[Pw_forum] Sumpdos.x

element to the total density of states Exactly what sumpdos.x does??? only summing up or is there something important elementary thing i am missing sorry for the very elementary question with regards ramesh research scholar iitmadras india With regards K. Ramesh Kumar Research Scholar

[Pw_forum] sumpdos.x

y summing up or is there something important >elementary thing i am >missing Exactly summing up of these Partial DOS which you specified. No more, but no less. Bests, Eyvaz With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 ---

[Pw_forum] Atomic positions and Wyckoff co-ordinates

symbol which you will observe in the link given by Prof Eyvaz(nrl-navy) If you know space group symbol please try this link ...very handy and easy to work with http://cci.lbl.gov/cctbx/explore_symmetry.html hope this helps With regards K. Ramesh Kumar Research Scholar Department of

[Pw_forum] Local magnetic moment (Padmaja Patnaik)

area under curve for spin down and spin up sub bands (for both positive and negative cases u can get plausible explanation) hope this helps With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML

[Pw_forum] (no subject)

Dear friends i am new to pwgui and trying to learn linux as well as pwgui. somehow i could able to install pwgui in my pc. but when i am trying to run Si SCF in it says can't read "::pwscf::settings(CHDENS)": no such element in array can't read "::pwscf::settings(CHDENS)": no such element

[Pw_forum] Error msg while configure

Dear users i am new to pwscf when i try to configure it says success and it recognized all the lib files and compliers. but when i give the command make all it says erry_phase.f90:(.text+0x33): undefined reference to `ln_alloc_' berry_phase.f90:(.text+0x8f): undefined reference to

[Pw_forum] Using make clean

users-guide.tex). configure: success but make all giving the same error my system is having ia32, gfortran, fortran77 support, lapack, blas and fftw waiting for your reply sir with regards K. Ramesh Kumar On Tue, 27 Nov 2007 Stefano de Gironcoli wrote : >ramesh kumar wro

[Pw_forum] to Neel singh

and manually placing all the atomsin any case...please try using crystal maker demo version here is the linkplease mind that the copying the figure is prohibited in the demo version http://www.crystalmaker.com/crystalmaker/download.html With regards K. Ramesh Kumar Research Scholar

[Pw_forum] Help regarding supercell (Deepak Tahkur)

aphic direction. you can refer to this paper http://rmp.aps.org/abstract/RMP/v64/i4/p1045_1 With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pip

[Pw_forum] Serial algorithm

Please somebody let me know about "Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used" Thanks in advance -- *With Best Regards: * *CH. Ramesh Kumar, * *Resear

[Pw_forum] Serial algorithm

> > -- > On Aug 20, 2011, at 8:56 , Ramesh Kumar wrote: > > > Please somebody let me know about > > > > "Subspace diagonalization in iterative solution of the eigenvalue > > problem: > > a serial algorithm will be used&quo

[Pw_forum] Serial algorithm

On Aug 30, 2011, at 12:29 , Ramesh Kumar wrote: >* My problem is, when I use the older version of PWScf (v.4.0.1),*>* the >output file is writing that the program is using a parallel*>* distributed >memory algorithm and when I use the new version*>* (v.4.3.1), a serial &

[Pw_forum] Bad data for namelist object mixing_mode

7 O0.824908130 3.791766218 3.563292452 O0.824597987 7.563798394 3.561725593 K_POINTS automatic 1 1 1 0 0 0 Thank you in advance. - *With Best Regards: * *CH. Ramesh Kumar Ph.D Student, Computational Chemistry Lab, Indian Institute of Chemical Technology(IICT),* *Tarn

[Pw_forum] Bad data for namelist object mixing_mode

Dear GAO Zhe, Thank you for the reply, Its working fine now. how about writing it as: mixing_mode = 'local-TF' , ? -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea On Fri, Jul 13, 2012 at 5:25 PM, Ramesh Kumar wrote:

[Pw_forum] compliation problem

; make: *** [libiotk] Error 2 With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090418/d775d0b1/attachment.htm

[Pw_forum] compilation problem-solved

Dear All Thank you very much Prof. Paolo. the problem is solved by using the iotk_base.o and iotk_base.mod as they were missing in the //../iotk/src folder.. With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part

[Pw_forum] installation problem

Dear friends make all says comments like this gfortran: -lfftw: linker input file unused because linking not done gfortran -O3 -x f95-cpp-input -D__FFTW -I../include -lfftw -I./ -I../Modules -I../iotk/src -I../PW -I../PH -I../CPV -c vloc_psi.f90 gfortran: -lfftw: linker input file unu

[Pw_forum] Pw_forum Digest, Vol 63, Issue 8

; qcutz = 150.0, > q2sigma = 4.0, > / > &electrons > diagonalization = 'cg', > mixing_mode = 'plain', > mixing_beta = 0.7, > conv_thr= 1.0d-10, > / > &ions > ion_dynamics= 'b

[Pw_forum] Error/Warning in Ph.x

namelist object name interpolated',^M with regards ramesh With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attach

[Pw_forum] Error/Warning in Ph.x (Paolo Giannozzi)

69.723 outdir='/home/ramesh/tmp/', fildyn='Pd2ZrGa.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=2, nq2=2, nq3=2 / Apart from the error msg the calculation is running and showing convergence for all the modes. with regards ramesh Wit

[Pw_forum] the unit of DOS

hank you > Alaaii > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -* * *CH. Ramesh Kumar Research Scholar, Computational Chemistry Lab, Indian Institute of Chemical Technology(IICT),* *Tarnaka,

[Pw_forum] the unit of DOS

Dear Mashiat alaaii, Sorry for previous posting. The unit is 1/Energy.Volume i.e., Energy-1Volume-1 On Fri, May 6, 2011 at 4:05 PM, Ramesh Kumar wrote: > Dear Mashiat alaaii, > > DOS is a number and I feel it doesn't have any unit. > > On Fri, May 6, 2011 at 3:52 PM, mashi

[Pw_forum] Error Installing XCrysden

gawk * grep * gzip * ImageMagick * less * more * opengl * tcltk Regards, Tone" I followed it working fine... just give ./xcConfigure.sh that will do the job with regards ramesh With regards K. Ramesh Kumar Resear

[Pw_forum] fhi2upf.f90

(i) nns (i) = 0 lchi(i) = i-1 rcut(i) = 0.0d0 rcutus(i)= 0.0d0 epseu(i) = 0.0d0 i compared with the available UPF format and it should be nl and occupancy but how to feed it??? with regards K. Ramesh Kumar Research scholar Department of physics IIT Madras Chenna

[Pw_forum] fhi2upf.f90

; > nns (i) = 0 > > lchi(i) = i-1 > > rcut(i) = 0.0d0 > > rcutus(i)= 0.0d0 > > epseu(i) = 0.0d0 > > > > i compared with the available UPF format and it should be nl and occupancy > > but how to feed it??? > > > &

[Pw_forum] NiMnSb calculations

;electrons diagonalization='david' conv_thr = 1.0e-6 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.69 Ni_ps.uspp.UPF Mn 54.93 Mn_KB_LDA.uspp.UPF Sb 121.76 Sb.pz-bhs.UPF ATOMIC_POSITIONS Mn 0.25 0.25 0.25 Ni 0.0 0.0 0.0 Sb 0.75 0.75 0.75 K_POINTS {automatic} 8 8 1 0 0 0

[Pw_forum] Parallel computing

missing something important in the path??? or I should install the package in the head node??? thank you with regards K. Ramesh Kumar IIT Madras With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML

[Pw_forum] Parallel computing:Lorenzo

Dear Lorenzo Yes sir you are right. I missed this simple fact. i changed prefix and outdir its working fine. Thankyou With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed

[Pw_forum] Problem in compilation

Hi Padmaja Patnaik I have got a similar problem a year backi dont whether it is samebut i got answer from Prof Paolo Please check this link It may be useful to you http://www.democritos.it/pipermail/pw_forum/2009-April/012446.html with regards ramesh With regards K. Ramesh Kumar

[Pw_forum] atom positions

how to crack a crystal structure??? With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101115/56c4f104

[Pw_forum] from check_atoms : error #

group (triclinic cell) but i am unable to get rid of the error. Anyboday faced this problem earlier please help me in this regard... Thankyou With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment

[Pw_forum] from check_atoms : error # : Problem solved

. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110918/5b68228f/attachment.htm

[Pw_forum] pw.x error running on cluster

> ??? > Pengju Ren > renpj at dicp.ac.cn > State Key Laboratory of Catalysis, > Dalian Institute of Chemical Physics, > Chinese Academy of Sciences > 457 zhongshan Road, Dalian, 116023, P.R. China > > > -- > > _

Re: [QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1

Dear Jibaio Li Please check your crystallographic parameters carefully. You have used the lattice parameter value of FCC Ni but followed ibrav = 1 and your atom positions are also not correct. Delete first 3 atoms and change ibrav =2 and confirm the structure with vesta or xcrysden before carrying

[QE-users] Lindhard Response Function

you Regards Ramesh Kumar Assistant Professor GITAM, Vizag India ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the

Re: [QE-users] Effective mass and the unit of k

is correct then what you have here in the 3rd column is the magnitude of the k-vector given in 1/A units and not necessarily the same as your first column. If you have used the atom positions of both VASP and QE using the same units then these k-points will match. Regards Ramesh Kumar Assistant

Re: [QE-users] Fermi-Surface Nesting

suaki Kawamura > > > > Mitsuaki Kawamura > > Data Science Research Division, Information Technology Center, The > > University of Tokyo > > e-mail: mkawam...@ds.itc.u-tokyo.ac.jp > > > > 2023年8月16日(水) 15:06 Ramesh Kumar Kamadurai via users > > : > >&

Re: [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.

helps. Best regards, K. Ramesh Kumar Assistant Professor Gandhi Institute of Technology and Management, Phone: +91 9895637981, +1 6782419790 Email: kraames...@gmail.com rkama...@gitam.edu On Mon, Oct 30, 2023 at 12:14 PM ludwigboltzmann.s...@nycu.edu.tw < ludwigboltzmann.s...@nycu.edu

Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

xamples from Quantum ESPRESSO or other material calculations may not directly apply. The choice of the unit cell tends to be material-specific and depends on the phenomena you're studying. Best Regards, Ramesh Kumar Assistant Professor GITAM, Vizag, India On Sun, Nov 12, 2023 at 9:10 AM ludwigb

Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

Dear Professor Nicola Marzari Thank you for the reply. Yes I did not mention that the supercell calculations should be done using the Phonopy package. Still I am not very clear about the difference between these two methods (DFPT and Frozen Phonon) but I could complete 128 atoms supercell phonon di

Re: [QE-users] the units of the phonon linewidth

Dear ZhouChao The units for phonon linewidth are expressed in GHz in elph.gamma.X files but in gam.lines files it is expressed as THz units. Regards Ramesh GITAM, Vizag, India On Wed, Nov 29, 2023 at 7:33 PM zhouchao via users < users@lists.quantum-espresso.org> wrote: > Dear Quantum ESPRESSO Exp

Re: [QE-users] Simple cubic to fcc cubic

located at the corners of the unit cell as well as at the centers of each face. Best regards, K. Ramesh Kumar Assistant Professor Gandhi Institute of Technology and Management, Phone: +91 9895637981, +1 6782419790 Email: kraames...@gmail.com rkama...@gitam.edu On Tue, Feb 27, 2024 at 3:45 PM Ms

Re: [QE-users] Restarting Interrupted SCF Calculations

Dear Wenusara Check quantum espresso input file description page for PW.x calculations to restart the calculations where it stopped. If you are impatient then use restart_mode = 'restart' instead of default string 'scratch'. Regards Ramesh Assistant Professor GITAM University India On Sun, Aug 18,

[QE-users] Electron Phonon Calculation: tolerance limit for P

Dear users I am trying to calculate el-Ph coupling constant and other properties for a superconductor. The input file is attached. I am a bit stuck with VC-Relax calculation as the system is not able to stabilize at 0.0 kbar. I followed all the suggestions given in forum 1. Increased Cut-off to max

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

/pipermail/users/2022-September/049463.html you suggest to include la2f = .true for q2r, matdyn.x files as well. After that we should post process the files to get lambda value without using lambda.x. Am I right in understanding your message clearly. ?? Regards K Ramesh Kumar Assistant Professor GITAM

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

increase the cut-off till 200 Ry as you suggested but stopped at 90 Ry. Will give it a try with 200 Ry. Thanks. Regards K Ramesh Kumar Assistant Professor GITAM, University Vizag, India On Thu, Oct 27, 2022 at 1:53 PM Ramesh Kumar Kamadurai wrote: > Dear users > I am trying to calculate el-Ph co