Re: [QE-users] The features/capabilities of q-e/pwscf.

It is Wikipedia, you can just edit the page if you want. I personally cannot because for some reason unknown, they have blocked a massive subnet of Italian IP address, included mine. Cheers -- Lorenzo Paulatto On Sat, 20 Jun 2020, 04:30 Hongyi Zhao, wrote: > Hi, > > I noted the wiki

Re: [QE-users] SCF calculations on WN supercell not converging

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___

Re: [QE-users] Error in installing thermo_pw with qe-6.5

has errors related to this. Thanks and regards. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/u

Re: [QE-users] optimization under pressure

is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-cent

Re: [QE-users] Error in routine latgen (13): wrong celldm(3)

ww.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [QE-GPU] Input is ignored in vc-relax calculation

Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS? -- Lorenzo Paulatto On Fri, 29 May 2020, 19:52 Yuvam Bhateja, wrote: > Hey, > I am running my vc-relax calculation on google colab through cuda compiled > QE and it is showing error like - > Serial multi-threaded version,

Re: [QE-users] Still not a group! symmetry disabled

Hello Anonymous, this is really tiny:   A =   2.5200 kind regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum

Re: [QE-users] SCAN functional in QE-6.5

gt;) 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/quantum-espresso) us

Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]

he e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso <http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org <mail

Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]

ttps://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] running error with ubuntu-20.04

> 2. The --host command line parameter, via a ":N" suffix on the > > hostname (N defaults to 1 if not provided) > This is an mpiexec error, not a qe error. Did you try to just do what it asks? Add the option --host localhost:4 (or whatever number of cores you have) to mpiexec (i.e. before pw.x). A

Re: [QE-users] Error in routine latgen (13): wrong celldm(3)

he cell pass from 24 to 30). Could you please help me to solve this problem? Below I'm attaching the input of pw.x, ph.x and the -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users m

Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation

-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] generate the pseudopotential

ng list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] phonon calculation : Vibrational frequency with no-intensity

you use fixed occupations from the beginning, or you follow the scf calculation (with smearing) with non-scf one (with fixed occupations). hth -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

Re: [QE-users] TB09, TPSS

Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lore

Re: [QE-users] problem in cp.x parallel calculation version 6.4 and 6.3

exact conditions where it happens : many people are running cp in parallel without issues. kind regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum

Re: [QE-users] About the ONCVPSP pseudopotential suitable for Quantum ESPRESSO.

e for Quantum ESPRESSO. Could you please give some hints on this issue? Thanks a lot in advance. Regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.qu

Re: [QE-users] QE Performance on cluster and AMD

-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users m

Re: [QE-users] High symmetry path and k points

resso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espre

Re: [QE-users] Raman output displaying stars

uantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

Re: [QE-users] Why some of the keys used by input file start with &, some not?

ally cannot figure it out, any hints? Regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/list

Re: [QE-users] epsilon.x and hybrids

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantu

Re: [QE-users] Problem using hse calculation

rted by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centr

Re: [QE-users] Wrong representation solved by nosym but implies crazy frequencies and looses phonons symetries

very much for your help. Antoine Jay LAAS-CNRS Toulouse France ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto

Re: [QE-users] Error to create pseudo-potential using virtual_v2.x

ists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Error in running QHA calculation

ror: End of file Phonon DOS and Quasiharmonic calculations have finished. Now you can analyse these data using Gnuplot or xmgrace Enjoy! what is this error due to and how can I solve it? Thanks ___ Quantum ESPRESSO is supported by MaX (www.max-centre.e

Re: [QE-users] Advices on ralaxing perovskite supercells

total force is raising with each bfgs step. Maybe I will have to keep the default values for etot_conv_thr and forc_conv_thr. That is normal if you start from a saddle point, although it should decrease eventually cheers -- Lorenzo Paulatto - Paris

Re: [QE-users] vc-relax crashes

If you are actually using QE 6.5 as you say, there may be some strange un-printable character in your input file. Try to see if cat -v inputfilename.in reveals anythng cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] How to define multiplication in QE job script

calc $alat/6.4) echo $c_over_a hth -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Initial Guess Suggestion

org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

antum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.qu

Re: [QE-users] how to study adsorption energy (Sydney Liu)

appreciate it!! Using windows10 WSL you can do more or less everything as in Linux. https://docs.microsoft.com/en-us/windows/wsl/install-win10 for ease of use I would recommend putting Ubuntu which is the most mainstream. cheers -- Lorenzo Paulatto - Paris

Re: [QE-users] C3 symm

-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum

Re: [QE-users] What's representation 0 in ph.x?

that involve CO, then diagonalize it, but it is not currently implemented. hth -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] What's representation 0 in ph.x?

frequencies are not at Gamma, there is nothing to worry about. cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum

users@lists.quantum-espresso.org

Thanks a lot, Corrado ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris _

Re: [QE-users] Disable final scf cycle in vc-relax

quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list u

Re: [QE-users] Expectation values of total angular momentum in SOC case

stant, e.g. because of symmetry reason or dimensionality. (See Wannier90 example 17 or 18) cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espress

Re: [QE-users] Ice vibrational density of states

ead, and simply read the frequencies in the output. regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.

Re: [QE-users] Expectation values of total angular momentum in SOC case

good quantum number anymore once I have SOC. Thus, I actually have to look at the total angular momentum, J. Is it possible to get the expectation values of J? Does it make sense at all to think about implementing it? Regards Thomas -- Lorenzo Paulatto - Paris

Re: [QE-users] phonon dispersion relation from the full IFCs

You're clearly doing dinner wrong, but you're not providing enough information to say what. I would recommend you study the code and literature and understand how one comes from the other before changing parameters. P.s. alpha is an inverse length. Regards -- Lorenzo Paulatto On S

Re: [QE-users] phonon dispersion relation from the full IFCs

Research Chinese Academy of Sciences 72 Wenhua Road, Shenyang 110016, China email:jqhuang...@imr.ac.cn -原始邮件- 发件人: "Lorenzo Paulatto" 发送时间: 2020-01-09 03:56:21 (星期四) 收件人: users@lists.quantum-espresso.org 抄送: 主题: Re: [QE-users] phonon dispersion relation from the full IFCs Thank you

Re: [QE-users] phonon dispersion relation from the full IFCs

ds on the direction), this will definitely not work. Otherwise, you may get something decent. cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.qu

Re: [QE-users] 'cell_dofree' and 'relax'

> Do we need to mention cell_dofree in the case of calculation = "relax" ? > No > I need to relax only the atomic positions so I chose calculation = > "relax", but it is written in the input file description of pw.x that the > default value for cell_dofree is "all" or this only if vc-relax is chos

Re: [QE-users] Is this a bug in vc-relax of QE-6.4.1

I think that stress is not computed when using spin orbit coupling with PAW datasets, it shouldn be stated in output anyway, I recommend you check. Regards -- Lorenzo Paulatto On Tue, 24 Dec 2019, 03:51 Jibiao Li, wrote: > Dear QE community, > > I am performing vc-relax calculations

Re: [QE-users] qe not finding fftw3.h

ec 10, 2019 at 10:48 PM Lorenzo Paulatto <mailto:paul...@gmail.com>> wrote: Hello Mahmood, I do not think that INCLUDEFFTW is a variable that is used by the current QE configure script. What you can quickly do to solve this problem is either copy fftw3.h from /share/a

Re: [QE-users] Required configuration of desktop computer for DFT calculations

Savy. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRES

Re: [QE-users] qe not finding fftw3.h

ttps://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Virtual Crystal Approximation for non-neighboring elements

@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] How to plot phonon band structure with LO-TO splitting

(may be  wrong but giving it a try)two separate gamma calculation one with epsil=.false. and other with .true.for this. If you have any previous experiencethen you can save my computational time. regards Bhamu On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <mailto:paul...@gmail.com>&

Re: [QE-users] How to plot phonon band structure with LO-TO splitting

Could someone please guide me how to plot phonon band structure with the LO-TO splitting? LO-TO splitting is automatically included if you do the phonon calculation for an insulator (i.e. no smearing in pw.x) kind regards -- Lorenzo Paulatto - Paris

Re: [QE-users] Error in interploation of IFCs by matdyn.x

is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre

Re: [QE-users] force constant

ese files to obtain all the q-points in the star. Finally, as you are using a competing code, I'll plug my own, it does three-body force constants from perturbation theory, phonon lifetime, thermal conductivity and all that: http://sf.net/p/d3q kind regards -- Lorenzo Paulatto - Paris

Re: [QE-users] force constant

Remove the slash at the end, like in my email -- Lorenzo Paulatto On Wed, 9 Oct 2019, 11:10 David Kostov, wrote: > Dear Lorenzo > > Thank you for your support. But it does not work. I got the following error > > > forrtl: severe (59): list-directed I/O syntax error, unit

Re: [QE-users] force constant

riginal espresso.ifc2 format. It is because I need this force constant file to use for thermal conductivity calculation with ShengBTE. Thank you in advance. D. On Monday, October 7, 2019, 5:01:23 a.m. CST, Lorenzo Paulatto wrote: Errata: you need to put the grid dimensions, then the nu

Re: [QE-users] force constant

esso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@list

Re: [QE-users] Relaxation of Tungsten disulfide (WS2)

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in QE

moves from there. kind regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Electron freezing

(www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

Re: [QE-users] Can we calculate pressure from just relaxation result?

antum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] dielectric constant calculation

hich part of my input files might cause this? Best, Jay ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___

Re: [QE-users] Error in routine write_rhog (1): error opening file ./tmp/pwscf.save/charge-density

> Could someone please suggest me how to solve this trouble? > The staff who compiled the code should be able to help Regards > > Regards > Bhamu > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list u

Re: [QE-users] STM -> Role of heightmax and heightmin tags

-- Lorenzo Paulatto I would like to understand the physical meaning of these > tags for experimental STM tip. It says that height min > should be somewhere in the bulk, does that mean the STM > tip goes deep inside the material? > They have no physical meaning, they are calculatio

Re: [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

On 10/07/2019 08:29, Dr. Thomas Brumme wrote: If it is just a rotation of the whole cell you could try rotating it back... The tool PW/tools/scan_ibrav.py fro mthe 6.4+ versions of the code can do this kind of rotation, of course it must be used in pair with a brain. cheers -- Lorenzo

Re: [QE-users] Density Guess and wfc guess

ntial i.e. at each iteration the accuracy is multiplied by a factor (hopefully <1) which is more or less constant. Even if you start with a better guess, you may only save a couple iterations hth -- Lorenzo Paulatto - Paris ___ Quantum ESP

Re: [QE-users] cell_dofree = 'volume'

only uses energy to decide convergence. Its disadvantage, is that it only uses energy to estimate convergence. What you can always do, is a few constant-cell relax at different values of ibrav, then fit with ev.x cheers -- Lorenzo Paulatto - Paris

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] RE: Hydrogen pseudopotential file error:

version of the code you are using, and how you compile and run it regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists

Re: [QE-users] Hydrogen pseudopotential file error:

-- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [PW_forum] IFC file structure

Aerospace Engineering ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulat

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

Re: [QE-users] dilectric constant

sers ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___

Re: [QE-users] Core wavefunction(Lorenzo Paulatto)

ughts are welcomed. Best regards, Mehmet Emin Kilic, PhD - Hello, If you want to do spectroscopy with the xspectra code, it does not work like that. You do not need an all-electron pseudopotential, but a pseudo generated with a 1s1 core. -- Lorenzo Paulatto On Fri, 31 May 2019, 07:35 emin klc,

Re: [QE-users] Core wavefunction

Hello, If you want to do spectroscopy with the xspectra code, it does not work like that. You do not need an all-electron pseudopotential, but a pseudo generated with a 1s1 core. -- Lorenzo Paulatto On Fri, 31 May 2019, 07:35 emin klc, wrote: > Dear QE experts, > > I have tried to ge

Re: [QE-users] vc-relax

l_base.f90 and at line 84 change LOGICAL :: enforce_ibrav = .FALSE.! True if ibrav ... to LOGICAL :: enforce_ibrav = .TRUE.! True if ibrav ... (do not forget to recompile pw.x) to use cell_dofree="ibrav" together with any other cell_dofree hth -- Lorenzo Paulatto - Paris _

Re: [QE-users] Three-dimensional plot of a band structure

"file.dat" using 1:2:3 with image or any other plotting software hth -- Lorenzo Paulatto - Paris ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.

Re: [QE-users] cell_dofree with BFGS relaxation

METERS pw.out.damp_pr but we see that the z-component of axis 1 & axis 2 are held fixed, which for my needs is very good> Is there any way to make bfgs hold the z-component of axis 1 & 2 fixed, like how we see for the damp_pr example? Best, Daniel On Tue, Apr 30, 2019 at 2:16 PM Lo

Re: [QE-users] cell_dofree with BFGS relaxation

hm. Here I have attached sample input for both the bfgs and damp_pr algorithms https://drive.google.com/file/d/17Bt8HHL55yG75cba6awvl8E_wo20KDYI/view?usp=sharing. Perhaps I have one of the settings wrong? Best, Daniel On Tue, Apr 30, 2019 at 1:07 PM Lorenzo Paulatto <mailto:paul...@gmail

Re: [QE-users] cell_dofree with BFGS relaxation

true that some times damped dynamics is more reliable. I.e. I recently did some relaxations with cell_dofree="shape", as BFGS was not findign the minimum for some volumes, I just put cell_dynamics="damp-pr" ion_dynamics = 'damp' with everything default. cheer

Re: [QE-users] Calculate el-ph interactions from external IFCs

esso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@li

Re: [QE-users] forrtl: severe (71): integer divide by zero QE 6.4.1

trying to get this library to work around ~2016 that I have never tried it again since. cheers -- Lorenzo Paulatto - Paris ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] forrtl: severe (71): integer divide by zero QE 6.4.1

trying to get this library to work around ~2016 that I have never tried it again since. cheers -- Lorenzo Paulatto - Paris ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] How can I reproduce correct phonon frequencies ?

Hello, did you try to set a direction for the LO-TO splitting in the dynmat input? Kind regards -- Lorenzo Paulatto On Fri, 26 Apr 2019, 10:16 Atsushi Yamada, wrote: > Hi, > > I'm beginner of QE (just I started to use it from a week ago) and I'm > facing a problem that

Re: [QE-users] Spin-orbit coupling (SOC) calculation with ultrasoft pseudopotential (USPP) using QE?

he time to do a literature search of tantalium arsenides, if you want to get a precise answer you need to provide: 1. your results 2. the literature results 3. an explanation of why you think that 1 is different from 2 cheers -- Lorenzo Paulatto - IMPMC/CNR

Re: [QE-users] Error with IFC generation

h three bodies, is a bit of an headache. kind regards -- Lorenzo Paulatto - Paris ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Change in temperature control for md simulation in QE 6.4.1 compared with 6.3 -- perhaps instead an issue with detecting symmetry??

ity                                 phone: 1-336-758-5510 Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin Physical Lab ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

Re: [QE-users] Symmetry Errors of Phonon calculations appear

parameters via ibrav=0 you use ibrav = 8 celldm(1) = 7.569746 celldm(2) = 1.627307 celldm(3) = 6.786999 which allows the code to correctly find the symmetry operations. The rest of the calculation is identical, same unit cell to 1.e-7 HTH -- Lorenzo Paulatto - Paris

Re: [QE-users] Symmetry Errors of Phonon calculations appear

not manage to reproduce your error with a reduced cutoff and k-points, please provide also the output files. kind regards -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

Re: [QE-users] Quantum ESPRESSO v.6.4.1

ibrav.py" codes from PW/tools to find ibrav from simple cell coordinates (they do not work if the cell has been rotated, but I'm working on that) thank you Paolo -- Lorenzo Paulatto - IMPMC/CNRS/SU Paris ___ users mailing list users@lists.q

Re: [QE-users] vc-relax for orthorhombic systems

get different results. Rinse and repeat until you don't. cheers -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] query on number of k points in nscf

;mailto:giovanni.cant...@spin.cnr.it> gcant...@gmail.com <mailto:gcant...@gmail.com> Phone: +39 081 676910 Skype contact: giocan74 Web page:https://sites.google.com/view/giovanni-cantele ___ users mailing list users@lists.quantum-espresso.org https:

Re: [QE-users] vc-relax for orthorhombic systems

is email. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espr

Re: [QE-users] Convergence of dexx using hybrid functionals

rashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] ?==?utf-8?q? vc-relax fixing ibrav

Just to be clear: only available in qe 6.4 and later. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Tue, 2 Apr 2019, 08:47 Ing. Martin Matas, wrote: > Dear Joaquim, > > I believe cell_dofree='ibrav' should do the work. The ibrav choice is >

Re: [QE-users] Symmetry Operations in Reciprocal Space

user. hope this applies to your question. regards -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Comparison of output from ev.x executable with pressure versus distance obtained from direct numerical derivation

Dear Nicolas, What do you mean by direct numerical derivation? How many points did you use for the fit, and for the derivation? My guess is that the chisq (chi squared?) factor is purely accidental. Regards -- Lorenzo Paulatto CNRS /SU Written on a virtual keyboard with real fingers On Sun, 31

Re: [QE-users] Hi

. hth On 3/28/19 6:09 PM, yasmin kani wrote: I don't know how to calculate band gap from the outputs of band calculation ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lo

Re: [QE-users] pw.x prints the first few lines and segmentation fault

Hello Pietro, Is this patch already in the git developer branch? Because I am getting a similar segfault on Bluegene with xlf, and I would like to test if the patch fixes it. Cheers -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Fri, 22 Mar 2019, 17:16 Pietro Davide

Re: [QE-users] Symmetry Operations in Reciprocal Space

reciprocal lattice? I.e. if k'=k+G with G = i b1+ j b2 + k b3, i,j,k are integers, b1, b2, b3 are the basis of the reciprocal lattice, than k' and k are equivalent because of reciprocal-space periodic boundary conditions. kind regards -- Lorenzo Paulat

Re: [QE-users] Error receiving during installation of qe_ver_6.4

even "make veryclean", than repeat ./configure and make kind regards -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

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