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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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9/26/25

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.

9/26/25

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

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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

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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

Jan 9

QE error: "Error in routine electrons (1): charge is wrong: smearing is needed"

hi I am trying to compute the band gap of a perovskite material using an SCF calculation in Quantum

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QE error: "Error in routine electrons (1): charge is wrong: smearing is needed"

hi I am trying to compute the band gap of a perovskite material using an SCF calculation in Quantum

Jan 9

shamik chakrabarti, KK M3

Jan 6

comparison of ibrav =8 & ibrav=0

---------- Forwarded message --------- From: shamik chakrabarti <shamik1...@gmail.com> Date

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comparison of ibrav =8 & ibrav=0

---------- Forwarded message --------- From: shamik chakrabarti <shamik1...@gmail.com> Date

Jan 6

shamik chakrabarti, … M SK19

Jan 6

Nothing is written in the working directory

I am sorry. i cannot answer this and i am also recently started using QE. May be some experts be able

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Nothing is written in the working directory

I am sorry. i cannot answer this and i am also recently started using QE. May be some experts be able

Jan 6

KK M, … abd el ali el omrani16

Jan 3

vc-Relax issue not converging

hi now i made a fresh slab model with 3 layers. (earlier i made only one atomic layer so its not a

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vc-Relax issue not converging

hi now i made a fresh slab model with 3 layers. (earlier i made only one atomic layer so its not a

Jan 3

Monika S, KK M4

Jan 2

Regarding-how to find the radius the element

to find radius you check in google each atoms has some radius. why do u need DFT study for this?

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Regarding-how to find the radius the element

to find radius you check in google each atoms has some radius. why do u need DFT study for this?

Jan 2

12/16/25

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,

12/16/25

9/26/25

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

9/26/25

KK M, … belfodil abdelhafid5

9/21/25

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

9/21/25

5/13/25

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

5/13/25

KK M, … M SK4

5/13/25

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.

5/13/25

4/24/25

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

4/24/25

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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