30, 2020 at 12:19 PM Paolo Giannozzi
wrote:
> On Mon, Nov 30, 2020 at 7:19 AM rekha sharma
> wrote:
>
>>
>> https://gitlab.com/QEF/q-e/-/merge_requests/1069
>>
>> Could someone please help me what should I do to resolve this?
>>
>
> you should us
Dear Quantum Espresso Users
I am running phonon of ZnO using qe version 6.6 that is compiled using
MPIF90=mpiifort F90=mpiifort F77=mpiifort CC=mpiicc --disable-openmp
--enable-parallel --with-scalapack=intel
I am getting the same erro what is reported at the below thread.
https://gitlab.com/QEF/
Dear Sir
With QE-6.6 version I am getting below message in the output file:
BEWARE !!! Possible out of bounds while fixing pseudo
The case was run with revPBE PPs.
I have checked the mailing list before posting this query and I could not
find any thread with similar warning.
Is this message pro
Dear Sir
This is in connection to my previous email.
QE version 6.6 recognises the hdf5 library but when i try to execute make,
I get below errors
The system is redhat cluster.
mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI -D__MPI
-D__SCALAPACK -Duse_beef -D__HDF5 -I/hom
This is in addition to my previous mail.
QE-6.6 is recognising hdf5 lib but qe-6.5 does not.
On Fri, Nov 20, 2020 at 11:06 AM rekha sharma
wrote:
> Dear Sir
> I have recompiled the hdf5 with --enable-fortran
> the bin dir is having h5cc and when I execute"h5cc -show myprog.c
home/rekha/soft/hdf5/lib
but still I do not see any hdf5 flag in my quantum espresso make.sys file.
Can I update make.sys manually? but then how do I know that QE would be
compiled with hdf5?
Thank you very much
Rekha
On Thu, Nov 19, 2020 at 3:36 AM rekha sharma wrote:
> Dear Sir
>
h5unjam h5watch
I have defined the path of hdf5 in bashrc
export PATH=/home/rekha/soft/hdf5/bin:$PATH
h5fc –show is not working.
What should I do?
On Wed, Nov 18, 2020 at 11:01 PM rekha sharma
wrote:
> Dear Sir
> Thank you very much.
> Still I do not see any changes in my make
Dear Sir
Thank you very much.
Still I do not see any changes in my make.inc file.
I see below only
DFLAGS = -D__DFTI -D__MPI
How can I know that the QE has been compiled with hdf5 or not?
Thank you
On Wed, Nov 18, 2020 at 10:12 PM rekha sharma
wrote:
> Dear Expert Quantum Espre
Dear Expert Quantum Espresso Users
I wanted to compile QE version 6.5 with hdf5 but I do not see any hdf
option make.inc after ./configure option with below options
--with-hdf5-libs=-L/home/rekha/soft/hdf5/lib
--with-hdf5-include=/home/rekha/soft/hdf5/include
Can you please tell me how to install
A gentle reminder.
Thank you.
On Sat, Oct 31, 2020 at 12:34 PM rekha sharma
wrote:
> Dear Users
>
> I have been doing a vc-relax calculation of a binary compound with AB2
> structure that is occupying a triclinic space group with ibrav=14.
> I used QE version 6.5.
>
>
Dear Users
I have been doing a vc-relax calculation of a binary compound with AB2
structure that is occupying a triclinic space group with ibrav=14.
I used QE version 6.5.
To keep the ibrav 14 from in the final vc-relax structure, I performed the
vc-relax with celld_dofree='ibrav'
Job has been f
Dear Sir
I performed vc-relax using optb86-vDW (with revPBE PPs) for a monolayer
system using QE-6.5.
I obtained the lattice parameters in good agreement with the literature.
Now for band structure (phonon/electronic) calculations, I want to use PBE
as obtb86-vDW is giving poor band gap.
I am wo
f3-opt2.
>
> Regards,
>
> Mohammad
>
> ShirazU
>
> On Wed, Sep 16, 2020 at 11:21 PM rekha sharma
> wrote:
>
>> Here I found revPBE PPs:
>> http://theossrv1.epfl.ch/Main/Pseudopotentials
>>
>> So it is okay to use revPBE PPs from above link with
>>
+ vdW (semi-empirical or ab-initio) for considering long-range
>> interactions.
>>
>> see for example:
>> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195131
>> https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.91.126402
>>
>>
>>
als.aps.org/prb/abstract/10.1103/PhysRevB.83.195131
> https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.91.126402
>
>
> Best,
>
> Mohammad
>
> ShirazU
>
> On Wed, Sep 16, 2020 at 10:34 PM rekha sharma
> wrote:
>
>> Dear Sir,
>> This is in connection wit
Thank you very much.
Rekha
On Wed, Sep 16, 2020 at 12:22 PM rekha sharma
wrote:
> Dear Users,
> I want to simulate a carbon based layered materials where I want to
> use optB86b functional.
>
> I use:
>
> ! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not
Dear Users,
I want to simulate a carbon based layered materials where I want to
use optB86b functional.
I use:
! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not work so I removed
it)
input_dft='vdW-DF-ob86',
Can someone please confirm whether the regular Pseudopotentials available
on Qu
1]: import mcu
>
> In [2]: mcu
> Out[2]:
>
> In [3]: mcu.CELL
> Out[3]: mcu.cell.main.CELL
>
> You can examine that the loaded MCU is indeed the one you used or not.
>
> rekha sharma 于2020年7月17日周五 下午1:01写道：
>
>> Dear Sir,
>> This is what I am getting
xes to ibrav
> using scan_ibrav.x (PW/tools), or by hand if it is easy
>
> hth
>
>
> [1]Comput. Phys. Commun. 182, 1183 (2011)
>
> On 7/16/20 4:10 PM, rekha sharma wrote:
> > Dear Expert Users,
> >
> > It is possible that this question has been answered many
he latest version of 'dev' branch of MCU wasn't properly loaded
> in your case. Can you execute the "git log" in the cloned MCU? That can
> help us to know which branch you are using.
>
> rekha sharma 于2020年7月17日周五 上午3:20写道：
>
>> Sir,
>> I am ru
roblem here
> <https://answers.ros.org/question/164091/rosrun-of-a-working-python-script-fails/>
> :
> by the way, are you running it on a Window?
>
>
> On Thu, Jul 16, 2020 at 12:56 PM rekha sharma
> wrote:
>
>> Now I am getting
>> import-im6.q16: unable to gra
ad time to document
> the codes yet with many new functions.
> Hence, the latest code remains in the dev branch, please:
>
> git clone -b dev https://github.com/hungpham2017/mcu.git let me know if
> you have any other questions. Hung
>
> On Thu, Jul 16, 2020 at 12:40 PM rekha s
e, you can get what you want in the
>> desired format. For example, in a Python interpreter or script:
>>
>> import mcu
>> work = mcu.CELL(cif='conventional.cif')
>> primitive = work.to_prim_cell()
>> work.write_cif(prim_cell, filename='primitive
gt; several different types of materials and of different applications.
>
> Every compound is available in primitive, conventional, computed and
> symmetric unit cell, etc.
> Hope you find this useful.
>
> Regards
> Yuvam Bhateja
>
> On Thu, 16 Jul 2020, 7:40 pm rekha sha
Dear Expert Users,
It is possible that this question has been answered many times before but I
could not find it on the forum.
I have few complex structures and it is not possible to handle on my system
in the conventional form.
Can you please advise any tool that can help me to convert a conven
Hii,
Please correct ndx3 to nqx3.
Best wishes
Rekha
On Sat, Jul 4, 2020, 07:07 Antoine Jay wrote:
> Dear all,
> I would like to plot the band structure obtained with HSE.
> I try the trick proposed by Lorenzo: adding the K points I want to plot
> with weight 0 after the standard list of k poin
Correct,
You must do a convergence test for all input parameters.
Fix a larger value of ecutrho and do a convergence test for ecutwfc. Fix
the final value of ecutwfc and then do convergence test for ecutrho.
Best wishes
Rekha
On Fri, Jul 3, 2020, 16:45 singaravelan T R
wrote:
> Dear all,
> S
Hii,
I am not expert on QE but I can guide you here.
How you can say that 4 4 4 0 0 0 is fit for your scf? In the same way you
can decide for nscf.
I usually do a convergence test for k-mesh with 2X+2, 2X+4,2X+6 and so on,
where X is my starting mesh size, and see whether my required properties
a
Dear Khabbaz,
I am also new to QE but I know how to deal such issues.
The best practice is to have a look at "pw.x input description". Google
this name, open the link and search your keywords. You will see there where
these worlds are existing and accordingly you add these keywords to your
input fi
ll and the atomic positions are correct)
>
> Paolo
>
> On Sun, Apr 19, 2020 at 6:22 PM rekha sharma
> wrote:
>
>> hmm, Sorry.
>>
>> My fault. defined alat=X and a11=X in CELL_PARAMETERS alat
>> Defining alat=1 cured the problem.
>>
>> Thank y
hmm, Sorry.
My fault. defined alat=X and a11=X in CELL_PARAMETERS alat
Defining alat=1 cured the problem.
Thank you very much for your response and inconvenience is regretted.
Best Wishes
Ms. Rekha
___
Quantum ESPRESSO is supported by MaX (www.max-cen
Dear Dr. Paolo,
I am ruing a case and got "fft order too large" error.
I tried with QE version 6.4.1 and 6.5 and error persists.
Then I found the this email where you supplied a patch (frac-patch.diffs).
may I ask you how to apply this patch?
Thank you very much.
Best Wishes,
Ms. Rekha
Fr
Dear Experts,
I want to simulate MoS2 and similar 2D systems with ferromagnetic
calculation with and without SOC in spin-polarised situation and a
collinear ferromagnetic case.
Below is my research that I have done before posting this query here:
example07 tells me to include
lspinorb=.true.
way it should work, as you mentioned above. You can check the volume
> in your output files.
>
> Thanks,
> Rita
>
> Rita Maji
> Research scholar
> School of Physical Sciences
> National Institute of Science Education and Research
> Bhubaneswar, 752050
> Odisha, India
>
Dear All,
Hope you are healthy during this hard time of COVID-19.
I want to do some scf calculations at a slightly larger volume and smaller
volume than the equilibrium volume to compute gruneisen parameter.
I tried with two different approaches to calculate the volume and for both
the cases my
Dear Sir,
May I ask you how to restart thermo_pw calculation?
My job was terminated due to wall time.
My input is
&CONTROL
calculation = 'scf'
etot_conv_thr = 4.00d-04
forc_conv_thr = 1.00d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = '.'
/
and
&INPUT_THER
Thank you Dominik Sir,
Yesterday, I have seen that step-by-step explains from the link and
realised the mistake.
My input parameters "emaxpos, eopreg" was creating the problem.
Now I have a nice plots.
>From the attached file, you can see that trend of the plot is almost
similar.
https://a.uguu.s
Dear Sir
I have tried to plot the electrostatic potential (V) with respect to
vacuum but I see strange behaviour of the plots than what is reported in
literature for other materials. I see that the resulting "V" is not flat in
the vacuum region (plot_num=11 in pp.x). I plot colum 1 vs colum 2 from
f 3000 or it is a
well tested number?
3 # I am dealing a monolayer/bi-layer with a vacumm in z-direction.
How to set this idir? Is it same as edir?
2.59 (awin) # How to set this awin windiow?
Thank you for your support,
Best wishes
Rekha
On Sat, Jan 4, 2020 at 5:43 PM rekha sharma wr
I could finish a test case.
I need to define some variables in qe.in file.
Will get back to you once I finish it.
Thank you sir,
best wishes
Rekha
On Sat, Jan 4, 2020 at 2:08 PM rekha sharma wrote:
> Dear Sir,
> Thanks for your reply.
> It is very useful for me.
> Consider my
Dear Sir,
Thanks for your reply.
It is very useful for me.
Consider my apology for late reply as my computer was not free.
ecutrho 52 is by mistake. actually it is 520 (uspp).
I tried to run calculations for "V" but I could not finish pp.x.
I run pw.x followed by pp.x.
my pp.in is
&inputPP
p
Dear Sir,
Good afternoon and happy new year to all of you.
I am new user here so I need a step by step reply.
Before sending this email I have read the posting rules.
I used Quantum Espresso 6.4.1 compiled with ifort on a 16 core CPU.
Without having any previous experience on any quantum simul
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