[QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?

Hi Everyone, I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's version of pw.x is several times faster than qe-6.7 when performing scf and nscf runs. Both were configured for parallel runs using openmpi.

Re: [QE-users] "Re2: Convergence Issues?"

Thank you all for your suggestions. I think the best move would be to increase the smearing value until I achieve convergence. I also wanted to ask, but would mixing = 'local-tf' be a good mixing method for this system? The crystal has been confirmed experimentally to be a metal, and I the

[QE-users] Convergence Issues?

Hi Everyone, I'm currently having issues achieving convergence for my SCF calculations with SOC on nickel intercalated TaSe2. Since it is a metal, I've tried increasing the total number of bands and that didn't really work. I've also tried using local Thomas Fermi mixing due to address its

[QE-users] Choosing the Right Number of Bands for Wannier90

Hi Everyone, I'm struggling on choosing a value for the correct number of bands (num_bands) and number of wannier functions (num_wan). Is there a systematic way of finding these values? I've typically use the outputs for scf calculations as my reference, but from the examples, these don't always

[QE-users] Internal Problem with K-Points?

Dear Quantum Espresso community, I'm currently trying to wannierize the wavefunctions for Co3Sn2S2 in my calculations. To do so I must perform scf and nscf calculations, and for the nscf calculations I must input the individual k-points in the crystal representation. Unfortunately when I do this

[QE-users] EPW Electron Linewidth

Hi Everyone, I've recently done electron-phonon coupling calculations using EPW and I was curious about the format of the electron linewidth file. For example, this is the start of the output. # Electron linewidth = 2*Im(Sigma) (meV) # ik ibnd E(ibnd)

[QE-users] Location of Electron Self Energy Storage (EPW)

Hi Everyone, I'm currently using epw.x to calculate the electron self-energies and I'm having trouble finding where those energies are stored in the outputs. Could someone give me a heads up on where they are? Thanks, Stephen -- *University of California, Berkeley* *Department of Letter and

[QE-users] Finding Extremal Areas in Fermi Surface

Hi Everyone! I've recently ran a few of my first fermi surface calculations for the crystal La(SiIr)2, but in order to compare it to experimental data (landau oscillations of the physical crystal), I need to find regions where dS/dn is zero, where n is the k-space vector of the magnetic field and

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

Hi Everyone, I'm trying to replicate the results of example 2 in the user/qe-6.5/PP/examples/example02/reference. While I successfully plotted the fermi surface following the directions of README, can anyone please help me figure out how they plotted the band structures of specific orbitals

Re: [QE-users] local magnetic moment zero.

the electrons you'll need. Stephen On Fri, Sep 4, 2020, 11:58 PM Poonam Kaushik wrote: > Dear Stephen Zhang, > Thank you so much for your response. > If this is the case, then will it create a problem in the rest part of the > calculations? > Should I need to change my pseudopot

Re: [QE-users] local magnetic moment zero.

Hi, I had a similar problem too with lda calculations. You want to confirm that your pseudopotential files have all the electrons necessary for non zero magnetic moment. When I was getting zero magnetic moment, it was due to the fact that a few of my pseudopotential files were missing electrons

[QE-users] K-Point Grid for Larger Crystals

Hi Everyone, I just wanted to ask about the sort of k-point grids one would use for larger crystals (about 20 basis atoms). I've tried experimenting with different k-point densities with the crystal Co3Sn2S2 (7 basis atoms), and found that increasing the k-point grid density for scf calculations

Re: [QE-users] Magnetization Keeps Converging to Zero in vcrelax

t helps > > Martin Matas > Ph.D. student > University of West Bohemia > > > Pátek, Srpen 07, 2020 07:40 CEST, Stephen Zhang > napsal: > > > Hi everyone, > > > > Recently for many of my vc-relaxation calculations, the total > magnetization > >

[QE-users] Magnetization Keeps Converging to Zero in vcrelax

Hi everyone, Recently for many of my vc-relaxation calculations, the total magnetization of the crystal keeps falling to zero. I know this is not correct since the non-zero magnetization has been verified by others and this fall off to zero has been happening for several compounds I've tried.

[QE-users] Modifying the NSX?

Hi everyone, I'm trying to do a relaxation calculations with 15 atom types, however, I run into the error ntyp too large, increase NSX I understand you have to change the error condition to to be larger than 10 and recompile QE in order to avoid this error and run the calculation. However are

[QE-users] pw.x Bands Calculation not Converging for Ba4Sn9Bi3

Hi everyone, The compound Ba4Sn9Bi3 is rather complex, with 32 atoms in the unit cell. I've tried a couple ways to make the calculation converge, setting the mixing_beta = 0.2, decreasing the k point count to just 6 total k-points, as well as increasing the degauss value, degauss = 0.1, but to no

[QE-users] Very Complex Crystal?

Hi Everyone, I have a compound that has 56 atoms in the unit cell, and my computer cannot really seem to handle the computation load. Is there any advice anyone could give to lighten up the load? I've pasted my input file below. calculation = 'vc-relax' prefix = 'TaCuO' outdir =

[QE-users] Non-converging vc-relaxation calculation

Hi everyone, I've encountered the issue of my vc-relax calculation not converging. Here is my input, calculation = 'vc-relax' prefix = 'CoSnS' outdir = './outdir' pseudo_dir =

Re: [QE-users] Plotting Spin up and Spin down bands?

structures calculated in the link here https://www.nature.com/articles/s41467-018-06088-2.pdf. Look for spin up only On Mon, Jul 13, 2020 at 10:53 AM Stephen Zhang wrote: > > Hi Mona, > > Thank you for your response, I'll give it a try and let everyone know what > happens! > &g

Re: [QE-users] Plotting Spin up and Spin down bands?

amin > > Graduate student > > Center for simulational physics > > University of Georgia > > -- > > Email:mon...@uga.ed u > > > Message: 2 > Date: Sun, 12 Jul 2020 17:19:10 -0700 > From: Stephen Zhang > To: user

Re: [QE-users] Units for {crystal_b} Configuration

Thank you Pietro, this has been very helpful On Sat, Jul 11, 2020 at 12:06 PM Pietro Delugas wrote: > > Dear Stephen Zhang > > crystal_b for positions is meaningless, it is used only for specifying > K-POINTS paths in band structure calculations, that's why the program > gets

[QE-users] Plotting Spin up and Spin down bands?

Hi everyone, Does anyone know how to plot separate spin up and spin down bands after doing a bands calculation for pw.x? After running bands.x I get the error The bands code with constrained magnetism has not been tested Does anyone know any work around? Thanks

[QE-users] How to use plotband for spin polarized calculations?

Hi Everyone, I'm currently doing a ferromagnetic spin polarized band structure calculation for Co3Sn2S2. When trying to plot the bands, I receive this error The bands code with constrained magnetization has not been tested Is there anyway that I can plot the bands for each spin separately as a

[QE-users] Units for {crystal_b} Configuration

Hi Everyone, I am currently running relaxation computations with quantum Espresso, and I am unsure what the units are for the {crystal_b} configuration when determining the positions of the atoms, below is my input. I am assuming that celldm(1) is in angstrom, however on xcrysden, it says that