Re: [QE-users] users Digest, Vol 196, Issue 3

(0.1522) is lower than the experimental value (3.17 ). how can I fix it ( my input file fe.in) ? fe.in <https://drive.google.com/file/d/1Kvz6Tth5XPVk_x7JP7H2x8_FeLydjLBs/view?usp=drive_web> *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Indu

[QE-users] the magnetic moment of iron adatom

(0.1522) is lower than the experimental value (3.17 ). how can I fix it ( my input file fe.in) ? fe.in <https://drive.google.com/file/d/1KhXXa-yr3pV9drZGA4MT0gzAUsZHA07t/view?usp=drive_web> Thank You Best Regards *---* *Imane BEZZAOUI PhD S

[QE-users] law energy of MAE

e/d/11hkb8HJmHp0hcOzzduEH2NVbNGViOM_b/view?usp=drive_web> nscf.in <https://drive.google.com/file/d/1_UrQ9UNv6_9FtRu_ClhIeNdT0uaafZCw/view?usp=drive_web> *-------* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic

[QE-users] About MAE Energy

/view?usp=drive_web> *-------* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *National School of Applied Science. * *University Mohammed First Ou

Re: [QE-users] Problem with convergence

web> ascf.out <https://drive.google.com/file/d/1RB45ffkyIuM8I7ERS0pIu0Tk7ny-xPhB/view?usp=drive_web> *-------* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *National School of Applied Science. * *University Mo

Re: [QE-users] Problem with convergence

Dear Iurri, I used v.6.6 ex.in <https://drive.google.com/file/d/1IoBrFGbtmKBYjh8AiPQ2Li5WaCty9pUe/view?usp=drive_web> *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *National School of A

[QE-users] Problem with convergence

work this my input file ex.in <https://drive.google.com/file/d/130WdaatK1Vo97FK0MEci60IjVIDu-I9p/view?usp=drive_web> *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *National School of A

[QE-users] Effective mass

Dear QE I would calculate the effective masse of the Surface state of Cu(111) How can I find effective mass from band structure? Best Regards *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering

Re: [QE-users] Monolayer calculation

// *---* *Imane BEZZAOUI PhD Student* *---* *Laboratory of Industrial Engineering and Seismic Engineering.* *National School of Applied Science. * *University Mohamed First Oujda, Morocco.* *---* ___ The Quantum ESPRESSO

[QE-users] Monolayer calculation

Dear QE how I choose K-points in scf calculation of monolayer with CELL_PARAMETERS angstrom 6.7882251740 0.00 0.00 0.00 11.7575511932 0.00 0.00 0.00 8.5425634384

[QE-users] STM image

Dear QE i would simulate STM image (7cu.ps) for adatom Cu on Cu(111) with Cu(111) 7 layers but didn't visualize adatom on stm image those my input files 7cu.ps cu-cu.in

Re: [QE-users] How to determine the ei(i) and x0(i)

Dear Lorenzo which paper you can explain to me more I didn't find any documentation on how do you get STM image using quantum espresso. Best regards; ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the

[QE-users] How to determine the ei(i) and x0(i)

Dear QE developers I would plot the STM image 2D (iflag=2) using pp.x and I would like to plot it with plotrho.x (output_format=2) so is necessary to set the ei(i) and x0(I) and nx and nx. I already based with PP/examples/ but I didn't understand how they set ei(i) and x0(I) and nx and nx

[QE-users] STM image using pp.x

Dear QE I am trying to learn about calculating STM image with constant current mode with pp.x. The following is the input from the example03 of pp.x. how I can calculate e1(1) and x0(I) and heightmin and heightmax /// e1(1)=7.0, e1(2)=0.0, e1(3)=0.0 e2(1)=0.0, e2(2)=7.07107, e2(3)=0.0

Re: [QE-users] How to define boxes for LDOS calculation?

Dear Guido Fratesi, I really appreciate for your reply,which helps me a lot in understanding Local DOS, thank you very much, I beg to be excused, I have another question. In example: /PP/examples/example03/ , he defined the Boxes for the first vacuum layer and the second vacuum layer and each

Re: [QE-users] How to define boxes for LDOS calculation?

Dear Guido Fratesi, thank you for your replay, I tried to check my pw output I didn't understand how I get those parameters and I didn't find any documentation that explains more this step, I try to start with the example of /PP/examples/example03/. but didn't work here is my input for

[QE-users] How to define boxes for LDOS calculation?

Dear All, I want to calculate Local density of states using quantum espresso. As to my knowledge, this can be done using "Projwfc.x" in which we need to define boxes for LDOS. My query is to how to define the boxes? what are 'Irmin', 'irmax' and how to set those values ?

[QE-users] Fwd: LDOS

-- Forwarded message - De : imane BEZZAOUI Date: ven. 16 déc. 2022 à 20:59 Subject: LDOS To: Dear QE users, I would calculate the LDOS of Cu-Cu(111) with 18 layers I used projwfc.x for that I set the parameter "tdosinboxes <https://www.quantum-espresso

[QE-users] LDOS

Dear QE users, I would calculate the LDOS of Cu-Cu(111) with 18 layers I used projwfc.x for that I set the parameter "tdosinboxes =.true.". I based the PP/examples/example03/ directory my question is : how i chose

Re: [QE-users] the magnetic anisotropy energy

molecular spintonics reality (video) > <https://youtu.be/7sadnJKS3X4>. > ------ > > -- > *De :* imane BEZZAOUI > *Envoyé :* vendredi 16 décembre 2022 15:23:36 > *À :* BARRETEAU Cyrille; users@lists.quantum-espress

Re: [QE-users] the magnetic anisotropy energy

Dear Cyrille, Thank you for the information. Can you guide me or tell me the steps how to calculate the LDOS using pp.x , I didn't find any tutorial in the quantum espresso guide. thank you. Le ven. 16 déc. 2022 à 14:20, imane BEZZAOUI a écrit : > Thank you very much. > > > Le

Re: [QE-users] the magnetic anisotropy energy

with pseudopotential? Thank you. lounis2006.pdf <https://drive.google.com/file/d/15DsRV41vQFmDEOtaKDCcb6cXvp-thBOq/view?usp=drive_web> Le jeu. 15 déc. 2022 à 15:48, imane BEZZAOUI a écrit : > Dear Cyrille, > > Thank you for the information. I'm gonna try. > > I beg to

[QE-users] the magnetic anisotropy energy

Dear Cyrille I would calculate the magnetic anisotropy energy (MAE) as a function of the number of atomic layers N using the force theorem in quantum espresso for Fe/Au(111). I already, know the steps of how to calculate it, but how do I get the right magnetic anisotropy energy .there are

[QE-users] calculate LDOS of the surface using quantum Espresso

Dear All, (PDOS) calculate the different contributions of the different orbitals (spdf). The local density of states (LDOS) shows the total DOS of each element in the system. Quantum Espresso doesn't have the option to calculate the LDOS so I calculate the PDOS. My question: the calculation of

[QE-users] LDOS

Dear QE users, How can I visualize the LDOS (The local density of states) in Quantum espresso? ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military

[QE-users] Band structure

Dear QE I would calculate in 2D the k-point (M-G-K) of the First Brillouin zone of the (111) surface to calculate the band structure of Cu(111) I use the lattice parameter a=3.62 A found from QE calculation how can I find the coordinates of the points M-G-K manually? Best

[QE-users] Surface band structure

Dear All, I am interested in calculating the surface band structure using QE and I am also familiar with how to calculate the band structure of bulk material. My question is I plotted the structure band of the surface (111) I got energy degeneracy as shown in the figure. how I can solve it

Re: [QE-users] users Digest, Vol 183, Issue 13

Though it seems one band energy (degeneracy) at a particular K-point. i want, energy values can be different for another values of kpoints Le lun. 17 oct. 2022 à 15:19, imane BEZZAOUI a écrit : > Dear Cyrille; > > thank you for responding ; > > Usually, when plotting the

Re: [QE-users] users Digest, Vol 183, Issue 13

e two surface states? > This is just because you have a slab with 2 surfaces hence you double the > number of surface states! And since your slab is very thin the states > interacts and split.. > In Au(111) the Shockley states are in fact very much delocalized and you > need many layers

[QE-users] the band structure of Au(111)

Dear all I would ask you when I plot the band structure of Au(111) with 7 layers to get the Shockley states and I want to add more layers But as in the graph below, I obtained the band as two separate curves instead of obtaining only one. au7layers.png

[QE-users] surface band structure of Au(111)

Dear All, I am interested in calculating the surface band structure and I am also familiar with how to calculate the band structure of bulk material. My questions are: 1) How does the surface band structure calculation differ from a bulk calculation? 4) how I choose my k-points high symmetry