suggestion will be greatly appreciated!
Excuse me for writng in the QE forum. I saw that the QHA forum has become
obsolate
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro
ry for the inconvenience.
>
> kind regards
***
But, it seems that the google drive link is no longer working.
Please help me in this case
With regards,
Sitangshu
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Ass
Thanks for your quick reply!
Regards,
On Mon, May 7, 2018 at 12:52 PM, Lorenzo Paulatto wrote:
> On 07/05/18 07:58, Sitangshu Bhattacharya wrote:
>
>> Dear Sir,
>>
>> I am trying to compile QE 6.2.1 with d3q-1.1.3-qe6.2. However I am
>>
> Hello, I repeat her
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> —
> Stefano Baroni - Trieste — http://stefano.baroni.me
>
>
>
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espress
ations=fixed, the charge densities are not properly
calculated and produces error in the HOMO LUMO energy positions.
I am clueless to what is happening! I would be glad for any response!
With regards,
Sitangshu Bhattacharya
IIIT-Allahabad, India
******
Sitangs
Sorry for the typo: I meant a "collinear". And the cell consist of two same
atoms.
Regards,
Sitangshu
On Sun, Nov 10, 2019 at 5:22 AM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear QEusers,
>
> Recently, I came across the force theorem concept (Phys.
t; Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Inform
Dear QE people,
Is there a way to study Anderson localization in say, 2D systems, using QE?
I want to see how the resistance behaves under dominant Anderson
localization.
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor
Thank you Prof. Marzari. It wont be an easy task... but I will try!
On Tue, Dec 13, 2016 at 9:45 AM, Nicola Marzari
wrote:
> On 13/12/2016 18:39, Sitangshu Bhattacharya wrote:
> > Dear QE people,
> >
> > Is there a way to study Anderson localization in say, 2D systems, usin
ct: Re: [Pw_forum] Physics of Anderson Localization
>
> On 13/12/2016 18:39, Sitangshu Bhattacharya wrote:
> > Dear QE people,
> >
> > Is there a way to study Anderson localization in say, 2D systems, using
> QE?
> > I want to see how the resistance behaves under
rions? I was
wondering if there is any script available for that...?
Wth regards,
**
Dr. Sitangshu Bhattacharya
Assistant Professor,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Inform
a?
Can you suggest me which file I should be looking into?
With regards
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication E
t; Kanak Datta
> Graduate Student
> Electrical Engineering and Computer Science
> University of Michigan, Ann Arbor
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
> Thanks
> Kanak
>
> ___
> Kanak Datta
> Graduate Student
> Electrical Engineering and Computer Science
> University of Michigan, Ann Arbor
>
> On Sun, Apr 16, 2017 at 8:24 AM, Sitangshu Bhattacharya <
> sitang...@iiita.ac.in> wrote:
&g
Another point to add: Why you are using so many bands. Your region of
interest should be around the gap.
Regards,
On Mon, Apr 17, 2017 at 9:29 AM, Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear Kanak,
>
> Sometimes this error also gets generated when you
d for your response.
Regards,
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Information
forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Information Technology-
-nk, -nt and -nd for the system with 40 processors and 256 GB RAM.
> thanks
> Amar
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
****
0 0
>
>
> ###PHONONS ##
>
> phonons of hBN
> &inputph
> tr2_ph=1.0d-14,
> prefix='hbn',
> amass(1)=14.007,
> amass(2)=10.810,
> outdir='/localdis
Sorry: Highest (not lowest converged...)
On Tue, Dec 12, 2017 at 10:43 AM, Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear Francesco,
>
> As far as I understood, smearing is probably creating you a problem. This
> is preferably used when you deal with metalli
1
1, the VBM changes to -x/2 while the CBM is at x/2.
My question is can I change this back into 0 and x level?
With regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal
g list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communi
ere is no symmetry information. In stead, there is only two “?” marks.
>
>
>
> Any hint for this problem could be very welcome.
>
>
>
> Best regards
>
> Zhishuo Huang
>
>
>
> ___
> Pw_forum mailing list
>
duardo Menendez Proupin
> University of Chile
>
> ------ Mensaje reenviado --
> From: Sitangshu Bhattacharya
> To: PWSCF Forum
> Cc:
> Bcc:
> Date: Sat, 6 Jan 2018 22:47:40 +0530
> Subject: Re: [Pw_forum] If one atom is heavy, another is lighter, what
> type
8, 2018 at 5:16 AM, Sitangshu Bhattacharya <
> sitang...@iiita.ac.in> wrote:
>
>> Dear Zhishuo,
>>
>> Check your scf report file. This same mode symmetry should be mentioned
>> there. If it is there, replace with a proper pseudo. These things comes
>>
R to a different value. Compare the lattice constants with
the available experimental data.
Regards,
Sitangshu
On Tue, Jan 9, 2018 at 5:49 PM, 黄志硕 wrote:
> Dear Prof. Sitangshu Bhattacharya,
>
>
>
> Thank you for your reply. But what do you mean by ‘scf report file’? Is it
> the
dependent Gr\..uneisen parameter at a fixed
volume.
Can you please guide me on this.
I also saw an average Gr\..uneisen parameter as function of temperature.
What is the difference between these two.
Thanks and regards,
**
Sitangshu Bhattacharya, Ph.D
Dear Sir,
I was wondering if there is a way to figure out/recognize the band
inversions in topological semiconductors under spin-orbit effect using
ab-initio mechanism?
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor
,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
Thank you Peitro, but the link only tells about nvhpc. I couldn't get the
pgi compilers there...
Regards,
Sitangshu
On Sun, Oct 18, 2020 at 12:14 PM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear all,
>
> I am in search of a pgi compiler V20+ to run QE on a V
configure: error: in `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2':
configure: error: Couldn't find libcuda
On Sun, Oct 18, 2020 at 12:50 PM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Thank you Peitro, but the link only tells about nvhpc. I couldn't
Dear Louis, many thanks for your help, I am attaching the log file...
Regards
Sitangshu
On Tue, Oct 20, 2020 at 8:33 PM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Hi Peirto, I tried to run the QE config file after installing the pgi
> compiler (20.9). It seems tha
Dear Louis,
Thanks for your suggestion. I made the changes as you suggested, but some
other compiling error in line 92 is constantly appearing.
I am attaching the config.log file for you to check please...
Regards,
Sitangshu
On Tue, Oct 20, 2020 at 9:06 PM Sitangshu Bhattacharya <
sit
directory
`/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2/UtilXlib'
make: *** [libutil] Error 1
Please suggest...
With regards,
Sitangshu
On Thu, Oct 29, 2020 at 11:13 AM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear Louis,
>
> Thanks for your sug
1 and will let you know soon.
Thanks!
Sitangshu
On Mon, Nov 2, 2020 at 12:22 PM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Hi Paulo and Louis,
> Thanks for your advice, I got the config done with this!:
>
> module load codes/cuda/10.2
> module load compilers
ly admired!
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology
r!
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211
Dear Students,
Just a gentle reminder, in case you forgot to apply...
Regards
Sitangshu
On Thu, 31 Dec 2020 at 1:58 PM, Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Dear students!
>
> There is a PhD position available in the area of ab-initio nonlinear
r.x for thermo_pw is 'simple'. The
manual/tutorial files of thermo_pw do not say how to change the default
values like the above ones.
With regards,
******
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Ele
ot able to
guarantee that all other processes were killed!
Any solutions?
Regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Com
Typo: Sorry, the cuda version after doing nvcc -V shows 12.1 and I have
V100 cards.
On Fri, Apr 12, 2024 at 12:15 AM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Hi,
>
> I am getting some mpi error while executing the GPU version of QE 7.3.1. I
> have used the fol
egards,
Sitangshu
--
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-All
2021. If you wish to apply, here is the link:
https://www.iiita.ac.in/downloads/announcements/uploads/FINAL%20Advertisement%20for%20PG_PhD%20Admission%20(4)898.pdf?fbclid=IwAR0sDRivq1OpAGrsLHMjFJkZ1_O_WD1sVJejGoIITG6laXf0zNcDJnbt6rg
Best regards,
******
Sitan
forthcoming MAX sessions Yambo tutorials.
Location: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC
<https://github.com/SitangshuIIITA/Automatic-Quantum-Espresso-to-YAMBO-scripts-in-HPC>
Learn carefully [image: :)]
Regards,
Sitangshu
--
**
Sit
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