[QE-users] spin transfer torque

Dear QE users and developersCan we calculate the spin transfer torque using QE ?if yes, how to calculate STT in magnetic tunnel junctions Any explanation with examples and steps to calculate is highly appreciated - Dr. Sohail

[QE-users] H phase of ZrS2 monolayer

1.0 0.00986183430.00986183430.001.0 0.0118342012 0.01183420120.001.0 0.01380656800.01380656800.001.0 - Dr. Sohail Ahmad Department of Physics Faculty of Science, P.

[QE-users] Phonon PARTIAL dos

000 N0.5 0.0 0.0 N0.0 0.5 0.00000 N0.0 0.0 0.5 N0.5 0.5 0.5 K_POINTS AUTOMATI

[QE-users] Either NEGATIVE FREQUENCY or CONVERGENCE problem in PHONON

= 1.0d-9, / ATOMIC_SPECIES Cr  51.99  Cr.pbe-sp-van.UPF Si  28.08  Si.pbe-n-van.UPF Ni  58.69  Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS  {alat} Cr  0.  0.  0. Si  0.5000  0.5000  0.5000 Ni  0.2500  0.2500  0.25000000 K_POINTS AUTOMATIC 12 12 12 0 0 0 -

[QE-users] number of iterations in phonon calculation

Dear QE users I am using QE6.5 while calculating Phonon, sometimes it doesnot get converge even after iteration # 100, How to increase "number of iterations" in input "ph.in" Best Wishes --------- Dr. Sohail

[QE-users] phonon dos

fldos = 'NiCrSi.phdos', nk1 = 8, nk2 = 8, nk3 = 8, / --------- Dr. Sohail Ahmad Department of Physics Faculty of Science, P. O. Box - 9004

[QE-users] convergence problem

5000 Ni 0.2500 0.2500 0.2500 K_POINTS AUTOMATIC 16 16 16 0 0 0 - Sohail Ahmad Department of Physics King Khalid University Saudi Arabia

[QE-users] Electronic and thermoelectric properties

830 (2020). [IF3.049]   RansellD’Souza, Sugata Mukherjee and Sohail Ahmad, "Strain inducedlarge enhancement of thermoelectric figure-of-merit (ZT~2) in transition metaldichalcogenide monolayers ZrX2 (X = S, Se, Te)”, Journal ofApplied Physics, 126, 214302 (2019). [IF 2.328]   SohailAhmad, Ransell D’So

[QE-users] TB-mBJ

Dear QE users,I wish to know if TB-mBJ implementation is available in QE or not  Best Wishes Dr. Sohail Ahmad Assistant Professor Department of Physics Faculty of Science, P. O. Box - 9004 King Khalid University Abha, Saudi Arabia

[QE-users] Negative frequencies in Phonon dispersion of PdS2 bilayers

Dear QE users I am trying to calculate the phonon dispersion curves of PdS2 BILAYERS but it always give negative frequencies of the order of ~ -8 cm-1. Please have a look at my input file and feel free to edit it to make it more meaningful -

[QE-users] PBE + vdW or Grimme-D3

Dear QE experts  1.   May I know the difference between PBE+vdW  and  Grimme-D32.   Which one is more suitable to study the effect of vdW in case of Transition metal dichalcogenide bi/tri/quad layer and why ? Best Wishes Sohail KKU, Abha, Saudi Arabia

[QE-users] convergence problem in BCN nanotube doped with CoWC cluster

I wish to study band and DOS of BCN nanotube with CoWC cluster.The scf is not converging I already got perfect results for BCN nanotubeI appreciate if someone give me hint refarding any possible modification in input file--

[QE-users] collaborative work...

QE, BoltzTraP, ShengBTE as toolYou may ping me on my personal email. My list of recent publication is as under 1.Ransell DSouza, Sohail Ahmad and SugataMukherjee, "First–principlesstudy of the enhancement of thermoelectric figure-of-merit in transitionmetal dichalcogenides (TMD)

[QE-users] vc-relax not converging

Dear QE users,The file is not converging !Pls modify the input file to make it more meaningful&control   calculation = 'vc-relax',   restart_mode = 'from_scratch',   pseudo_dir= '/home/sohail/scratch/pseud

[QE-users] orbital resolved contribution in band diagram

thermal transport properties of two-dimensional PdS2 from first-principles investigations - Sohail Ahmad King Khalid University Abha, Saudi Arabia Contact:   +966 (0) 556776986 (M

[QE-users] orbital representation in band structure

(d) or S (p)Best Wishes - Sohail Ahmad King Khalid University Abha, Saudi Arabia ___ users mailing list users

[QE-users] Cu2Se

I wish to study electronic and thermoelectric properties of Cu2Se. which pseudopotential is suitable to begin with?  - Dr. Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia-

[QE-users] ab initio study of thermoelectric properties

Dear AllI wish to enhance my skill by visiting any research group actively engaged instudying thermoelectric materials. Any suggestion is highly appreciatedBest WIshesSohail AhmadKing Khalid UniversitySaudi Arabia ___ users mailing list users@lists.quan

[QE-users] Error in routine ggen too many g-vectors

Dear QE users and experts I am trying to relax the bilayer of PdSe2 after introducing electric field,,\everytime i am getting the following error . I am using QE 6.0. Its perfectly running on other machine.. %% Error

[QE-users] Phono spectrum totally different using QE5.2 and QE6.0

I have been using QE 5.2 for long time and very recently first time i used QE6.0 to calculate the phonon dispersion of monolayer of PtS2.Both the two figures are totally different !!!Pls see attachment ! Fail to understand the reason why they are so different My inputs are as follows&control  

Re: [QE-users] convergence problem

5.31808316 K_POINTS AUTOMATIC 12 12  4  0  0  0   On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme wrote: Dear Sohail, bilayer PdS2 becomes metallic and thus you need to change from  occupations='fixed' to 'smearing'... See also: http://onlinelibrary.wiley.c

[QE-users] convergence problem

I wish to apply electric field in Z direction to bilayers but it didnot get converge aven after 5 dayswhile in case of monolayer its fine... Please rectify the mistakes in the following input-- &contro

[Pw_forum] electric field effect on monolayer

Dear All,I wish to study effect of perpendicular electric field on band gap but i dont see any change in the value of band gap/band diagramCan anybody comment on my input file  if it is correct specially lelefield, gdir, efield_cart, occupations?   &control calculation = 'relax', restart_mode

[Pw_forum] 3rd order Interatomic force constant

&input fildyn = 'PtS2m.dyn', zasr = 'simple', flfrc = 'PtS2m.fc', / - Sohail Ahmad Department of Physics Faculty of Science, P. O. Box - 9004 King Khalid University Abha, Saudi Arabia  -

[Pw_forum] vdW interaction in case of bilayers

Dear AllI wish to study bilayers of transition metal di chalcogenides considering vdW interaction too in addition to PBE. What should i add in my input to perform this calculation.Best Wishes  - Dr. Sohail AhmadAssistant Profes

[Pw_forum] Finite electric field on ZrS mono-layer

Dear PWSCF usersI am using QE 5.0.1 and wish to apply finite homogeneous electric field on ZrS2 monolayer but i am getting error as   Berry Phase/electric fields only for insulators! Input file is attached , please comment - what change is required . &control   calculation = 'relax',   rest

[Pw_forum] Energy eigen values of HVB and LCB at any specific K-points

Dear PWscf users Can we extract energy eigen values of HVB and LCB at any specific K-points say K, M or Gamma from output? Best WishesSohail AhmadKing Khalid UniversityAbha, Saudi Arabia___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailma

[Pw_forum] vdW correction bilayers TMDC

Dear QE usersI am using QE-5.2. I wish to study the bilayers of transition metal dichalcogenideswith vdW correction.How to optmize the separation distance ?What should i add in &system to take care of vdW ?Is there any specif choice of PP or functional for vdW essential ?Can anyone explain how t

[Pw_forum] GGA+U

 Dear All QE usersI wish to study ScN using GGA+U.I am using QE-5.0.1,If I understood correctly , I need to modifyPW/set_hubbard_l.f90 and PW/tabd.f90 I found the file PW/src/tabd.f90 but don't see set_hubbard_l.f90 in PW/src 1.   Can any one explain where can I find this ?2.    What exact line/v

[Pw_forum] dielectric const, ref index, reflectivity, absorption coefficient

Dear All QE users !Can we calculate frequency dependent dielectric constant, refractive index,reflectivity and absorption coefficient by Quantum Espresso  as some people do it using Wien2K ?If yes, kindly send few link describing the method.Best Wishes -

[Pw_forum] Relativistic pseudopotential for Zr

Dear QE usersI wish to study spin orbit effect in ZrS2.Unfortunately, relativistic pseudopotential is not available for Zr on QE website.Can we use scalar relativistic for Zr and fully relativistic for S for SOC calculation?Can anyone provide me fully relativistic pseudopotential for Zr?Best Wi

[Pw_forum] application of electric field to monolayer TMDC

 Dear QE userI wish to study band gap variation after applying electric field on a monolayer of TMDC (Lets say MoS2)My question is ...when should i use theseedir = 3,  emaxpos = 0.5d0, eopreg = 0.1d0, eamp = 0.001,tefield = .true. Do i need to relax by using these parameters, and then use scf

[Pw_forum] Phonon of ScN

Dear All,I am trying to calculate phonon frequencies of ScN, but i am not getting as reported by Prof Umesh Waghmare groupJournal of Applied Physics, 107, 03715 (2010)Electronic structure, phonons and thermal properties of ScN, ZrN and HfN I am not getting any frequency around 600 cm-1.Pls check

[Pw_forum] phonon output

Dear Arrigo Calzolari I tried to calculate at Gamma point and I am getting as follows Mode Symmetry, C_3V (3m) point group:freq (1 - 1) = 2.5  [cm-1]    A_1      L_1 I + Rfreq (2 - 3 ) =   10.4 [cm-1]    E L_3  I+Rfreq (4 - 4)  =   347.1 [cm-1]  A_1    L_1  

[Pw_forum] band structure (.xmgr) divided into 3 diff parts

While using plotband.x i am getting some strange band structuremy band structure (.ps) is good enough but .xmgr file is divided into three diff parts and getting  .xmgr 1.1.xmgr 2.1.xmgr 3.1I never faced such difficiulty before, have been using for long timeHow to merge these and why i am getti

[Pw_forum] tuning band gap with electric field

e tag or i can go straightaway to scf,band by inserting telfield in &control and efield_cart in &electrons best wishes Sohail Ahmad King khalid University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] optical properties

Dear QE users,I am using QE-5.0.2 and wish to calculate optical properties of transition metal di chalcogenides.I will appreciate if any one could send me the proper link where it is described how to calculate dielectric constant, Refractive index, reflectivity, energy loss function etc.What

[Pw_forum] NaN in output of plotband.x

Dear QE Users, I am getting NaN in my output of plotband.x . I used 240 k points in band.in calculation but the output gives only for 72 points. Sohail King Khalid University Saudi Arabia - Dr. Sohail AhmadAssistant ProfessorD

[Pw_forum] optimization using fully relativistic pp

72 -1.02665089 -1.24494264 CELL_PARAMETERS {hexagon} 3.37036749 5.86580486 0. -6.81427354 0.03307209 0. 0. 0. 28.34590000 K_POINTS AUTOMATIC 12 12 1 1 1 1 - Sohail Ahmad King Khalid University

[Pw_forum] Dielectric constant

PF ATOMIC_POSITIONS {angstrom} Sc 0.00 0.00 0.00 N 2.250500 2.250500 2.250500 K_POINTS AUTOMATIC 12 12 12 1 1 1 - SOHAIL AHMAD KING KHALID UNIVERSITY SAUDI ARABIA ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Error in routine diropn (10):can't open a connected unit

x27;, / ATOMIC_SPECIES Sc 44.956 Sc.pw91-nsp-van.UPF N 14.007 N.pw91-van_ak.UPF ATOMIC_POSITIONS {angstrom} Sc 0.00 0.000000 0.00 N 2.250500 2.250500 2.250500 K_POINTS AUTOMATIC 8 8 8 1 1 1 --- SOHAIL AHMAD King Khalid University Saudi Arabia __

[Pw_forum] vc-relax

', / ATOMIC_SPECIES Mo 95.96 Mo.pw91-n-van.UPF S 32.06 S.pw91-van_ak.UPF ATOMIC_POSITIONS {Angstrom} Mo -0.00016 1.824426860 3.07250 S1.58016 0.912213416 1.47480 S1.58016 0.912213416 4.67020 K_POINTS {AUTOMATIC} 8 8 1 0 0 0 Thanks Sohail Ahmad Ki

[Pw_forum] vc-relax (not orthogonal operation)

amp;cell cell_dynamics = 'bfgs', press = 0.d0, press_conv_thr = 1.2d0, cell_dofree = 'xy', / ATOMIC_SPECIES Mo 95.96 Mo.pw91-n-van.UPF S 32.06 S.pw91-van_ak.UPF ATOMIC_POSITIONS {Angstrom} Mo -0.00016 1.824426860 3.07250 S1.58016 0.912213416 1.4748000

[Pw_forum] Phonon- Negative frequencies

Dear QE user, While calculating phonon dispersion of ZrS2 monolayer, i am getting negative eigen values. Though i have taken every care of convergence, q mesh and k points but all in vain. Pls have a look at my input files mentioned below.Output file is attached. Any suggestions are highly appre

[Pw_forum] Phonon dispersion - negative frequencies

Dear QE usersI wish to calculate the phonon dispersion curve for monolayer Transition metal dichalcogenides.I am also getting negative frequencies (upto -4 eV) despite taking convergence upto  tr2_ph = 10^-15 as suggested on forum earlier.Can any body comment on my input so as i could improve

[Pw_forum] Real and imaginary part of dielectric function

Dear All, I wish to calculate optical properties, If i understood correctly 'epsi.dat' represents the absorption (imaginary), while 'epsr.dat' the reflectivity (real part). The output used to have 3 components like epsi_x, epsi_y, epsi_z But in the literature everywhere imaginary and real have two

[Pw_forum] optical properties

Dear All I wish to calculate optical properties of mono layer of Transition metal di chalcogenides. I believe i have to use TDDFPT i successfully used epsilon.x to calculate imaginary and real part of dielectric function. My question is how to calculate refractive index, Refelectivity, Absorptio

[Pw_forum] dielectric constant

amp;inputpp prefix = 'ZrS2m', outdir = './OUT', calculation = 'eps', / &ENERGY_GRID smeartype ='gaussian', intersmear = 0.1 wmin = 0.00 wmax = 15.00 nw = 5000 / --- Sohail Ahmad K

[Pw_forum] magnetic moment and SOC

Dear QE users I wish to use spin orbit correction band gap determination.What i understood from literature that i must use FULLY RELATIVISTIC pseudopotentialand should use noncolin and lspinorb must be true,,starting magnetization must be other than zero May i put any number for magnetizati

[Pw_forum] tuning band gap via electric filed

Dear All I wish to study electric field effect on transition metal di chalcogenides Can anyone explain how can we apply electric field in QE Thanks ? - Dr. Sohail Ahmad Assistant Professor Department of Physics Faculty of

[Pw_forum] plotting band structure by fixing fermi level at VBM

Dear all I wish to plot band structure by fixing fermi level at valence band maxima My plotband.in file is attached below, in which (5th line) -1.3003 refers fermi energy My question is as follows Will the output generated (ZrS2m.bands.xmgr) have EF at VBM automatically ? or I will have to su

[Pw_forum] Relax calculation

I am using QE 5.0.2 and I have a very basic question. To optimise the structure of a material, i started with known experimental lattice constants and calculated energy vs lattice to know the optimised lattice constants.? Now i wish to apply the strain so i increased lattice constant 'a' by 2%

[Pw_forum] DOS calculation

to increase K points from 8 8 1 to 12 12 1 or even more, (What should be ideal)? i used 8 8 1 for scf and 240 points along G-K-M-G for band calculation ? - Dr. Sohail Ahmad Assistant Professor Department of Physics Faculty of

[Pw_forum] Installation

tory Aborting - Dr. Sohail Ahmad Assistant Professor Department of Physics Faculty of Science, P. O. Box - 9004 King Khalid University Abha, Saudi Arabia ? Contact:???+966 (0) 55677698

[Pw_forum] uniaxial strain on monolayer of transition metal di chalcogenides

Dear QE users I? am interested in studying different aspects of transition metal dichalcogenides. For that a band gap and DOS have been performed on bulk and monoloayers. To optimize the structure i fixed the volume and varied lattice a and c one by one Now i wish to apply strain in one direct

[Pw_forum] Density of states

Dear QE Users I am trying to find DOS for MoS? using version 5.0.1 I have already done this using version 4.2.1 around one month back The only difference i noticed that i have to use &dos instead of &inputpp and rest others i believe it should be same Can anyone help me in this regard ?? I

[Pw_forum] installation

I wish to install QE on my laptop (Toshiba/8GB RAM/i7 Processor/750 GB HD) For this I installed fedora 17 and trying to install recent fortran composer but it always gives initilaizing and then arcitecture mismatch Can any body help Sohail KKU Saudi -- next part -- An

[Pw_forum] optical properties

Dear All I am using QE 4.2.1 I would like to know that can we use QE to calculate optical properties.dielectric function,energy loss function,absorption and reflectance spectra Sohail KKU Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://ww

[Pw_forum] MoS2 -monolayer input -

is the mistake Thanks in Advance for any help Sohail Ahmad King Khalid University Saudi Arabia - Monolayer input &control ? calculation = 'scf', ? restart_mode = 'from_scratch', ? prefix = 'MoS1l', ? pseudo_dir = '/home/sandeep/espresso-4.2.1/p

[Pw_forum] pw91 pseudopotential for Se

Dear PW users I am looking for GGA pseudo potential (pw91 type) for Se and Te i checked on QE website and many other website, unfortunately its not available Can any one provide me ??? Thanks in advance Sohail Ahmad KIng Khalid University Saudi Arabia -- next part

[Pw_forum] k points weights

Sohail Ahmad King Khalid University Saudi Arbia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120726/884eff25/attachment.htm

[Pw_forum] Band Structure and nscf calculation

Dear I ran scf for MoS2 in K_Points Automatic 4X4x4 mesh with 20 nband and followed calculation for band Structure but i observed that sufficient no. of bands are not there;; then i perform nscf calculation for DOS which seems to be alright So i did scf calculation again in K-Points Automatic 12

[Pw_forum] self consistent calculation

Dear Users I? run scf and nscf and calculated band structure and DOS succesfully for Molybdenum Disulphide (valence electron =36) in a 4x4x4 with nbnd =20 but the problem in band structure i couldnot see sufficient no. of bands Then i tried to repeat the same in 12x12x12 with nbnd=30 but the pro

[Pw_forum] nscf calculation

i am trying to run nscf calculation it runs? but give message I have run scf calculation and plotted band structure? and charge density after that i copied the same scf into nscf and modified calculation = nscf occupations = tetrahedra 4 4 4 to now 12 12 12 should i take it or no,?? restart_mode

[Pw_forum] ecutwfc

Dear Users, In QE, the usual first step is testing PP and ecutwfc I did it the same for bulk structure of a compound and followed further calculations ?May i consider the same value of ecutoff for mono or bilayers of the same compound as i am considering the same pseudo potential This testing i

[Pw_forum] Creating a vacuum and isolating cell of 2layers

Dear QE users I wish to isolate 2 layers/4 layers by creating a vacuum of a compound which exists in hexagonal form in bulk. ?i have succesfully run the program for its bulk structure i dont know how to do that Can anybody explain in detail as i am new to QE Thanks Sohail KKU Saudi

[Pw_forum] Error #19 MoS2 ecutoff convergence test

? 0.6667? 0.2500 Mo? 0.6667? 0.? 0.7500 S?? 0.? 0.6667? 0.6200 S?? 0.6667? 0.? 0.1200 S?? 0.6667? 0. -0.6200 S?? 0.? 0.6667 -0.1200 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF pw.x < MoS2$i.in> MoS2$i.out rm -rf OU

[Pw_forum] Error #17 in Convergence test of MoS2

I am trying to check the convergence test of the total energy of the system as a function of cut off energy for MoS2 as first step in QE calculation My input file is attached, i am getting error # 17 I am new to QE, Any help will be highly appreciated This program is part of the open-source Quan

[Pw_forum] Pseudo potential MoS2

ur Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ???1. Pseudopotential for MoS2 (Sohail Ahmad) ???2. Re: Pseudopotential for MoS2 (Axel Kohlmeyer) -- Message: 1 Da

[Pw_forum] Pseudopotential for MoS2

Dear Pw users Can any body help me in getting the link to obtain pseudo potentials for MoS2 Both LDA and GGA Thanks Sohail King Khalid University Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/

[Pw_forum] publication

Dear All Where can i find the list of publication resulting from QE The? website? http://www.quantum-espresso.org/wiki/index.php/Main_Page doesnot work Thanks Sohail Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/piperm

[Pw_forum] PWgui utility

Dear All Can we perform calculation of band structure/Density of states/ from PWgui or it just creates input file - Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia---

[Pw_forum] GUI

Dear PW User ? Is there any option of GUI in QE as it is available in WIEN2K/Gaussian ? Sohail King Khalid University Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://www.democr

[Pw_forum] linux

, probably there is any option which i dont know ? Thanks in advance ? Sohail Ahmad KIng Khalid University Saudi Arabia ? ? - Sohail Ahmad Abha, Saudi Arabia ? Contact:???+966 (0) 556776986 (M

[Pw_forum] potential parameter

Dear pwscf users ? Is there anyone who is also interested in Classical Molecular Dynamics Simulation ? Pls explain how to optimise the potential parameters,lets say Tersoff Potential for ZnS Any code (using C/C++) or link explaining this ? Thanks in advance ? Sohail -