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Welcome to the New Group of QE to share and help others to progress in research.

Thank you.

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Sep 26

Good news. online-free DFT course with Hands on session with Quantum Espresso starts in Sept 2020

Please see the below email sent earlier. next batch just started. please join its good course.

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Good news. online-free DFT course with Hands on session with Quantum Espresso starts in Sept 2020

Please see the below email sent earlier. next batch just started. please join its good course.

Sep 26

7/29/20

We have groups- Gaussian, LAMMPS, VASP, Quantum Espresso

Hi all, we have the following groups (URLs given below) as well to join and help each other and also

unread,locked,

We have groups- Gaussian, LAMMPS, VASP, Quantum Espresso

Hi all, we have the following groups (URLs given below) as well to join and help each other and also

7/29/20

7/9/20

Invite your friends-to this NEW GROUP

Hi all as this is new group and we need more members learners and experts as well, to support each

unread,

Invite your friends-to this NEW GROUP

Hi all as this is new group and we need more members learners and experts as well, to support each

7/9/20

KK M, abd el ali el omrani10

6:48 AM

vc-Relax issue not converging

hi thanks. Maybe by mistake while copying in the email, it might have been copied twice. but i am

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vc-Relax issue not converging

hi thanks. Maybe by mistake while copying in the email, it might have been copied twice. but i am

6:48 AM

shamik chakrabarti, KK M9

Dec 24

Nothing is written in the working directory

Ok Sir, thank you so much for your support! :) with regards, On Wed, 24 Dec 2025 at 11:05, KK M <

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Nothing is written in the working directory

Ok Sir, thank you so much for your support! :) with regards, On Wed, 24 Dec 2025 at 11:05, KK M <

Dec 24

Dec 16

Fwd: my vc-relax is not converging any help please?

---------- Forwarded message --------- From: KK M <kkmwo...@gmail.com> Date: Tue, Dec 16,

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Fwd: my vc-relax is not converging any help please?

---------- Forwarded message --------- From: KK M <kkmwo...@gmail.com> Date: Tue, Dec 16,

Dec 16

Sep 26

QE-help to cross check results

Hi all, This is a general question regarding my first attempt at calculating the band gap of the

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QE-help to cross check results

Hi all, This is a general question regarding my first attempt at calculating the band gap of the

Sep 26

KK M, … belfodil abdelhafid5

Sep 21

Welcome Le dim. 21 sept. 2025 à 12:05, KK M <kkmwo...@gmail.com> a écrit : thank you. On Sun

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Welcome Le dim. 21 sept. 2025 à 12:05, KK M <kkmwo...@gmail.com> a écrit : thank you. On Sun

Sep 21

May 13

SCF not converging for Bands

Hi all, i am doing a band structure calculation for perovskite. this is first time doing with QE for

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SCF not converging for Bands

Hi all, i am doing a band structure calculation for perovskite. this is first time doing with QE for

May 13

KK M, … M SK4

May 13

Test Message to check if members receiving this?

thank you. Regards Sri On Tue, May 13, 2025 at 1:30 PM Hafiz Muhammad Rizwan Ahmad <rizwanfuuast.

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Test Message to check if members receiving this?

thank you. Regards Sri On Tue, May 13, 2025 at 1:30 PM Hafiz Muhammad Rizwan Ahmad <rizwanfuuast.

May 13

Apr 24

Issue with bands.x: Error when using constrained magnetization

Dear Quantum ESPRESSO Team, I hope this message finds you well. I am currently working on band

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Issue with bands.x: Error when using constrained magnetization

Dear Quantum ESPRESSO Team, I hope this message finds you well. I am currently working on band

Apr 24

12/18/24

basic QE job run sample please- URGENT

hi i want to run a sample job with QE for geometry optimisation and get optimised structure. Can

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basic QE job run sample please- URGENT

hi i want to run a sample job with QE for geometry optimisation and get optimised structure. Can

12/18/24

wizard S, … KK M16

12/17/24

applying Strain to find changes in bandstructure

But how would i know that its strained? Does this also changes atomic position cordinates? On Sun,

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applying Strain to find changes in bandstructure

But how would i know that its strained? Does this also changes atomic position cordinates? On Sun,

12/17/24

8/14/24

Conversion of Wavefuction files to charge-density.hdf5

I found out that pp.x from quantum espresso does not directly read the wfc.hdf5 files but requires a

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Conversion of Wavefuction files to charge-density.hdf5

I found out that pp.x from quantum espresso does not directly read the wfc.hdf5 files but requires a

8/14/24

5/22/24

3D-RISM installation in quantum espresso

How to install 3D-RISM in quantum espresso?

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3D-RISM installation in quantum espresso

How to install 3D-RISM in quantum espresso?

5/22/24

5/9/24

oxidation reaction computation

hi all, can anyone suggest how to compute oxidation or reacting with oxygen by a layered material

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oxidation reaction computation

hi all, can anyone suggest how to compute oxidation or reacting with oxygen by a layered material

5/9/24

Valeria Lippitt

12/6/23

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