Re: [QE-users] error in phonon calculations

Your version of QE is ancient. This error has been reported in 2014 and a fix is available here http://qe-forge.org/pipermail/pw_forum/2014-July/104840.html On Tue, May 1, 2018 at 12:00 PM, wrote: > Send users mailing list submissions to >

Re: [QE-users] Dipole corrections (dipfield) and the position of the slab

ge things with increasing the > size along z. > > Regards > > Thomas > > > On 26.04.2018 14:00, Christoph Wolf wrote: > > Dear all, > > After trying for a few days I am still a bit puzzled by the "proper > application" of the dipole correc

[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

Dear all, I am (again...) fighting with the dipole correction. I have a system consisting of Ag and MgO centered in the cell around z=0.5 ATOMIC_POSITIONS (crystal) Ag 0.0 0.0 0.323271580 Ag 0.0 0.5 0.385512833 Mg -0.0

Re: [QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

1 either download the > develop branch or > compile using the old XML implementation. > > Regards > > Thomas > > > On 18.05.2018 12:50, Christoph Wolf wrote: > > Dear all, > > I am (again...) fighting with the dipole correction. I have a system > c

[QE-users] charging a defect (spreading of charge)

Dear all, I am currently trying to charge a metallic defect (Fe) on an insulating host (MgO). I am facing the problem that the excess charge seems to be spread out in the vacuum (resulting in a "slump" in the the electrostatic potential located in the middle of the vacuum region) and is very

[QE-users] Phonons of metal/insulator interfaces: convergence problems

Dear all, I am curious if this is a common problem: when calculating the phonons of an insulator and a metal I face no problems in slab geometry. But when both are put together there will always be a q-point where convergence cannot be reached, for example: * Computing dynamical matrix for *

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

direct.com/science/article/pii/S0169433218315022 > > As I said, it all depends on the situation you want to simulate. But a > flat potential with the same absolute value on both sides of the system > is rarely correct for a charged system. > > > Regards > >

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

want to do next it might > be useful to set the flag assume_isolated='2D' > > Regards > > Thomas > > Zitat von Christoph Wolf : > > > Dear all, >> >> I am still observing something strange in my slab + dipole correction >> calculation that I do not fu

Re: [QE-users] DFT+U and surfaces -- convergence

Hi Roberto, a few things that might help - different starting magnetization (if spin-polarized), e.g. a starting magnetization of 0.4 could lead to a converged value of 0.7 but starting from 0.7 might fail - different surface-atom hubbard_U values: I played a bit with the linear response

Re: [QE-users] phonon convergence problem of supercells

rameter to 0.3 from 0.7 > > > > Kind regards > Bhamu > > Dr. K. C. Bhamu > National Postdoctoral Fellow, > Physical and Materials Chemistry Division > CSIR-NCl, Pune > India > Mob. No. +91-7888227869 > > On Wed, Jun 27, 2018 at 5:46 PM, Christoph Wo

Re: [QE-users] phonon convergence problem of supercells

Dear Jay, thank you for your suggestion. I tried decreasing mixing_alpha and increasing nmix_ph to 5 (this seems to be the maximum) but it does not help. Convergence can be achieved by increasing the k-grid back to the original size but that would basically mean I over-sample the BZ now by a

[QE-users] large memory consumption of ph.x (QE 6.2.1)

Dear all, is it possible that ph.x requires almost 10 times as much memory as a single scf run? I run a job on 5 nodes and 120 cores with a total allocated RAM of 600 GB in and the scf run tells me that Estimated total dynamical RAM > 7.92 GB However the phonon run exceeds the available

[QE-users] phonon convergence problem of supercells

Dear all, I have recently encountered an "interesting phenomenon". Let's say I have determined the (zone boundary phonon frequency) convergence parameter for a unit cell to be a k-grid of 6x6x6 and a ecutwfc=120 Ry. If I now take a 2x2x2 supercell of the material (using the relaxed cell as

[QE-users] Systematically improve surface slab phonons - any "trick"?

Dear all, Thanks to help of Thomas Brumme and others I got some decent results for phonons of 2D systems, but it is a bit of a hit or miss approach and I am not sure how to systematically improve the results ("phonon dispersions"). There are a few things that seem to be quite reliable - vc-relax

Re: [QE-users] Error c_bands eigenvalue not converged

Hi Mahdie, without any input hard to say.. things that might help: - increase k points - increase cutoff - change mixing_mode and lower mixing_beta - select 'cg' style diagonalization good luck! Chris On Tue, May 1, 2018 at 12:00 PM, wrote: > Send

[QE-users] Projected bulk band structure - how to?

Dear all, I apologize for this fairly general question but after several hours of reading I cannot quite wrap my head around how to calculate the "projected bulk" band structure (to identify surface states). I tried the fairly simple (001) surface of Ag but I am quite sure I am doing something

[QE-users] Problem with compiling thermo_pw (with QE 6.3)

Dear all, after reading up on the possibility to calculate "bulk projected bands" I found that thermo_pw should be able to do this. However I am unable to compile the latest version with qe 6.3. My ./configure log is attached. I can build the entire QE package (except yambo - that one never

[QE-users] ph.x: problem with "electric fields calculation" - again

Dear all, I have read several posts regarding this issue but I am still unable to get the electrical fields calculation in ph.x converged for phonon dispersion calculation. The behavior, which many experience is as follows: iter # 10 total cpu time : 21241.7 secs av.it.: 1.3

[QE-users] [SUSPECT ATTACHMENT REMOVED] Differences in the angular momentum projection (fat-bands): US/PAW/NC

Dear all, I have a fairly general question: when calculating the angular momentum character of band structures the choice of pseudo seems to play an important role. When comparing the angular momentum character of silver bands near the Fermi level I get from FLAPW mostly s and p character. Doing

Re: [QE-users] Spin Polarized + Spin Orbit Coupling combined

Your QE version is very old; most recent one is 6.3 and an update is always recommended. You should read the manual; it clearly states how to invoke spin-orbit and polarization: nspin = 4 : spin-polarized calculation, noncollinear (magnetization in generic direction)

Re: [QE-users] Calculating Potential Energy Profile

Hi Dan, pp.x is a bit sensitive to commas and spaces in my experience. The "safest" way for me is to edit the input file in a terminal and not a more sophisticated text editor (they might add spaces etc for formatting). The "easiest" way to calculate this energy profile for me is to use pp.x

Re: [QE-users] Convergence and the "dual": norm-conserving vs PAW

, there is nothing fool proof - but a preponderance of evidence > helps feeling better - this is discussed at length here: > https://arxiv.org/abs/1806.05609 > > > nicola > > > > > On 07/09/2018 10:43, Christoph Wolf wrote: > >&g

[QE-users] Convergence and the "dual": norm-conserving vs PAW

Dear all, I am afraid that this is a very basic question but I will ask it anyway in the hopes of some pointers. I have recently studied the convergence behavior of a set (Mg and O) pseudos with respect to the phonon frequencies and I encounter a behavior that I quite not understand. I study the

Re: [QE-users] problem computing cholesky

I found that (for surface calculations) the cholesky problem occurs frequently when the slab is not relaxed. A "quick and dirty" solution is to first relax the slab a bit with very low convergence (something horribly low like 1e-3). Then re-run with proper 1e-12 or whatever works. Seems as if an

[QE-users] running non-soc calculation with a normcons FR PP is possible?

Dear all, I encountered something weird: whilst running a non-soc calculation using a fully relativistic, norm-cons PP I did not get the usual error message (CALL errore( 'average_pp', 'FR-PP please use lspinorb=.true.', 1 )) which is usually shown when I forget to set lspinorb true. The PP

[QE-users] phonon calculations on polar slabs - imaginary modes

Dear all, I am curious if someone could shed some light onto the following: I am currently calculating phonons of MgO using QE 6.2.1 and NC PPs from the ONCV library (requirement of post-processing with YAMBO). Bulk properties (lattice and vibrational) are very nicely reproduced. When moving to

[Pw_forum] In the presence of electric field: which parameter help with convergence

Dear all, a happy new year! I have recently played with 2-D materials (yes, graphene) and electric fields. I encountered several situations where convergence is really hard to achieve and I was wondering which of the following parameters is usually considered to be helping with convergence

Re: [Pw_forum] In the presence of electric field: which parameter help with convergence

pbc (and a homogenous electric field) would allow for polarization across the surface. > See e.g.: https://www.scm.com/highlights/closing-band-gap-2d-semiconductors/ > > Hope this helps, > Best wishes, > Fedor > > On Jan 1, 2018, at 13:13, Christoph Wolf <wolf.christoph@qn

[Pw_forum] "recipe" for isostm_plot

Dear all, I was wondering if someone could share his or her experience with getting nice iso-STM images from pwscf that would allow me to go beyond trial and error... - what are good stm tip heights (example03 has <1 A) - how to estimate a reasonable bias (to me it seems that 0.1...1 V work OK)

[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Dear all, I am trying to perform a calculation with SOC/Noncolin and hubbard_u, however the calculation fails after the first iteration of the SCF cycle with an i/o error and complains about the missing prefix.hub1 file, which is, indeed, empty; The calculation works without hubbard_U or without

[Pw_forum] pw2wannier90: compute uHu crashes (example works fine)

Dear all, I recently tried computing orbital magnetization etc following example 19 of the wannier package; Works all great, however when I try to adapt this for different systems pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2) crashes when attempting to calculate uHu. - ***

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

, 2018 at 8:01 PM, Christoph Wolf <wolf.christoph@qns.science> wrote: > Dear all, > > I am trying to perform a calculation with SOC/Noncolin and hubbard_u, > however the calculation fails after the first iteration of the SCF cycle > with an i/o error and complains about the mis

[Pw_forum] tefield vs lelfield: physics of gated graphene

Dear all, I was wondering which approach would be better suited to describe an efield applied across a 2D system with surface normal in z direction. Judging from the docs both can be used to apply a field but I am curious if one has an advantage over the other. I further found the "gatefield"

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

(the file SOC.hub1 is created but has 0 bytes). now increasing the k points to 1 2 1 0 0 0 the calculation runs to end; Note that the values above are a maybe a bit random as I was just trying to figure out where the error comes from! HTH, Chris On Sun, Feb 4, 2018 at 9:00 PM, Christoph

[Pw_forum] Color centers and charge states

Dear all, I have recently looked into color centers in ionic solids and I was wondering if someone is familiar with a "reliable approach" to get the charge states right? By that I mean the localization of a charge in let's say Cl defective NaCl should have acquired an excess charge but judging

Re: [Pw_forum] Color centers and charge states

Dear Nicola, thank you for your comment, this was very helpful to get me started! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ Pw_forum mailing list

Re: [Pw_forum] method to create high-symmetry k-paths?

tml for more details on the syntax, it is quite easy. hth On Thursday, November 3, 2016 1:01:05 AM CET Christoph Wolf(??) wrote: > Dear all! > > Sometimes I have to plot the phonon dispersion along a certain k-path > (G->X->R?). > Usually I pick the k-path in xcrysden, then

Re: [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?

Quite hard to say with the naked eye... A few suggestions: 1) get a structure file (cif) file from a repository (crystallography.info etc) and convert it to an QE input file using the script cif2cell with the option -p quantum-espresso 2) check structure files published by other groups (I think

[Pw_forum] Typical "energy resolution" of QE

Dear experts, I am curious to which decimal a typical DFT calculation (more specifically PW Pseupotential based) is considered realistic. In other words, at which "DeltaE" are KS states inevitably degenerate? Thanks in advance for your help and time! Chris Ewha womans University, Seoul, Korea

[Pw_forum] projwfc partially occupied levels above Fermi level

Dear all, I have a probably silly question I cannot wrap my head around: a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it through projwfc. I am having a hard time interpreting the charges, however:

Re: [Pw_forum] projwfc partially occupied levels above Fermi level

Dear Carlo and Warren! Thanks for your replies which were very helpful! The system is an MgO supercell (64 atoms) with a substitution of a single Fe. I am trying to figure out what changes when the Fe moves from a bulk position to a surface (adatom) and the pdos of the bulk was giving me a

[Pw_forum] charging a metal ion in front of insulating plane

Dear all, I am struggling to charge a metal ion in front of an insulating MgO plane; I build an inversion symmetric 5-layer MgO plane and place an ion 2 A away from it. The relaxation of the system gives ~1.7 A for the neutral and 2.1 A for the (tot_charge=-1) charged ion. When looking at the

[Pw_forum] [Re:] charging a metal ion in front of insulating plane

Sorry for the prematurely sent email just before; to follow up: I can see that the Fe magnetic moment changes quite a lot but the charge does not. Is there any "trick" to force the charge to reside more on Fe? I read that constraint DFT would allow this but is not available currently in QE (I am

[QE-users] Metal-substituted semiconductor: treat as metal or insulator for phonons

Dear all, I have a fairly general question and I hope I can pick someone's brain: If an insulator or semiconductor is doped with a metal narrow bands determined by the crystal field emerge and often the fermi level lies within one of the bands, i.e. the "bands cut the fermi level", which is

Re: [QE-users] Metal-substituted semiconductor: treat as metal or insulator for phonons

Dear colleagues, Thank you all very much for your input which was a great help. With regard to the last hint (distortion of the octahedral configuration and HSE) I wanted to ask if there is a "correct" strategy to find the (Jahn Teller) distorted configuration. I tried to replace the Fe iron for

[QE-users] Metal-substituted semiconductor: treat as metal or insulator for phonons

Dear all, I have a fairly general question and I hope I can pick someone's brain: If an insulator or semiconductor is doped with a metal narrow bands determined by the crystal field emerge and often the fermi level lies within one of the bands, i.e. the "bands cut the fermi level", which is

Re: [QE-users] Metal-substituted semiconductor: treat as metal or insulator for phonons

Dear colleagues, Thank you all very much for your input which was a great help. With regard to the last hint (distortion of the octahedral configuration and HSE) I wanted to ask if there is a "correct" strategy to find the (Jahn Teller) distorted configuration. I tried to replace the Fe iron for

[QE-users] Dipole corrections (dipfield) and the position of the slab

Dear all, After trying for a few days I am still a bit puzzled by the "proper application" of the dipole correction. To test this I have made a sheet of graphene added hydrogen below and fluorine above. I then apply the following corrections: tefield = .true. dipfield =.true. and

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

might > be useful to set the flag assume_isolated='2D' > > Regards > > Thomas > > Zitat von Christoph Wolf : > > > Dear all, >> >> I am still observing something strange in my slab + dipole correction >> calculation that I do not fully understand. >>

[QE-users] dipole correction - "saggy" electrostatic potential?

Dear all, I am still observing something strange in my slab + dipole correction calculation that I do not fully understand. When using dipfield+tefield (eopreg and emaxpos well within the vacuum region) I encounter a "saggy" electrostatic potential (plot_num=11) despite the sawtooth efield

[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

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] 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] 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

[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

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

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] 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

[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] 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

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] 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

[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,

[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

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] 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

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] 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] 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

[QE-users] hybrid HSE much more stable convergence with PAW than NC

Dear all, I found something rather curious and I was wondering if this is systematic or a glitch. When working with hybrids (HSE06) PAW pseudos work much better than NC despite everything else (equilibrium structure, bands, phonons) being virtually identical. Is there a reason for PAW showing

[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] 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] 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] 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

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

[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

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

[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 (

[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] 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] 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] 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] 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

[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

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!

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] 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] 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

[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', &

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] 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

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

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