Re: [QE-users] QE GPU ORTE_ERROR problem

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

[QE-users] QE GPU ORTE_ERROR problem

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 Communication

[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x

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, Electronic Structure Theory Group

[QE-users] New Automatic QE-->Yambo Codes version 1.0

in 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

[QE-users] 02 Fully funded (including international travels) PhD positions under me in the area of density functional theory

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

Re: [QE-users] 01 PhD position available in ab-initio non-linear spectroscopy

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

[QE-users] 01 PhD position available in ab-initio non-linear spectroscopy

egards, ** 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 India Tel

Re: [QE-users] information about PGI compiler v20+ download

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/pgi/

Re: [QE-users] information about PGI compiler v20+ download

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 sugge

Re: [QE-users] information about PGI compiler v20+ download

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

Re: [QE-users] information about PGI compiler v20+ download

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

Re: [QE-users] information about PGI compiler v20+ download

... no 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 get the > p

Re: [QE-users] information about PGI compiler v20+ download

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 V10

[QE-users] information about PGI compiler v20+ download

, ** 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

[QE-users] Band inversion using ab initio

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

Re: [QE-users] Magnetic anisotropy energy in magnetic insulators

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.

[QE-users] Magnetic anisotropy energy in magnetic insulators

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 ** Sitangshu Bhattacharya (সিতাংশু

Re: [QE-users] Installing on Mac

://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-espresso.org/m

[QE-users] Bug issue : 2D cut-off computation in thermo_pw

-- ** 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

Re: [QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk'

Thanks for your quick reply! Regards, On Mon, May 7, 2018 at 12:52 PM, Lorenzo Paulatto <paul...@gmail.com> 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 >>

[QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk'

e 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 A

[QE-users] QHA Error: from find_min_mur_pol : error # 1 minimum not found

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

[Pw_forum] Confusion on Quasi-Harmonic Approximation calculation

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

Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

onstants with the available experimental data. Regards, Sitangshu On Tue, Jan 9, 2018 at 5:49 PM, 黄志硕 <zhishuohu...@gmail.com> wrote: > Dear Prof. Sitangshu Bhattacharya, > > > > Thank you for your reply. But what do you mean by ‘scf report file’? Is it > the output file of

Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

calculation > > On Mon, Jan 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.

Re: [Pw_forum] If one atom is heavy, another is lighter, what type of pseudo potentials should be used ?

t; > Best regards, > Eduardo Menendez Proupin > University of Chile > > -- Mensaje reenviado -- > From: Sitangshu Bhattacharya <sitang...@iiita.ac.in> > To: PWSCF Forum <pw_forum@pwscf.org> > Cc: > Bcc: > Date: Sat, 6 Jan 2018 22:47:40 +0530 &g

Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

gt; two-fold modes have the same problem), which seem to be E_g (or E_u) mode, > there is no symmetry information. In stead, there is only two “?” marks. > > > > Any hint for this problem could be very welcome. > > > > Best regards > > Zhishuo Huang > > > > ___ > P

Re: [Pw_forum] If one atom is heavy, another is lighter, what type of pseudo potentials should be used ?

__ > Pw_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, Departmen

[Pw_forum] Making valance band maximum to align at 0 level

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

Re: [Pw_forum] Phonons in 2D boron nitride

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 me

Re: [Pw_forum] Phonons in 2D boron nitride

', > amass(1)=14.007, > amass(2)=10.810, > outdir='/localdisk1/delodovici', > fildyn='phonons.dyn', > ldisp=.true., > nq1=10, > nq2=10, > nq3=1, > / > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org &g

Re: [Pw_forum] Computational Speed for pw.x

some typical values for -np, > -ni, -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 > -- *

Re: [Pw_forum] Computational Speed for pw.x

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 Communication Engineering,

Re: [Pw_forum] why k point parallelization -npool is so slow?

___ > Pw_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,

[Pw_forum] image parallelization in dvscf and elph

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

Re: [Pw_forum] Cholesky error in higher number of bands

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

Re: [Pw_forum] Cholesky error in higher number of bands

; > 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>

Re: [Pw_forum] Cholesky error in higher number of bands

___ > 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_fo

[Pw_forum] Machinery behind QE pw computation

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 Engineering

[Pw_forum] Bethe-Salpeter equation and trion

? 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 Information

Re: [Pw_forum] Physics of Anderson Localization

PWSCF Forum > Subject: 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

Re: [Pw_forum] Physics of Anderson Localization

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 <nicola.marz...@epfl.ch> wrote: > On 13/12/2016 18:39, Sitangshu Bhattacharya wrote: > > Dear QE people, > > > > Is there a way to study Anderson loca

[Pw_forum] Physics of Anderson Localization

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

Re: [Pw_forum] Negative Phonon Frequencies - Numerical instability or unstable structure

ist > 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, In