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
*M
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
&CONTROL
calculation = 'bands'
outdir = 'BPC3N'
prefix = 'bl'
> 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 iso
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 ha
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
>>
ust the input
> you’re using? Maybe any special (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
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
>
cannot guarantee 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 th
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
u Lee 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:
>
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 rece
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 barr
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
rela
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
rela
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 s
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
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
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, Oct
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, l=0,1,..et
artition methods to cross-check the
> results, see for example
>
> http://theory.cm.utexas.edu/henkelman/code/bader/
>
> HTH
> Giuseppe
>
> Quoting Ubaid Mohd :
>
> > Dear experts,
> >
> > I am calculating the DOS and PDOS of adsorption of molecules on 2D
>
Thanks for help.
On 16-Jan-2018 10:19 PM, "Lorenzo Paulatto" 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
>
> > Also, How to find th
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???*
*
/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 wrote:
>
>> Dear QE users:
>>
>> A davcio error came up when I was doing Lowdin analysis using projwfc.x. I
>
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 message
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*
___
Why? Can you suggest me any other.
On 26-Oct-2017 8:27 PM, "Lorenzo Paulatto" 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 alloys such as FeCoCuCrAl
> sy
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
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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
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 plot charge density, in too
Choose &DOS instead of &inputpp in your dos input.
On 10-Oct-2017 1:38 PM, "Sudha Priyanka" wrote:
> Dear Manu
>Thank you for your suggestion. I tried and its work. Now I am trying to
> plot dos and band in qe-6.1, while running dos and pdos I got the following
> error
>
> Program DOS v
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 Rese
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
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 t
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 unable
cnr.it> wrote:
> copy and paste it into the e-mail
> giovanni
>
> On 28 Jul 2017, at 12:26, Ubaid Mohd wrote:
>
> how can attach the input?
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New
ni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
> copy and paste it into the e-mail
> giovanni
>
> On 28 Jul 2017, at 12:26, Ubaid Mohd wrote:
>
> how can attach the input?
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Mill
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 wrote:
>
> but same file is running succesfully on my pc
>
> *Mohammad Ubaid*
> *PhD Res
here 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 wrote:
>
> Dear Users,
>
> I am running a job on a cluster, every time an error "Error in routine
> read_namelists (
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 Millia
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.
> stefano
>
> esm_bc CH
ule
> 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/
>
> On Thu, Jul 6, 2017 at 12:07 P
he history of simulations has tested this - so you
> could make a small paper out of it!
>
> nicola
>
>
> >
> > 06.07.2017, 15:30, "Ubaid Mohd" :
> >> Dear all,
> >> I am doing the calculations of water confinement betwee
(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" :
> > Dear all,
> > I am doing the calculations of water confinement between graphene
, Jun 19, 2017 at 3:51 PM, Ubaid Mohd wrote:
> Thanks Sir
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
&
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 system
s from outdir, if any
>
> Giovanni
>
> On 19 Jun 2017, at 12:14, Ubaid Mohd 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, Giovanni Cantele <
> giovann
elaxed one).
>
> Giovanni
>
>
> > On 19 Jun 2017, at 09:58, Ubaid Mohd wrote:
> >
> > Dear all,
> > I have run some relaxed calculations. In case of scf /nscf/band
> calculations what coordinates should I be use, optim
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
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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
&CONTROL
calculation='scf',
outdir='Pwscf',
prefix='Si_In',
pseud
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