[QE-users] Absorption spectra for systems with unpaired electrons (Yang Liu)
Dear all I am wondering if I can calculate the absorption spectra for systems with unpaired electrons, e.g. O2 molecule, in QE. It seems that the TDDFT modules (both turbo_lanczos and turbo_davidson) do not handle spin-polarized calculations, the GWW module don't either. Could you please help me on this? Thanks & Regards ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] [SPAM] phonon band projection on atom
I've added an example on how to do the plot in the MgO example of the D3Q code, note that it is not necessary to use any of the "anharmonic" features. You will find it here: https://github.com/anharmonic/d3q/tree/main/Examples/MgO (https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-31970fed7...@getmailspring.com/0?redirect=https%3A%2F%2Fgithub.com%2Fanharmonic%2Fd3q%2Ftree%2Fmain%2FExamples%2FMgO=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) i.e. you can get the phonon dispersion using d3_r2q.x and d3_q2r.x as shown in the script, than plot the projected dispersion using the plot-projected.gp script for gnuplot. This is actually the most tricky part, it may require some thinking especially if you have more that 2 species. It should work without any code modification with the d3_q2r.x and d3_r2q.x codes that are included in QE 6.8 hth -- Lorenzo Paulatto - Paris On Aug 12 2021, at 10:50 am, 526587...@qq.com wrote: > > Thank you Dr. Paulatto. > > Look forward to your examples. It is great if you can share them and send > them to the email: 526587...@qq.com. > > Thank you so much. Have a nice day. > > Best, > > Roc > > > From: Lorenzo Paulatto > > (https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-31970fed7...@getmailspring.com/1?redirect=mailto%3Apaulatz%40gmail.com=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > > Date: 2021-08-12 16:23 > > To: 526587466 > > (https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-31970fed7...@getmailspring.com/2?redirect=mailto%3A526587466%40qq.com=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D); > > Quantum ESPRESSO users Forum > > (https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-31970fed7...@getmailspring.com/3?redirect=mailto%3Ausers%40lists.quantum-espresso.org=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > > Subject: Re: [QE-users] [SPAM] phonon band projection on atom > > > > > > I think there is an option in matdyn to do it, at least for the PhDOS, > > check the header of matdyn.f90 for sine documentation. I've also > > implemented it in the d3_r2q.x, I've not documented it anywhere yet, I > > think, but I may provide an example if interested > > > > -- > > Lorenzo Paulatto > > > > > > > > On Wed, Aug 11, 2021, 16:19 526587466--- via users > > > (mailto:users@lists.quantum-espresso.org)> wrote: > > > Dear Sir, > > > > > > How to obtain the phonon band projected on each atom by QE 6.6 ? > > > > > > > > > Thanks. > > > > > > Best regards, > > > > > > Roc > > > > > > ___ > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > (http://www.max-centre.eu)) > > > users mailing list users@lists.quantum-espresso.org > > > (mailto:users@lists.quantum-espresso.org) > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] dft_d3 contributes NaN forces (Yang Liu)
After line 3718 of vdw-d3/core.f90, add the two following lines:
c6save=0.0d0
dc6ij=0.0d0
and recompile. It should fix your problem. Thank you for reporting this.
Paolo
On Fri, Aug 6, 2021 at 3:56 AM Yang Liu wrote:
> Dear QE community
>
> I am running QE6.8 on a Centos 7 system. The QE was compiled based on the
> compilers from the Intel oneAPI Base Toolkit and HPC Toolkit.
>
> When I optimized a 50-atom graphene supercell with norm-conservative
> pseudopotential (downloaded from pseudo-dojo.org), wierd things appeared.
>
> Without dispersion correctoin "vdw_corr = 'dft-d3'
> dftd3_version = 4", the calculation ended normally, otherwise, the atom
> forces contributed by dispersion correction were NaN.
>
> Could anyone help me on this?
>
> Thanks!
>
> Here are the input and output files.
>
> --Input File---
>
> prefix='gr'
> calculation = "relax"
> forc_conv_thr = 1e-3
> etot_conv_thr = 1e-4
> nstep=2000
> pseudo_dir= "/home/win/qe-6.8/pseudopotentials"
> verbosity = "high"
> /
>
>
> ibrav = 0
> celldm(1)=23.3231888
>
> nat = 50
> ntyp = 1
>
> ecutrho = 500
> ecutwfc = 90
>
> occupations = "smearing"
> smearing = "m-p"
> degauss = 0.01
>
> vdw_corr = 'dft-d3'
> dftd3_version = 4
> /
>
>
> conv_thr = 1.0e-06
> electron_maxstep = 200
> mixing_mode = 'local-TF'
> mixing_beta = 7.0e-01
> /
>
>
> ion_dynamics = "bfgs"
> /
>
>
> cell_dynamics = "bfgs"
> press_conv_thr = 5.0e-01
> /
>
> CELL_PARAMETERS (alat= 23.3231888)
>0.998953238 -0.0 0.0
> -0.499476619 0.865118882 0.0
>0.0 0.0 2.430443733
>
> K_POINTS {automatic}
> 5 5 1 0 0 0
>
> ATOMIC_SPECIES
> C 12.01070 C.upf
>
> ATOMIC_POSITIONS {angstrom}
> C 1.2342080.712570 15.266904
> C 0.001.425141 15.266904
> C-0.022.850284 15.266904
> C-1.2342103.562855 15.266904
> C-1.2342124.987999 15.266904
> C-2.4684205.700570 15.266904
> C-2.4684227.125713 15.266904
> C-3.7026307.838284 15.266904
> C-3.7026329.263428 15.266904
> C-4.9368409.975999 15.266904
> C 3.7026280.712570 15.266904
> C 2.4684201.425141 15.266904
> C 2.4684182.850284 15.266904
> C 1.2342103.562855 15.266904
> C 1.2342084.987999 15.266904
> C 0.005.700570 15.266904
> C-0.027.125713 15.266904
> C-1.2342107.838284 15.266904
> C-1.2342129.263428 15.266904
> C-2.4684209.975999 15.266904
> C 6.1710480.712570 15.266904
> C 4.9368401.425141 15.266904
> C 4.9368382.850284 15.266904
> C 3.7026303.562855 15.266904
> C 3.7026284.987999 15.266904
> C 2.4684205.700570 15.266904
> C 2.4684187.125713 15.266904
> C 1.2342107.838284 15.266904
> C 1.2342089.263428 15.266904
> C 0.009.975999 15.266904
> C 8.6394680.712570 15.266904
> C 7.4052601.425141 15.266904
> C 7.4052582.850284 15.266904
> C 6.1710503.562855 15.266904
> C 6.1710484.987999 15.266904
> C 4.9368405.700570 15.266904
> C 4.9368387.125713 15.266904
> C 3.7026307.838284 15.266904
> C 3.7026289.263428 15.266904
> C 2.4684209.975999 15.266904
> C11.1078880.712570 15.266904
> C 9.8736801.425141 15.266904
> C 9.8736782.850284 15.266904
> C 8.6394703.562855
Re: [QE-users] [SPAM] phonon band projection on atom
I think there is an option in matdyn to do it, at least for the PhDOS, check the header of matdyn.f90 for sine documentation. I've also implemented it in the d3_r2q.x, I've not documented it anywhere yet, I think, but I may provide an example if interested -- Lorenzo Paulatto On Wed, Aug 11, 2021, 16:19 526587466--- via users < users@lists.quantum-espresso.org> wrote: > Dear Sir, > > How to obtain the phonon band projected on each atom by QE 6.6 ? > > > Thanks. > > Best regards, > > Roc > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Reference for BFGS ion dynamics
Dear QE Users, I am looking for an original Ref. for BFGS ion dynamics to cite in my manuscript. I am mentioning here a few but not sure to use them or not. 1. Refs. [6-9] from this paper: https://aip.scitation.org/doi/10.1063/1.4905665 2. https://www.wiley.com/en-sg/Practical+Methods+of+Optimization%2C+2nd+Edition-p-9780471494638 Regards K C Bhamu University of Ulsan ROK ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
