[QE-users] Structural stability problem

Dear QE users, When I optimized the structure of a heterostructure (containing about 130 atoms),it does converges as expected,and there is basically no problem with the atomic structure.The convergence threshold I used was etot conv thr: 2.0D-4 forc_conv_thr:2.0D-3.By comparing with the

[QE-users] Self-consistency does not converge

Dear QE users, I am trying to optimize the adsorption system that contain Fe2O3 substrate and single-layer graphene.Firstly,I tested the conventional unit cell of Fe2O3 and obtained results close to the experimental data,these results include band gaps、lattice constant and magnetic moment.Then

Re: [QE-users] Optimization does not converge

Dear Dominik Thank you very much for your reply.In fact, I added a hydroxyl group above the graphene sheet to build a simple hydroxylated graphene model,and the oxygen atom is directly above the carbon atom and the distance is about 1.45 angstroms.I want to know why I need to do spin

[QE-users] Optimization does not converge

Dear QE users, I am trying to optimize a single-layer graphene connected to a hydroxyl group.After 48 scf cycles,the optimization result has never reached the convergence value,the force of some atoms is always greater than the convergence threshold.But when I connect an epoxy group instead of

[QE-users] Total force does not coverge

Dear QE users, I am trying to optimize the adsorption system that contain Fe(110) substrate and single-layer graphene connected to an oxygen atom.I got the total force and the energy like this.At first, everything was fine,but after 0.006846 the total force began to increase ,causing the total

[QE-users] Question about optimizing the lattice constant of iron

0.5001 0.5001 K_POINTS automatic 8 8 8 0 0 0 The result: CELL_PARAMETERS (alat= 5.41671099) 0.987418499 0.0 0.0 0.0 0.987418499 0.0 0.0 0.0 0.987418499 Gui Wei School of Mechanical Engineering

Re: [QE-users] Superposition of 2Pz orbital's states

Dear Thomas Brumme, Thank you very much for your help, my problem has been solved. Gui Wei School of Mechanical Engineering，Chongqing University, China -原始邮件- 发件人:"Thomas Brumme" 发送时间:2018-12-12 22:17:24 (星期三) 收件人: "Quantum Espresso users Forum" , "IOR

Re: [QE-users] Superposition of 2Pz orbital's states

Hi, Thanks for your reply. When I use your method,I got the same result as before.That is two columns of data:E (eV) pdos(E),Where pdos(E)contains the sum of three items:Pz,Px,Py.But my purpose is to only sum the Pz orbital's states of each atom. Gui Wei School of Mechanical Engineering

[QE-users] Superposition of 2Pz orbital's states

) pdos(E) pdos(E).But what I care about is the result of superposition of 2Pz orbital's states.Is there any easy way to quickly count the data I want? Gui Wei School of Mechanical Engineering，Chongqing University, China___ users mailing list users

[QE-users] How to describe the covalent interactions

Hi What analytical methods can be used to qualitatively or quantitatively describe the covalent interactions between atoms in different functionalized graphene/metal substrate heterostructures?Integrate the hybrid peak of PDOS？The width of pseudogap of TDOS？ Bader charge population

[QE-users] Loewdin charges problem

Hi I am trying to calculate the charge transfer from graphene to iron.Firstly,I perform structural optimization calculation of Gr/Fe(110) system(1 Gr layer and 2 iron layer) and get optimized atomic coordinates.Secondly,I perform scf calculation and then use program projfwc.x to calculates the

[QE-users] How to relax Fe(110) surface

Hi, When I relax Fe(110) surface ( 2 iron layers, the bottom layer is fixed),the caculation stoped with:convergence NOT achieved after 200 iterations.But when I add ‘nbnd=380' in the input file,the caculation end with :Total force = 0.001689 Total SCF correction = 0.001787 SCF correction

[QE-users] problem in relaxtion

Hi, When optimizing the Fe（110）surface( two layers,a total of 60 atoms,the bottom layer is fixed),I found that it can not converged.I added a command:nbnd=380(the number of electrons is 480),and get a strange result: Total force = 0.001442 Total SCF correction = 0.000399 SCF