonon dispersion interpolated from the result of DFPT with the optimized tetrahedron method. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software

Re: [Pw_forum] (no subject)

://www.quantum-espresso.org/complete-qe-schools-workshops-and-tutorials/ If some school of QE will be held in your country (or somewhere), you should join that. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

Dear Isaiah Can I see your input files and the procedure? Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Isaiah Moses Sent: Wednesday, November 29, 2017 4:37 AM To: PWSCF Forum Subject: Re: [Pw_forum] qe-6.2 Phonon recover

Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

orm successfully the distributed computation as $ cat ph1.in : start_irr = 1 last_irr = 1 recover = .false. : $ ph.x -in ph1.in $ cat ph2.in : start_irr = 2 last_irr = 2 recover = .false. : $ ph.x -in ph2.in $ cat ph_collect.in : !start_irr = !last_irr = recover = .true. : $ ph.x -in ph_coll

Re: [Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

Dear Isaiah Thank you for reporting, I will check it. Could you provide your input files? Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization

Re: [Pw_forum] Problem with tetrahedra method for calculations DOS

Dear Dr. Yedukondalu I think it is related to the old XML I/O of the data for the tetrahedron method. Please use the new XML routine (./configure --enable-xml) or the new version of QE (6.2). Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki

Re: [Pw_forum] tetrahedra and vc-relax

Dear Dr. Ricca This occurs because some variables for the tetrahedron method are deallocated before the final SCF calculation (and it is not allocated after that). I attached the patch to fix this bug. Please apply this as $ patch -p1 < tetra.diff Best regards, Mitsuaki Kawam

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

< patch.diff Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Huseyin Yasin Uzunok Sent: Sunday, September 17, 2017 7:54 PM To: PWSCF Forum Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem Dr. Mitsuaki Kawamura, Whe

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

Dera Dr. UZUNOK The reference output is also modified. https://github.com/QEF/q-e/tree/master/PHonon/examples/tetra_example/reference Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Huseyin Yasin Uzunok Sent: Saturday, September

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

/examples/tetra_example/run_example I am sorry for the inconvenience. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for

Re: [Pw_forum] weights of tetrahedrons

Dear Ryky Hello, You are right. The weight of each tetrahedra is just 1/number_of_tetrahedrons = 1/(6*nk1*nk2*nk3). Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design

Re: [Pw_forum] How to find 2D Fermi surface view from bxsf fs file

://fermisurfer.osdn.jp/ Best regard, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of sudipta Sent: Tuesday, May 2, 2017 12:05 AM To: PWSCF Forum Subject: [Pw_forum] How to find 2D Fermi surface view from bxsf fs file Hi, I am new to quantum espresso. I am

Re: [Pw_forum] Reg: plotting of phonon line width along high symmetry directions

bda_tetra" ... / 0.1 0.0 0.0 EOF ph.x -in elph2.in ... cat > ph6.x << EOF phonon6 &inputph fildyn = "dyn6" fildrho = "drho6" fildvscf = "dv6" ldisp = .false. ... / 0.5 0.0 0.0 EOF ph.x -in ph6.in cat > elph6.x << EOF electron-pho

Re: [Pw_forum] Reg: plotting of phonon line width along high symmetry directions

interpolation (by using q2r.x and matdyn.x) has not been supported yet. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute fo

Re: [Pw_forum] Reg: alpha2f.x executable is not created while installation with 6.1 version

nq2 = 4, nq3 = 4, electron_phonon = "lambda_tetra" nk1 = 16, nk2 = 16, nk3 = 16, / &INPUTa2F nfreq = 500 / EOF mpirun alpha2f.x -in al.elph.in > al.elph.out Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailt

Re: [Pw_forum] Reg: alpha2f.x executable is not created while installation with 6.1 version

Dear Dr. P.V.SREENIVASA REDDY alpha2f.x have not been contained in QE 6.1 yet. Only branch-dependent electron-phonon coupling constant (\lambda_{q \nu}) can be computed in that example. Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On

Re: [Pw_forum] Reg: error while running tetra_example in PHonon examples in 6.1 version

too short information in the previous e-mail. Activation of the new XML I/O will become the default setting in the next version which will be released sooner or later. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advanc

Re: [Pw_forum] Reg: plotting of electron phonon coupling constant like phonon dispersion plot

). I recommend that. Best regards, Mitsuaki Kawamura -- -- Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : mk

Re: [Pw_forum] Why projwfc.x gives all zero pdos result while kpdos

l. Although "tetrahedra_opt" does not have such a problem, sometimes charge-sloshing appears during the optimization and it makes the SCF-convergence worse. "smearing" is the robust method. Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwsc

Re: [Pw_forum] Why projwfc.x gives all zero pdos result while kpdos

und they work differently. I attach the computed PDOS. Best regards, Mitsuaki Kawamura From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of balabi Sent: Tuesday, April 11, 2017 6:17 PM To: pw_forum Subject: Re: [Pw_forum] Why projwfc.x gives all zero pdos result while

Re: [Pw_forum] calculating frequencies in Co3O4 causing a segmentation fault

ion. Best regards, Mitsuaki Kawamura -Original Message- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Mitsuaki Kawamura Sent: Thursday, April 6, 2017 5:57 PM To: 'PWSCF Forum' Subject: Re: [Pw_forum] calculating frequencies in Co3O4 causing a segme

Re: [Pw_forum] calculating frequencies in Co3O4 causing a segmentation fault

#x27; , trans = .true., amass(1) = 15.0, amass(2) = 15.0, amass(3) = 58.93320, amass(4) = 58.93320, / 0.5 0.5 0.5 # Best regards, Mitsuaki Kawamura -- ------ Dr. Mi

Re: [Pw_forum] calculating frequencies in Co3O4 causing a segmentation fault

kpoint 2 ibnd 265 solve_linter: root not convergedNaN Pert. # 1: Fermi energy shift (Ry) =NaNNaN So, please use the smearing method for the single-k calculation. Best regards, Mitsuaki Kawamura