[Pw_forum] Unit of charge in pdos.out file

Dear experts, I am calculating the DOS and PDOS of adsorption of molecules on 2D structures. I have successfully plotted DOS and PDOS successfully. However, I want to know the unit of charges given on the atoms in the pdos.output file. *For example, in the given output file, unit of charge???*

Re: [Pw_forum] Unit of charge in pdos.out file

Thanks for help. On 16-Jan-2018 10:19 PM, "Lorenzo Paulatto" <paul...@gmail.com> wrote: > On 16/01/18 09:15, Ubaid Mohd wrote: > > /For example, in the given output file, unit of charge???/ > > They are in units of electron charge, i.e. 1 = one electron >

Re: [Pw_forum] Unit of charge in pdos.out file

u may > also try to use different partition methods to cross-check the > results, see for example > > http://theory.cm.utexas.edu/henkelman/code/bader/ > > HTH > Giuseppe > > Quoting Ubaid Mohd <onlymub...@gmail.com>: > > > Dear experts, > > > > I a

[Pw_forum] Silicon 111 surface

Hi, I am trying to scf calculation of silicon(111)_Indium and the total force on the atom is not converging. Initially, the scf cycle itself was not converging. What is wron with my input file. Thanx, Ubaid Input File calculation='scf', outdir='Pwscf', prefix='Si_In',

[Pw_forum] Quantum Espresso

Dear all, I have run some relaxed calculations. In case of scf /nscf/band calculations what coordinates should I be use, optimized coordinates from relaxed output file or by default it takes from prefix ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Quantum Espresso

elaxed one). > > Giovanni > > > > On 19 Jun 2017, at 09:58, Ubaid Mohd <onlymub...@gmail.com> wrote: > > > > Dear all, > > I have run some relaxed calculations. In case of scf /nscf/band > calculations what coordinates should I be use,

Re: [Pw_forum] Quantum Espresso

s from outdir, if any > > Giovanni > > On 19 Jun 2017, at 12:14, Ubaid Mohd <onlymub...@gmail.com> wrote: > > Then only for scf run, following the relaxation run, whether we use > initial coordinates or optimized coordinates > > On Mon, Jun 19, 2017 at 3:29 PM, Gi

[Pw_forum] Water confinement

Dear all, I am doing the calculations of water confinement between graphene sheets. I have done all the relaxation calculations. After relaxation I found the total energy of the graphene sheet, I also need to find the total energy of the water molecule to get the total binding energy of the

Re: [Pw_forum] Quantum Espresso

, Jun 19, 2017 at 3:51 PM, Ubaid Mohd <onlymub...@gmail.com> wrote: > Thanks Sir > > *Mohammad Ubaid* > *PhD Research Scholar* > *Department of Physics* > *Jamia Millia Islamia University* > *New Delhi - 110025* > > *Mohammad Ubaid* > *PhD Research Scholar* >

Re: [Pw_forum] Quantum Espresso

olated water molecule in big cubic box (with the > side about 15 Angstrom or bigger) and calculate the total energy. This will > be the total energy of the isolated water molecule. > > 06.07.2017, 15:30, "Ubaid Mohd" <onlymub...@gmail.com>: > > Dear all, > > I am

Re: [Pw_forum] Quantum Espresso

t; > Probably noone in the history of simulations has tested this - so you > could make a small paper out of it! > > nicola > > > > > > 06.07.2017, 15:30, "Ubaid Mohd" <onlymub...@gmail.com>: > >> Dear all, > >> I

Re: [Pw_forum] Quantum Espresso

u need isolated water molecule > energy. A large cell of about 20-25 Angstrom length is typically sufficient > to have negligible interactions with the periodic images. > > Best, > > Biswajit Santra > Mobile: +1-609-227-9202 > http://www.princeton.edu/~bsantra/ > > O

Re: [Pw_forum] Periodic Boundary Condition in PW

I was also looking for the same question. Thanks On 22-Jul-2017 2:33 PM, "stefano de gironcoli" wrote: > from the input description that you can find at > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html > i would say bc1 is probably what you want. >

[Pw_forum] Error in routine

Dear Users, I am running a job on a cluster, every time an error "Error in routine read_namelists (19): reading namelist system" occurs. I have checked my inputs, running well on PC.What should I do? Thanks and regards *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia

Re: [Pw_forum] Error in routine

at either there is a misspelled variable or that there > is an hidden character that you should remove > > Giovanni > > On 28 Jul 2017, at 06:20, Ubaid Mohd <onlymub...@gmail.com> wrote: > > Dear Users, > > I am running a job on a cluster, every time an error "Error in r

Re: [Pw_forum] Error in routine

ed hidden characters that the > cluster operating system > does not like. Maybe you could attach the input to see what is going on > Giovanni > > On 28 Jul 2017, at 12:01, Ubaid Mohd <onlymub...@gmail.com> wrote: > > but same file is running succesfully on my pc > >

Re: [Pw_forum] Error in routine

*Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Fri, Jul 28, 2017 at 3:57 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > copy and paste it into the e-mail > giovanni > > On 28 Jul 2017, at 12:26, U

Re: [Pw_forum] Error in routine

cnr.it> wrote: > copy and paste it into the e-mail > giovanni > > On 28 Jul 2017, at 12:26, Ubaid Mohd <onlymub...@gmail.com> wrote: > > how can attach the input? > > *Mohammad Ubaid* > *PhD Research Scholar* > *Department of Physics* > *Jamia Millia Islami

[Pw_forum] Error during bandstructure calculatiob

Dear Users, I am doing the calculations of bandstructure followed by relax calculation. In bandstructure calculation after computing the all kpt, its showing an error : Error in routine davcio (10): error while writing fromfile"/home/external/jamiauni/mubaid/ubaid/phw2/ph2w8/bi22.wfc31" I am

[Pw_forum] Plotting PDOS

Dear users, I am doing calculations of phosphorene with molecule adsorption. I have calculated binding energy, band structure and Dos. Now I want to plot the PDOS to see the induced states. Also I have performed the PDOS calculations using the projwfc.x but I am unable to understand that which of

[Pw_forum] Homo-Lumo and charge transfer

Dear users, I am doing the calculation of adsorption molecule in a 2d plane(graphen). I have done all calculations like binding energies band structure,dos and pdos. Now I want want to do pp.x calculations in which I want to plot homo-lumo states. I want to know how chose the the value of kpoints

[Pw_forum] Homo/Lumo plot

Dear users, I want to know how to find the point of interest out of automatic generated k-points to plot the homo-lumo of the system. After convergence of the system there are 10 k-points and I want to know the point for which homo-lumo can be potted. Thanks and regards *Mohammad Ubaid* *PhD

Re: [Pw_forum] Charge Plot

Increase the resolution of your monitor. On 25-Oct-2017 11:32 AM, "Sudha Priyanka" wrote: > Dear Experts, >I followed the tutorials and have done pp calculation and produced > charge output data for LiH which is suitable for xcysden plot. When I am > trying to

Re: [Pw_forum] Charge Plot

Dear Priyanka your charge file is not an xsf file.The file standard output which is given in your input is an xsf file. Plot that file. *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed, Oct 25, 2017 at 12:34 PM, Ubaid

[Pw_forum] High Entropy Alloys

Dear experts, I want to do the ab initio study of high entropy alloys such as FeCoCuCrAl system. Can I do that using the quantum espresso? Thanks and regards ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] High Entropy Alloys

Why? Can you suggest me any other. On 26-Oct-2017 8:27 PM, "Lorenzo Paulatto" <paul...@gmail.com> wrote: > Proably not. > > kind regards > > On 26/10/17 16:54, Ubaid Mohd wrote: > > Dear experts, > I want to do the ab initio study of high entropy allo

[Pw_forum] Convert a Quantum espresso DOS file into Vasp DOSCAR file

Dear Sir, I am using Quantum espresso software for DFT calculations. Now I want convert my QE DOS file into Vasp DOSCAR file. Is there any way to do this? Thanks and Regards *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025*

[Pw_forum] Error in running pdos calculations

Dear QE users: A davcio error came up when I was doing Lowdin analysis using projwfc.x. I first carried out a scf calculation followed by nscf with a extended k-mesh and everything went smoothly. But when it comes to pdos calculation, the program crashed and kept saying the following error

Re: [Pw_forum] Error in running pdos calculations

t; http://www.democritos.it/pipermail/pw_forum/2009-August/013787.html > > Regards > Saif > Department of Physics, UFJF, Brazil > > On Wed, Nov 29, 2017 at 3:48 AM, Ubaid Mohd <onlymub...@gmail.com> wrote: > >> Dear QE users: >> >> A davcio error came

[QE-users] S matrix not positive definite

Dear Experts, I am doing a calculation related to bilayer phosphorene. I have successfully done vc relaxation and bandstructure calculations. When I am doing the nscf calculation using the same outdir & prefix flag, I am getting the error. Computing kpt #:45 total cpu time

[QE-users] Electric Field

Dear experts, I am doing electronic structure calculations of van der Waal heterostructure devices. I have done all vc-relaxation and electronic structure calculations. Now I want to introduce an external electric field perpendicular to the 2D system. I have been work on the tutorial examples

[QE-users] Projected band structure

Dear users, How to plot the projected electronic band structure of the hetero structure and differentiate the band structure of both the systems? I have plotted the band structure of the composed system (graphene+phosphorene) and want to visualize separately. Also, I want to find the Schottky

Re: [QE-users] Wannier90_projection

wannierisation run. *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed, Oct 3, 2018 at 4:50 PM Ubaid Mohd wrote: > Dear user, > I am trying to calculate the transport properties using the wannier90 > code wit

Re: [QE-users] Projected DOS with Spin-Orbit Coupling

For your Q#2. The general order is f(theta)*cos(0*phi), (f(theta)*cos(m*phi), f(theta)*sin(m*phi),m=1,l) so l=0: s l=1: pz, px, py l=2: dz2, dxz, dyz, dx2-y2, dxy *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed,

[QE-users] Electric field perpendicular to 2D materials

Dear experts, I am doing electronic structure calculations of van der Waal heterostructure devices. I have done all vc-relaxation and electronic structure calculations. Now I want to introduce an external electric field perpendicular to the 2D system. I have been work on the tutorial examples

[QE-users] Wannier90_projection

Dear user, I am trying to calculate the transport properties using the wannier90 code with quantum espresso. My system is phosphorene and I am doing different dopings, molecule adsorption, and heterostructure devises with phosphorene. I want to know how to choose atomic projections for supercells

[QE-users] Wannier90

Dear experts, I am using wannier90 to calculate the transport properties. From the tutorial, I found that the number of bands must be either equal to or more than the number of wannier functions. In my problem, I can change the number of wannier functions by changing the projection e.g,

[QE-users] [SUSPECT ATTACHMENT REMOVED] Re: QE_2_BoltzTrap

wrote: > Dear Ubaid Mohd, > > The python script can not find symmetry-information when "nosym = .true.". > It will be fixed by adding code to handle error exception. > I solved the problem as adding > " > try: > print(nsym) > except: >

[QE-users] QE_2_BoltzTrap

Dear users, I am using BoltzTrap for thermoelectric properties. I am following the steps like scf and nscf calculation, then using the script qe2boltz.py to convert the data for BoltzTrap. Some times script converts the data without any error and some times I got this error: Traceback (most

Re: [QE-users] QE_2_BoltzTrap

e anything and be sure > that you get the units right (3D compared to 2D). > Read the original BoltzTraP paper! > > Regards > > Thomas > > On 01/03/19 14:41, Ubaid Mohd wrote: > > Dear users, > Is there any need to change the any *.F90 file in the BoltzTrap cod

Re: [QE-users] QE_2_BoltzTrap

University* *New Delhi - 110025* On Thu, Dec 27, 2018 at 10:48 AM Ubaid Mohd wrote: > Hi sir, > I tried with > " print(nsym) > except: > nsym=1" > after code " i += 1 " in line 115. > But still I am getting the error; > Fil

Re: [QE-users] SCF job Crashed

On Thu, Mar 14, 2019 at 5:58 AM Ubaid Mohd wrote: > >> Dear all QE users, >> I am doing charge density difference calculation of two different layer >> system. After doing the scf calculation of complete system, I need to do >> same scf calculation for both the isol

[QE-users] SCF job Crashed

Dear all QE users, I am doing charge density difference calculation of two different layer system. After doing the scf calculation of complete system, I need to do same scf calculation for both the isolate monolayers separately keeping the size of unit cell and atomic postion of the atom same. I

[QE-users] Error in average.x

Dear All QE Users, I am using the average.x now and the read the input file as follow : 1 WS2.pot1.D0 1440 31.461144408 but when run this it has the follow error: Error in routine average (1): nfile is wrong nfile should be right, I have read the source file, only when nfile <=0 or

Re: [QE-users] Error in average.x

cial (hidden) character > is present in the file? > > I tried to run average.x with your input and it works, in that it passes > the line that gives you the error and of course complains > about the inexistent WS2.pot file (as it should do). > > Giovanni > > On 12 Mar 2019, at 12

Re: [QE-users] Error in average.x

empty file or using "average.x -in some-file-name" may > lead to the error you get > > Paolo > > On Tue, Mar 12, 2019 at 1:54 PM Ubaid Mohd wrote: > >> Actually sir my input file is >> 1 >> bpcn.pot >> 1.D0 >> 1440 >> 3 >> 3.8

[QE-users] Error in bandstructure calculation

Hi. I am trying to run band structure calculation after vc relaxation of heterostructure but it is showing that " Error in routine c_bands (1): too many bands are not converged" Here is my input file for band structure calculation = 'bands' outdir = 'BPC3N' prefix = 'bl'

[QE-users] Error in relaxation

Dear experts I am running some relaxation calculations using PAW pp. After completing the last bfgs cycle it is showing an error "Error in routine write_rhog (3):error writing file a36/bl.save/charge-density" and job was crahsed. Could you please help me sort out this error. Thanks and regards