[QE-users] possible bug in 7.2 and pp.x

unning on40 processors running the same inputs with 7.1 does not cause this issue for me. I am using intel compilers 21. Best, Chris Christoph Wolf IBS Center for Quantum Nanoscience, Seoul, Korea ___ The Quantum ESPRESSO community stands by the U

Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds

Many thanks guys! Chris On Wed, Jun 21, 2023 at 9:14 PM Paolo Giannozzi wrote: > It is fixed in v.7.2 > > Paolo > > On 6/18/23 04:53, Christoph Wolf wrote: > > Hi guys, > > > > I have a slight problem with projwfc and the new Hubbard U formalism. > >

Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds

Dear Iurii, Thanks for getting back to me so quickly. I briefly "debugged" and two manifolds don't seem to be a problem when only one atom species is present, e.g. nat=1 ntyp = 1 ... ATOMIC_SPECIES C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF Dy 1.008 Dy.GGA-PBE-paw-v1.0.UPF ... ATOMIC_POSITIONS

[QE-users] Projwfc.x: Mismatch between the requested and available manifolds

Hi guys, I have a slight problem with projwfc and the new Hubbard U formalism. The scf and nscf finish without any issue using the following Hubbard U input: HUBBARD ortho-atomic U C-2p 1D-10 U Dy-5d 1 U Dy-6s 1 (C and Dy are there only species, for C I use the PSL PP and for Dy the PAW

Re: [QE-users] hp.x with finite U

Hi Mahmoud, I believe the "output U" does depend on the "input U" - but only to a small degree. You can study it by performing a loop updating U_in and checking the value of U_out: #i U_in U_out 1 1D-10 7.5154 2 7.5154 7.3759 3 7.3759 7.2442 4 7.2442 7.3925 5 7.3925 7.3820 HTH! Chris -- IBS

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii, Thanks a lot for the explanation, that makes a lot of sense. I did use the newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb) 5/26/2022) - I guess the changes you mentioned will be available from the next version. I will check out the new version on gitlab, thanks for being

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii, Thank you very much for your fix. I am still facing an issue here, probably specific to my PPs - I wonder if you can help me out: These PPs have two "partial waves" per wave function, e.g. two 5d and two 4f waves. It seems that this somehow leads to an issue with the occupations as

Re: [QE-users] compiling QE with Ubuntu 22.04

Dear Matteo, I just tested with 22.04 and intel one API and the gitlab version with a simple ./configure --prefix=... worked without issues. On an older machine I had some obscure error related to git, which was simply solved by updating git. check if your LD_LIBRARY_PATH is properly set; I had

Re: [QE-users] problem with intel's OneAPI: for_stop_core_quiet

Giannozzi wrote: > On 06/10/2022 07:07, Christoph Wolf wrote: > > > virtual_v2.o: In function `MAIN__': > > */usr/local/qe-7.1-intel21/q-e-qe-7.1/upflib/virtual_v2.f90:102: > > undefined reference to `for_stop_core_quiet'* > > "virtual_v2.x" is the f

[QE-users] problem with intel's OneAPI: for_stop_core_quiet

Dear All, I can compile QE 7.1 without any issue with the older intel 2019 compilers but with the newer intel one API version from this year I am having some strange issue related to some routine: mpiifort -o virtual_v2.x virtual_v2.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii, just a short follow-up: the error disappears (but I can't say if the resulting calculation will be any good) if I overwrite the 0.00 occupation with a small number, say 0.01 in the pseudo file directly. I tested this for this pseudo: Mg.pbe-spn-kjpaw_psl.1.0.0.UPF (3S^2 3P0

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Iurii, Thank you very much for your quick response - that did the trick and removed the error but now I am facing another problem: My cards are as follows: ATOMIC_SPECIES Gd 157.25 Gd.GGA-PBE-paw-v1.0-labels.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF Mg 25.305

[QE-users] How to add Hubbard U manifold labels to a PP?

Dear All, I am trying the new (QE 7.1) Hubbard U implementation and I am struggling with a pseudopotential that seems to have a format mismatch because it complains: Error in routine offset_atom_wfc (1): The pseudo for Gd does not contain labels for atomic orbitals! Please add them by hand in

Re: [QE-users] Re Hubbard+U+V and Error in routine offset_atom_wfc

Dear Iurii, Thanks a lot, I just checked out the new version and the new syntax is a massive improvement - thanks to all the developers! Thank you for your help! Best, Chris -- Christoph Wolf IBS Center for Quantum Nanoscience Seoul, South Korea

Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear Iurii, Thank you for your swift response! I uploaded the files here. For V and O I inserted main and secondary manifolds to the necessary files (tabdf.f90 in PW/src, set_hubbard_l and n in Modules). https://drive.google.com/drive/folders/1aewyPfVasZLdGGAmtWA5XP7tWyUChupv?usp=sharing I set

[QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear all, I am running into some problem when using the same species twice in a calculation (eg. O1, O2 for two inequivalent oxygen atoms) and then applying "standard U" on both species, e.g. ATOMIC_POSITIONS (angstrom) V 0.0 0.0 0.0 O10.0 0.0 2.0 O20.0 0.0

Re: [QE-users] Problem with QE 6.8 and libxc (rvv10-scan)

Dear Fabrizio, Thank you for your reply and help. I tried to compile QE 6.8 with libxc 5.1.7 but this leads to a core dump during execution with 'rvv10-scan'/'MGGA_X_SCAN MGGA_C_SCAN' Program PWSCF v.6.8 starts on 21Dec2021 at 13:49: 8 ... Max number of k-points (npk) = 4

[QE-users] Problem with QE 6.8 and libxc (rvv10-scan)

Hi all, I am having a strange problem when using the rvv10-scan on QE6.8 compiled with libxc-6.0.0. The calculation works without problem on QE 6.6 compiled with the same libxc but in QE 6.8 I get the following error when using input_dft='rvv10-scan' Error in routine tau_xc (5): This

[QE-users] where is my lowdin.txt....

Dear all, This is probably a silly question but I could have sworn that a previous version of QE (projwfc.x to be precise) outputted a separate "lowdin.txt" with the lowdin charges that are usually printed at the end of the projwfc.x output - but I can't seem to find the switch for that. Has it

Re: [QE-users] QE 6.8: compilation error in force_hub_gpu.f90

Dear Paolo, Thanks a lot, that worked. Only needed to modify force_hub_gpu.f90, the other gpu.f90 didn't throw any error! Thanks again! Chris -- Group Leader "Theory of Quantum Systems at Surfaces" IBS Center for Quantum Nanoscience Seoul, South Korea

[QE-users] QE 6.8: compilation error in force_hub_gpu.f90

Dear all, I tried to compile the newest version of QE using intel compilers but I am running into a problem when executing make pw: mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI -D__MPI -I/usr/local/qe-6.8/q-e//external/devxlib/src -I/usr/local/qe-6.8/q-e//include

[QE-users] normalization of wfcs (wfck2r)

Dear all, I am converting a wave-function from k to R space using wfck2r.x. There is only 1 k-point (particle in a box of 15*15*15 Ang) and the wfc looks like: e( 8) =-4.84501 eV psi = 0.998*[# 2] |psi|^2 = 0.999 state # 2: atom 1 (Fe ), wfc 2 (l=0 m= 1) So this

[QE-users] Spin-orbit: coupling constant in pwscf

Dear all, I hope you are well and the summer is treating you well, despite external circumstances... I have a probably silly question but: When using fully-relativistic PPs and a calculation that includes spin-orbit and non-collinear magnetism, is there a way to print the magnitude of the

[QE-users] Problems restarting cp.x from pw.x run

Dear all, Thanks to the help of Giuseppe and Paolo (here: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg40236.html) I managed to converge a cp calculation, but when attempting to restart cp.x from pw.x the cp code complaints that it cannot find the wave function .dat file; As

[QE-users] SCF convergence of cp.x vs. pw.x

Dear all, I am trying to run an SCF calculation in cp.x (because I want to use the spin contamination analysis of cp.x), however reaching convergence with cp.x seems painfully slow - probably my fault as I am not familiar with cp.x. System is a spin polarized calculation for a molecule in a

Re: [QE-users] QE 6.7 with gipaw 6.6

Thanks for the update, much appreciated! Chris -- IBS Center for Quantum Nanoscience Seoul, South Korea ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

[QE-users] QE 6.7 with gipaw 6.6

Dear all, As far as I can see GIPAW 6.7, which make attempts to download from https://github.com/dceresoli/qe-gipaw/archive/6.7MaX.tar.gz does not exist (yet) - is it OK to compile QE 6.7 with GIPAW for QE 6.6 considering some of the changes with IO? Best, Chris -- IBS Center for Quantum

[QE-users] k-points parallelization very slow

Dear all, I tested k-point parallelization and I wonder if the following results can be normal or if my cluster has some serious problems... the system has 74 atoms and a 2x2x1 k-point grid resulting in 4 k-points number of k points= 4 Fermi-Dirac smearing, width (Ry)= 0.0050

[QE-users] mode missing in phonon dos

Dear all, I am facing a weird issue when calculating the phonon DOS using matdyn.x. >From the phonon calculation and the dynmat mode analysis I know that I have a stretching mode at 1529 /cm (mode 102) freq (100 -100) =619.3 [cm-1] --> A_2 D_2 S_2 R freq (101 -101) =

[QE-users] Compiling QE 6.6 with libxc 5.0.0

Dear all, I am having some troubles compiling QE with libxc. I compiled libxc and it ran a make check without issues. Then I run a ./configure without flags in QE and change the make.inc as follows: DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef* -D__LIBXC* IFLAGS =

Re: [QE-users] plot_num=11: strange behavior with GBRV PPs

Dear Pietro, thank you very much for your reply, I guess I just haven't tried enough PPs to encounter this behavior before! Good to know it is by design and not by "my mistake"! Best, Chris -- Group Leader "Theory of Quantum Systems at Surfaces" IBS Center for Quantum Nanoscience Seoul, South

[QE-users] plot_num=11: strange behavior with GBRV PPs

Dear all, I saw some strange behavior when calculating the WF using GBRV (1.4, 1.5) pseudos; basically what happens is that the potential inside the slab is always above Ef instead of below (i.e. the potential seems "mirrored" compared to any other PP I used). Everything else (EOS, ionic

Re: [QE-users] Problems with Fe ONCV pseudopotential

There is a "known problem" (known at least to Don Hamann, the creator of the ONCV), I will paste part of a conversation I had with him a few years ago pertaining to the same problem: " The Fe SG15 input data must have been on the "hairy edge" of ghost behavior. A small change of the local

[QE-users] need help with the g-vector mapping

Dear all, We are trying to map the g-vectors to the coefficients of a wave function (in order to extrapolate to its asymptotic value in vacuum for some STM image simulation). After looking into some of the related codes in PP I am still struggling and I am hoping someone with better knowledge can

Re: [QE-users] value of S^2 in LSDA

ation": CPV/src/spinsq.f90. Hope this helps (but I am not sure it > will!) > > Paolo > > On Sun, Jul 26, 2020 at 8:36 AM Christoph Wolf > wrote: > >> Dear all, >> >> I am navigating in circles here, I hope someone can "kick" me in the &g

[QE-users] value of S^2 in LSDA

Dear all, I am navigating in circles here, I hope someone can "kick" me in the right direction ;) When estimating the "spin-contamination" literature (e.g. JP Malrieu, Chem Rev 2014, 114, 429 ff) mentions that the degree of contamination is estimated by the deviation of and from their ideal

[QE-users] Hubbard U orbital order for l=3 states

Dear all, Does anyone know where to find the orbital order for the occupation matrix in PWSCF's Hubbard U for l=3? for l=2 I can see the orders on the manual for projwfc.x but I was unable to find it for the f-electrons! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience,

[QE-users] Convergence of hybrids: set dexx >> conv_thr ?

Dear all, I was wondering if there is a particular reason that a hybrid calculation converges at the same threshold as the SCF as tr2_final = tr2 Since my dexx converges painfully slowly after the first few iterations I was wondering if it could be "safe" to terminate the calculation earlier?

Re: [QE-users] Smaller xsf files from postproc?

Dear Paolo, thank you for the hint about bsplines, it works like a charm! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Quantum ESPRESSO is supported

[QE-users] Smaller xsf files from postproc?

Dear all, I am trying to get smaller xsf files from post-proc but I can't figure out how to get pp to accept my nx,ny,nz. My FFT grid is 451 451 226 and the grid in the xsf file is always identical with that grid, irrespective of my choice of nx, ny, nz. I use the following input file: /

[QE-users] misbehaving pp.x for plot_num 3

Dear all, I think pp.x does not follow the rule printed in the manual in the latest version 6.5. The manual says that if emax is not specified the LDOS will only be integrated for emin, however in my test it still calculates it for other energies as well: prefix= "agmgofe", outdir=

Re: [QE-users] Transparent atoms with Xcrysden

Dear all, a very convenient way is PWSCF -> xcrysden -> export xsf -> ovito ( https://www.ovito.org/ ) it is free and gives you a lot of control over visualization! HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul,

[QE-users] did the meaning of conv_thr change in pwscf 6.5?

Dear all, I am seeing something funny after running a calculation with pw.x conv_thr 6.5. I have set conv_thr=1.d-9, but in my calculation I see that estimated scf accuracy has been less than 1E-10 for over 30 SCF cycles - is this a glitch of did something change in the new version of PWSCF?

Re: [QE-users] How to calculate the dI/dV (STS)

to plot the local density of states. OR integrate the LDOS > over a certain region at the specified bias - "simulating" an > experimental broadening... Option 10. > > Hope that helps! Kind regards > > Thomas > > > P.S.: Numerical derivative of the STM picture

[QE-users] How to calculate the dI/dV (STS)

Dear all, I was wondering if there is a tool that is able to calculate the dI/dV for output from PWSCF? I guess the way it is currently implemented would be to calculate a set of STM images for different biases and then take the numerical derivative but for larger systems this is actually really

[QE-users] Converging a difficult noncollinear calculation (too many bands are not converged)

Dear all, I am looking for suggestions how to converge a noncolin+spin-orbit calculation in a direction other than the preferred one (in my system the preferred direction is out-of-plane and I need to converge the calculation in plane to get the energy differences). The error is "too many bands

[QE-users] Improve convergence with noncollinear calculation

Dear all, I am having some issues with the energy convergence of a noncollinear calculation to determine energy difference for different spin alignments. The expected energies are ~1...5 meV so energy convergence should be rather tight. However I find that with high degauss values I cannot reach

Re: [QE-users] What is the optimum conv_thr for MAE calculation

Dear colleague, unfortunately your email attachment was barely readable, not sure what happened. 1) you have to converge your calculations wrt. cutoff and ecutrho, k-point sampling, smearing (!), and also the convergence threshold as the MAE might be tiny 2) you have another option called "force

Re: [QE-users] Magnetic anisotropy energy in magnetic insulators

Dear Sitangshu, I am not sure if the "force theorem" works well for insulators, but here is a nice discussion on different methods and their accuracy for determining the MAE: https://arxiv.org/abs/1811.12100 HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for

[QE-users] problems converging a SOC magnetization in a molecule

Dear all, I am trying to calculate the magnetic anisotropy energy of a molecule (VOPc). But I am facing a weird behavior that makes the total magnetization huge and strongly oscillating; I already tried to use "lambda" with "atomic direction" to align the magnetic moment but nothing seems to

Re: [QE-users] problems in graphene simulation

Getting the correct band gap from DFT is usually a coincidence due to the approximations made in exchange and correlation potential. You can try GW calculations on top of the DFT ground state, in QE you can use YAMBO. In addition to the above you also have to consider if your experimental value

Re: [QE-users] Convergence of calculating Hubbard parameters from DFPT

Dear Gaoxue, I cannot see the attached output but I was wondering what range of alpha you were using? In my experience small alpha ranges give very reliable linear responses and they do not change the resulting U by more than the uncertainty from inversion. HTH! Chris -- Postdoctoral

Re: [QE-users] dielectric constant calculation

Dear Jay, for graphene you will need a much finer k-grid, for phonons people often use 72x72 or 96x96 grids to get close to the Dirac point. DFPT on graphene is also a bit tricky due to its semi-metallic character; try with smearing instead of treating it as an insulator, of course metals have

Re: [QE-users] Magnetic Field

Oh wow I haven't seen that one before! Thanks! Chris On Tue, Aug 27, 2019, 7:34 PM Nicola Marzari wrote: > > > Very cool work ~10 years ago by Wei Cai and Giulia Galli (PRL) - but I > think it's not available anywhere. > > nicola > > > >

Re: [QE-users] Magnetic Field

As far as I know magnetic fields are incompatible with periodic boundary conditions and plane-wave DFT. I did find however several implementations based on LAPW where the magnetic field is applied in the muffin tin only - check out the ELK code for example, it is free. HTH! Chris --

Re: [QE-users] Dear EPW team

Dear Aijun, I am not a developer but most of the support for EPW is done via the messaging board (forum) at http://epwforum.uk/index.php there is no integrated plot utility for the spectral functions but you can plot it via matlab, python or even gnuplot once you understand the format HTH!

[QE-users] Strange problem with graphene phonons: convergence makes things worse

Dear all, I am curious if some of you have experience with the following: in normal LDA/GGA calculations my graphene phonon dispersions always end up with a small problem at the "M" point of the BZ; the highest optical mode is split from the lower mode by maybe 50/cm (almost all published papers

[QE-users] GIPAW with spin-spin interaction

Dear all, I was trying to find the implementation of spin-spin interaction in GIPAW (for total spin S>1/2). This is mentioned in Phys. Rev. B 97, 115135 (2018) but I guess it has not been publicly released as the GIPAW distribution does not mention it? Anyone got any leads on this? Thanks in

Re: [QE-users] reading and writing of the binary wfc files

Dear Paolo, grazie mille! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users

[QE-users] reading and writing of the binary wfc files

Dear all, This might be a silly question but since the codebase of PWSCF is all but small I wanted to make sure that the wave function binary IO is handled by io_base.f90 lines 101 ff in the current version. OPEN ( UNIT = iuni, FILE = TRIM(filename)//'.dat', &

[QE-users] Best way to batch process xsf files

Dear all, I have been using XCrySDen for years now and I find it very convenient for most cases but sometimes I would like to just render a bunch of xsf files (molecular orbitals) by orienting the cell in a way, setting an Isovalue and then writing out raster images. Ideally this can be done

Re: [QE-users] LDA+U+V functional in PWSC

Dear colleagues, thank you for your replies, they were very helpful! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Quantum ESPRESSO is supported by

[QE-users] LDA+U+V functional in PWSCF

Dear all, after reading the works of Prof. Cococcioni regarding the "on-site" U and "inter-site" V correction to DFT I was wondering if this was actually implemented in PWSCF and is undocumented or if this was never implemented in the public version? Any pointers in the right direction are very

[QE-users] pw.x crashes with tefield/dipfield (libmkl scalapack)

Dear all, I am having a rather obscure problem with dipole correction in QE 6.4.1 (compiled with intel compilers). I am simulating a slab with atoms between z=0 and z=0.8 (in crystal units) and a field appliad at z=0.90 with a dipole size of 0.05 (the slab lies in the physical region). The

Re: [QE-users] convergence NOT achieved

I can recommend, as a first step, to use the older 0.3.1 for Fe; it is also the recommended pseudo here https://www.materialscloud.org/discover/sssp/plot/precision/Fe I am not sure why, but I also had some problems with the 1.0.0 PP; HTH! Chris -- Postdoctoral Researcher Center for Quantum

[QE-users] Convergence wrt. to cutoff: VdW vs. no VdW correction

Dear all, I noticed something interesting: when testing the convergence of total energy wrt. ecutwfc (keeping ecutrho at 4*ecutwfc and using NC PPs) the convergence without vdW is fairly straightforward and monotonous, however with grimme-d3 VdW correction applied the behavior of total energy

[QE-users] "molecule in a box" - dependence of results on position?

Dear all, when putting a molecule in a "vacuum box", why does the absolute position of the molecule influence the outcome of some calculations? Should the molecule be actually centered around (0,0,0) or in the middle of the box (0.5,0.5,0.5)? I already converged the box size and I don't think

[QE-users] calculation of Hund's J (linear response method)

Dear all, I am giving the linear response method for Hubbard U and Hund J another go. A recent publication has obtained quite resonable values for U and J based on a hexahydrated transition metal model and I thought it might be worthwhile trying (

Re: [QE-users] smearing vs. tetrahedron - weird behavior

s can happen, due to the fact that mv in these cases > can have two solutions for the fermi energy, and mp can have three). > > But your case seem to show a problem with the tetrahedron method, and > not sure that what is the problem. > > nicola > &

[QE-users] smearing vs. tetrahedron - weird behavior

Dear all, I am facing something rather interesting. My system is an insulator supercell with a metallic impurity. I tried to converge the Fermi energy wrt. to k-points and smearing in particular for "low temperatures" (~20 K). I observed the following behavior for a chosen number of k-points

Re: [QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)

runs fairly fast in about 3 min General routines calbec : 14.21s CPU 14.28s WALL ( 144 calls) fft : 23.74s CPU 23.91s WALL ( 206 calls) ffts : 1.04s CPU 1.04s WALL ( 36 calls) fftw : 0.88s CPU

Re: [QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)

Dear all, I apologize for the previous email; apparently I loaded, then unloaded and forgot, the parallel environment; the build went smoothly after loading it and the performance is quite good (ausurf benchmark (I removed 28 atoms because of memory limitations) -- Postdoctoral Researcher

[QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)

Dear all, I am trying to build the most recent stable version of QE-GPU with CUDA/PGI community edition. My environment is set up as follows echo $LD_LIBRARY_PATH /usr/local/cuda-9.2/lib64:/usr/local/pgi/18.10/linux86-64/2018/cuda/9.2/lib64:/usr/local/pgi/18.10/linux86-64/18.10/lib echo $CUDA

[QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark

Dear all, please forgive this "beginner" question but I am facing a weird problem. When compiling qe-6.4 (intel compiler, intel MPI+OpenMP) with or without intel's fftw libs I find that in openMP with 2 threads per core the intel fftw version is roughly "twice as slow" as the internal one

[QE-users] "Basin Hopping" algorithm for pwscf?

Dear all, I saw "basin hopping" referenced in several presentations about pwscf but I cannot find the corresponding implementation - can anyone point me in the right direction? Thanks in advance! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha

Re: [QE-users] HSE Bandstructure with bigger q-Grid possible

Hallo Lukas, you can also give the "open_grid.x" example a shot; just do a scf calculation with empty bands included at an arbitrarily fine q-grid and go though wannier using open_grid.x; I wrote a more detailed tutorial about it somewhere, it seems to be working really well if you know how to

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

Dear all, Thank you for elaborating; I was not aware of that limitation. That being said, I managed to calculate MgO with HSE EXX and got quite good results with ONCV. They just required a relatively dense k-grid to converge (but I guess that is a totally different issue). I will keep that in

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

short comment: Don Hamann recommended me to use the newer input files from abinit for QE pseudos as well as the SG15 inputs are not recommended for the new oncvpsp versions https://github.com/pipidog/ONCVPSP HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for

Re: [QE-users] Relax with electric field cannot converge

I think there is a typo lelfield = .TURE. , for your convergence issue: run a calc without electric field first, then restart by reading the charge density from file(startingpot='file') with field turn on at a small value (you can play that game several times and increase the value gradually)!

[QE-users] cRPA - how to get Hubbard U and Hund's J

Dear all, I know how to calculate Hubbard U from the linear response mechanism but I found that this is apparently not feasible for J; "However, this calculation has not been actually attempted yet and it is impossible to comment on its reliability" (

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved (solved)

Dear all, in case this happens to someone else, here for reference how I solved the problem: a 1x1 in plane slab does not work, however a 2x2xN slab (with a bit of vacuum) seems to be working in all cases, even at lower k-point density. I am not quite clear yet why that is but I found it works

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

Dear Prof. Mazari and colleagues, thank you again for your input. I have now run the calcs for a series of smearings (degauss=0.2, 0.1, 0.01, 0.001) and alpha_mix(1...4) from 0.7 down to 0.0001) but there does not seem to be a trend emerging. If you take a look at the attached plot it seems that

Re: [QE-users] Re DFPT of thin metal layer: convergence has not been achieved

Dear all, thank you for your help so far. Unfortunately I am still not able to reach self consistency during the ph.x calculation. I have tested all smearing methods (and tetrahedra_opt), several smearing widths between 0.001 and 0.02, in-plane k-point grids up to 21x21x1 (121 k points) and

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

Dear all, after reading your comments I have tried the following: - three different Pseudos ("just to make sure..") that all work in the bulk - increasing the layer numbers 6,7,8,9 ML - test if the vacuum distance has any difference (but apparently it does not in the range of 10-20A). but for

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

Dear Stefano, Thank you for the prompt response; I will give the recommended method a try. The reason why I built relatively thick slabs was that some of the metals have slowly decaying surface states and I wanted to make sure they are sufficiently decayed in the bulk region. Let me give the

[QE-users] DFPT of thin metal layer: convergence has not been achieved

Dear all, I am trying to calculate the phonon spectrum for a series of thin metal layer. However there seem to be a few "pathological" cases such as Cu(111) where, no matter what, I cannot achieve convergence during the ph.x calculation. I have tried, to no avail, change mixing parameter, k

[QE-users] convergence problem with non-colinear Fe impurity calculation

Dear all, Is there a trick to converge a calculation with spin-orbit and non-colinear magnetism? No matter what the ecutwfc/rho and k-points the "estimated scf accuracy" does not go below 1e-5 but hovers at the same magnitude whilst slightly changing the "absolute magnetization" (totl

Re: [QE-users] users Digest, Vol 136, Issue 3

Dear Jibiao , the input looks OK (3 types of atoms and 8 atoms in total) but your k-grid is very coarse. For graphene I usually use a grid of 33 33 1 0 0 0 or finer. To see if the individual atoms are accounted for you can project the bands onto the DOS (PDOS) using projwfc.x which will give

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

Hi Gui, a few things that help convergence: mixing_beta, mixing_mode. Is there a reason you want a certain number of bands? Otherwise smearing will add a suitable number of empty bands anyway. Check out thermo_pw; a really great tool to generate and calculate slab systems:

[QE-users] QE+AMULET DMFT - anyone aware of good tutorials

Dear all, this is a very general question but after hours of googling I have come up empty so I was wondering if anyone here is aware of a few worked examples for the DMFT code AMULET (connected to QE via wannier_ham.x or wannier90)? I am particularly interested in magnetic impurities embedded in

[QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

Dear all, I was curious why I am unable to calculate a non-colinear scf run on top of a spin-polarized charge density. e.g on top of calculation='scf', prefix='pb', pseudo_dir = '../', outdir='./', wf_collect = .true. / ibrav = 2, celldm(1) = 9.269771512,

Re: [QE-users] Phonon - 6.3- problem

I see you are using the MAX version. If I remember correctly I also had a minor problem with that one at some point. Did you compile it yourself? Which compiler and libraries did you use? In my limited experience intels compiler and mkl works with the least hassle. What is the required RAM (scf

Re: [QE-users] Phonon - 6.3- problem

Sometimes a single process can crash and cause others to hang. Are you sure you have plenty of RAM available (ph.x requires more RAM than pw.x in my experience). Try running a smaller job on a single processor first. Also try avoiding hyperthreading (depending on if you have 30 physical cores or

[QE-users] Constrained DFT (Hubbard alpha approach)

Dear all, Some time ago I read about the implementation of a constrained DFT approach here: http://theossrv1.epfl.ch/Main/OxidationStates I was naturally curious on how to simply test this and decided to use H-H dissociation as outlined in the text. However I am quite skeptical if my approach

Re: [QE-users] Is it possible to self-define nuclear charge for a pseudopotential?

Dear Jingyang, If I remember correctly there is one example (B-doped diamond) in the EPW folder that uses VCA- might help to look at this. There is also a routine (virtual.x) but I have never used it. HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic

Re: [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR

At first glance your system is 2-dimensional but you sample out-of plane for ph.in (q3=3). try an appropriate q-mesh such as 3x3x1, 5x5x1, ... You can see that the convergence problem occurs at a q-point that is out of plane: q = ( 0.000 0.000 0.1059000 ) HTH,

Re: [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)

Just out of curiosity I ran it over night using the recommended pseudos from materialscloud.com (accuracy) and grimme-D3 vdw correction (vdw_corr='grimme-d3', ) and get this VC-Relax In: ## bravais-lattice

Re: [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)

Hi Eric, your structure is quite complex so the less than perfect agreement can have several causes. first I would check if the calculation is converged with respect to cutoff and k-points. In particular forces require higher cutoffs than energy convergence (~20%) in my experience. Are your

Re: [QE-users] Magnetism of holmium

Dear Martin, which configuration of the pseudo are you using? in Ho I expect the contribution to the magnetism comes from the f-electrons and using the spdf pseudos I do get a magnetic GS from AFM starting configuration !total energy = -2925.66359219 Ry total

[QE-users] "good" and "bad" q-points (ph.x)

Dear all, I have observed that the convergence of phonon calculations sometimes strongly depends on the choice of q-point without being able to understand which points should better be avoided. Take for example graphene. I sample it with 33x33x1 k points for the scf step. This choice of grid

  1   2   >