Re: [QE-users] How to get Bands of Specific Orbitals (Orbital Contribution)

That graph is generated by script qe-6.5/PP/examples/projected_bands_example/run_example using gnuplot Paolo On Sun, Sep 6, 2020 at 9:23 PM Stephen Zhang wrote: > Hi Everyone, > > I'm trying to replicate the results of example 2 in the > user/qe-6.5/PP/examples/example02/reference. While I

Re: [QE-users] Error in routine davcio (10)?

Thanks Paolo, I thought I solved this problem: previously I had a number of "nested" directories for each surface I wanted to relax, i.e Surface3 was inside Surface 2, which was inside Surface 1, and Surface 1 was inside the master directory. For each directory, I ran relaxation calculations

[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear all, I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x (qe_6.5) runs without any error for the primitive cell, however the "problems computing cholesky" error occurs for running a 2×2×1 supercell (This supercell is created for doping): == . . . atomic

Re: [QE-users] Regarding max_seconds in hp.x code

> Is it enough to put only max_seconds=341000 in the input file and run it with > hp.x? > I used max_seconds=341000 in my input, but my job did not stop smoothly. > Could any one help me with this? Try to reduce max_seconds HTH Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX -

Re: [QE-users] Regarding max_seconds in hp.x code

Restarting this kind of code is always a bit tricky, because it requires checking at any point that all output is consistent and has been correctly written to disk. In my experience, it is so slow that it is preferable to not do restart at all. What I recommend, is learn (from the examples)

[QE-users] Regarding max_seconds in hp.x code

Hello QE users. My running time cluster is 342000 seconds. I want to use the max_seconds option in hp.x to resume my calculation after the running time cluster is finished. Is it enough to put only max_seconds=341000 in the input file and run it with hp.x? I used max_seconds=341000 in my input,

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

> I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x > (qe_6.5) runs without any error for the primitive cell, however the > "problems computing cholesky" error occurs for running a 2×2×1 supercell The most likely cause is that you did a mistake in the atomic position or cell

Re: [QE-users] Regarding max_seconds in hp.x code

Hi Lorenzo, > Restarting this kind of code is always a bit tricky, because it requires > checking at any point that all output is consistent and has been > correctly written to disk. In my experience, it is so slow that it is > preferable to not do restart at all. In HP there is no restart