[QE-users] Nickel slab not converging with SSSP efficiency.

Dear Tom, I have never used assume_isolated = 'esm', but I would shift the slab z coordinates so it appears near the supercell center. I have no idea why the SCF calculation converged with ONCV and not with the SSSP pseudopotentials. Do the results (DOS, relaxation, magnetization) that converged

[QE-users] discontinuities in phonon band and 2D phonon bandstructure

Rijan, You may find discontinuities in the phonon dispersion when approaching the Gamma point from different directions in non-cubic systems. I would be surprised if your system has cubic symmetry. The discontinuities and the LO-TO splitting are due to the non-analytic term as Lorenzo has alread

Re: [QE-users] Thermodynamics with DFT+U

Iurii , Thanks again. I am trying with determine_num_pert_only = .true. Running pw.x I got the error “Too many atoms. The dimensions of Hubbard_V must be increased” en el archivo. Browsing in the source files I see that I can solve it increasing the parameter natx in the file /home/software/qe-6

Re: [QE-users] Thermodynamics with DFT+U

From: users on behalf of EDUARDO ARIEL MENENDEZ PROUPIN Sent: Wednesday, December 6, 2023 10:24 To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Thermodynamics with DFT+U Hello! I have read this thread, which is from three years ago, and I would like to know if there is any u

Re: [QE-users] Thermodynamics with DFT+U

Hello! I have read this thread, which is from three years ago, and I would like to know if there is any update, consensus, or a study about this issue. The topic of the thread was how to compare the energies of two systems when there is at least one element subject to Hubbard correction, in the

[Pw_forum] problems with pressure calculation

Dear Paolo, Thanks for your advice. The wild pressure oscillations dissapear using a smaller value of con_thr. >it looks like a nonlinear interaction between symmetry and insufficient >convergence of self-consistency. If you reduce the convergence >threshold >to conv_thr=1.0e-8 or so (default is 1

[Pw_forum] problems with pressure calculation

Dear colleagues, I have found strange differences in results for the calculation of pressure using pwscf in versions 4.3 and 5.0.N (N=1,2). We are calculating wurtzite CdSe, using the following UPF files. PAW calculation Cd 112.4 Cd.pbe-dn-kjpaw_psl.0.2.UPF Se 78.96000 Se.pbe-n-kj

[Pw_forum] is it orthorhombic or triclinic?

I cannot answer about Materials Studio (few people can afford it). I think it is not just a matter of lattice parameters. The unit cell may be orthorhombic, but the basis may not be invariant for the symmetry operations of orthorhombic space groups. l giorno 06/mar/2013, alle ore 09.50, Krishna

[Pw_forum] Can QE5.01 do RAMAN with GGA?

Is there evidence that GGA is better than LDA for phonons and Raman ? Eduardo Menendez University of Chile -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121219/8ae054ff/attachment.html

[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

Hi, Probably you will want to apply a shift to obtain a correct bandgap. If you want to do it with the option shit=..., first read PRB 48, 11789 (1993). epsilon.x has implemented what is called "naive scissors correction". The correction is easy to implement, and I have a working one for version 4.

[Pw_forum] Putting a strain on a BCC

Dear Ben, If you want to do many calculations with different values and shapes of the strain tensor, the following shell script may be helpful. This is for hexagonal crystals, you can adapt it for BCC or for any crystal structure. http://www.gnm.cl/wiki/index.php/Ejemplos/Script4 -- Mens

[Pw_forum] Weird jump in phonon dispersion at Gamma point

Dear Yao, The jumps probably are right. They appear in non-cubic systems. For very very small wavevectors, when w_TO ~ cq (c the speed of light and q the wavavector) , the phonon are coupled with photons and form the excitation known as phonon-polariton (PP). When the PP equations are solved the ju

[Pw_forum] HYBRID XC not allowed in non-scf calculations

Hi Layla and everybody, Let us forget the nscf calculation for the moment, as my scf calculation was probably not fine. I have a strongly anisotropic unit cell, and large enough not to dare to attempt to build a quasi-cubi one, that would have about 360 atoms. For anysotropic cell, INPUT_PW instr

[Pw_forum] CIF to PWSCF

Hi Ben One problem is that the QE input files contains not only the structure, but parameters for the quantum calculation. So, we have to edit the file, using copy and paste when possible. The main problem is that the CIF files contains olny the atomic coordinates that are non-equivalent by the sym

[Pw_forum] HYBRID XC not allowed in non-scf calculations

Hi, Why ? Error in routine setup (1): HYBRID XC not allowed in non-scf calculations I guess that to compute the exchange potential one needs to use the SCF wavefunctions, and not only the charge density, and for this the input/output of the wfc must be restructured. Is it implemented in

[Pw_forum] Raman spectra

I think you need to use dynmat.x and obtain something like the following in the standard output # mode [cm-1] [THz] IR Raman depol 1 0.00 -0.00010. 0.0.7298 2 0.000.0. 0.0.4596 Then, look at htt

[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

Hi, You may use ibrav=0, 3, or 14. For 3 or 14, you need to find the atomic coordinates referred to the primitive vectors. For ibrav=0, you can express the coordinates and the vectors in cartesian components. Once you understand well the structure, this site is useful to do the transformations of

[Pw_forum] ecutwfc convergence

Yusuf From: Eduardo Ariel Menendez Proupin http://www.democritos.it/mailman/listinfo/pw_forum>> To: pw_forum at pwscf.org <http://www.democritos.it/mailman/listinfo/pw_forum> Sent: Wednesday, September 26, 2012 7:18 PM Subject: Re: [Pw_forum] ecutwfc

[Pw_forum] ecutwfc convergence

Dear Yusufm ecutwfc and ecutrho depend only on the hardest of the pseudopotentials used for the atoms in the molecule or the crystal. If your molecule is C32 and have no other elements, you can make tests with a C2 (which does not exists, I guess), and the cutoffs for C32. Anyway, if your are goi

[Pw_forum] functionals and pseudopotentials for bandgap.

Dear fellows, I am swimming (but not diving yet) in the sea of hybrid functionals. I need to estimate bandgap corrections of a crystal made of benzene-like molecules. After some googling, I am almost at the same place, but looking to the HSE functional, and I tested the HSE and the TPSS with the e

[Pw_forum] Error while parsing atomic positions

As S. Baroni noticed with better aye than me, "O" is different from "0", but also you have set too many atoms positions are equivalent due to translational symmetry. Positions (0,0,0), (1,0,0), (0,1,0), etc are the same. Also, with ibrav=2, you need to set only the positions of ONE Ga and ONE As in

[Pw_forum] differences in vdW_kernel_table

Hi, I generated the file vdW_kernel_table with version 5.0.1 and it is different from the filecoming with the 4.3.2. Should they be different ? The first numbers that are different are 1.91402358203250E+07 vs 1.87278875106385E+07 -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplica

[Pw_forum] HOMO,LUMO isosurface, USPP or NCPP?

Dear Yavar USPP and NCPP are mathematical methods to approximate the solution of the same physical problem. Hence, there must be no physically different results, unless one of the pseudopotentials is faulty. Both types of pseudopotentials have cutoff radii, which are larger for NCPP than for USPP

[Pw_forum] optical properties (bhabya sahoo)

Dear Bhabya Optical properties in RPA make pp use bin/epsilon.x read Doc/eps_man.pdf no example, but it is straightforward reading the manual. Optical properties by TDDFPT (absolutely better than RPA for isolated systems, buy still in progress for periodical systems) make tddfpt read documentatio

[Pw_forum] Ba pseudopotential for spin-orbit calculations

Hi, Is there any Ba pseudopotential available that can be used for spin-orbit calculations (generated with fully relativistic hamiltonian). Thanks, -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +

[Pw_forum] runtime error for GWW in example01-benzene

Hi, I have found runtime errors running pw4gww.x in the example01 (benzene) when the code is compiled with gfortran, either serially or parallel. Using Intel compiler and OpenMPI bilt with Intel compilers, the problem is solved. I report this error because of my system is quite extended, I guess, a

[Pw_forum] Small value of stress at equilibrium (T=0,P=0)

Relax again from the last structure and you should get smaller residual stress. Otherwise, increase the cutoffs. Please, read this http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress Stress smaller than 10 kbar in a solid generally have little effect. Eduardo Menendez

[Pw_forum] Rydberg to kJ/mole

>Is there any normalisation to be made? Dividing by the number of molecules per unit cell (if there is one per >asymmetric unit, this would refer to 8 for an orthorombic case, e.g.)? QE gives the energy of the cell defined in the input. >I'm not sure, what the "reference" of the calculated Rydber

[Pw_forum] mathematical method for computing in quantm espresso

Read this espresso-4.3.2/TDDFPT/Doc/turboTDDFT-CPC.pdf or Comput. Phys. Commun. 182 (2011) 1744-1754. and the user guide at www.quantum-espresso.org For the optical properties there is also a less sophisticated approach implemented in the epsilon.x code, the manual is in the file espresso-4.3.2/D

[Pw_forum] Eyvaz Isaev

I wish to express my sadness from Prof. Eyvaz Isaev departure. At the beginning I was reluctant to use the forum byte allowance to express my private condolence and thought that the obituary by Paolo was enough. Although I did not have much interaction with him, I appreciated him as one of the most

[Pw_forum] doubt on TDDFPT output

Hi, I am rather confused with the TDDFPT output. In the turbo_spectrum run I pretend to obtain the polarizabilty \alpha_{33}, and I set the input as &lr_input prefix='cnt_21', outdir='./temp', itermax=1 itermax0=4000 extrapolation="osc" epsil=0.0073495 units=1 start=0.d0 end=

[Pw_forum] Dynamic polarizability of C60

Hi Anne, and everybody, My question about the dynamical polarizability was more for the developers, because I don not find it clear in the documentation. Let me focus my question The electronic dynamical polarizability is calculated with the turbo-TDDFPT code. Then, what dynamic polarizability i

[Pw_forum] Regarding raman spectra

Hi, save the data in a file, let's name it archive.dat call gnuplot with the command of the same name. Inside the gnuplot terminal, plot "archive.dat" using 2:5 with impulses or plot "archive.dat" u 2:5 w i that will produce a plot of vertical lines. If you want a continuous curve, you need t

[Pw_forum] Dynamic polarizability of C60

What is exactly this dynamical polarizability? Does it include the electronic , phonon or both contributions? What are the frequency units (THz, eV? ) in the example 33. &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00

[Pw_forum] scaling of turbo_lanczos.x

I have one more question ? What is nipol ? The manual reads nipol 1 if ipol < 4; 3 if ipol=4 Determines the number of zeta coefficients to be calculated for a given polarization direction. I think this z is the $^{m}z_{ij}$ present in Eqs. 33, 34-

[Pw_forum] scaling of turbo_lanczos.x

Hi I am calculating optical spectra of a carbon nanotube with turbo-TDDFPT. I would like to know how scales the cost and the needed parameters with the size of the unit cell. As only the gamma point is allowed I need to replicate the unit cell. for example, if I duplicate the unit cell, how scales

[Pw_forum] why is the tetrahedron interpolated DOS step-like?

as k-points. I do not think that you are meaning that, as k-points sampling is not a matter of solid state textbooks. Thanks, and nice weekend Eduardo On Dec 9, 2011, at 1:33 PM, Eduardo Ariel Menendez Proupin wrote: >* Dear all,*>* *>* I would like to know if the step-like aspect of a DO

[Pw_forum] why is the tetrahedron interpolated DOS step-like?

Ariel Menendez Proupin wrote: >* I would like to know if the step-like aspect of a DOS calculated with*>* the >tetrahedron interpolation is what is expected to be. Please, take*>* a look at >the figures attached.* your system is quasi-1d, or at least, the k-point grid is, am I correc

[Pw_forum] Al pseudopotential and elastic properties

Hi J?rg, Not certainly with Al, but with other elements I have some experience in elastic constants. I think you are doing things fine, but anyway I have a few comments 1) Using Ultrasoft pseudos I recently needed to use a cutoff of 60 Ry to obtain results converged and consistent when calculated

[Pw_forum] why is the tetrahedron interpolated DOS step-like?

Dear all, I would like to know if the step-like aspect of a DOS calculated with the tetrahedron interpolation is what is expected to be. Please, take a look at the figures attached. I would expect something soft or at least a polygonal line with slope. I have looked at flib/dost.f90 and checked t

[Pw_forum] change in Fermi Energy with ecutoff, Vacuum and degauss

Deepak, Periodic calculations have several components of the electrostatic energy that are separately infinite, but added they cancel. Instead of dealing with infinites, they are usually eliminated in plane wave codes setting to 0 the G=0 components of the Fourier transforms. I guess that Quantum E

[Pw_forum] Problem With Total-Energy Convergence vs. ecutwfc

As Nicola said, what matters are the energy differences. Please, check that the forces and stresses are converged. From a practical point of view that is enough. To be happy, I prefer that the energy also converge. I think the non convergence is the (frequent) fault of the pseudopotential. If you a

[Pw_forum] starting charge 209.99992, renormalised to 240.00000

Hi, I am calculating for fcc C60 I am puzzled by the message starting charge 209.2, renormalised to 240.0, th this is with the pseudopotential C.pbe-mt_gipaw.UPF. The difference between 209 and 240 looks a bit too great, it does not depend on the cutoff. in contrast, using with C.pbe-rr

[Pw_forum] Finding effective mass

Dear Padmaja, Quantum ESPRESSO calculates the band energies by a method different from k.p. If you want to calculate an effective mass you can use QE to calculate the band energies in the neighborhood of the desired k-point and then obtain the effective mass doing numerical derivation. If you want

[Pw_forum] epsilon.x and scissor shift renormalization of momentum operator

Hi all, Recently a reviewer has warned me about a problem of the dielectric function calculation that I performed using the epsilon code, where I applied the scissor shift (option shift in the input) to correct the infamous gap problem. Following the referee's criticism I got to an article by Rod

[Pw_forum] about raman?

Neither do I know if the values are correct, it depends on the units, and very details. You should search for experimental values of Raman cross sections in ZnO and compare with yur numbers. However, it is crucial to know what is printed at the output. Regarding the units, in dynmat.f90 I can re

[Pw_forum] Raman on DFT-false-metals

Hi, I would like to calculate a Raman spectrum with PHONON for an insulator that is metallic in LDA and GGA. Is it possible to introduce easily a scissors shift to open the gap and allow the Raman calculation? -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Cienc

[Pw_forum] Why dielectric function of only interband contribution has the features of intraband?

Hi Gui-Bin To avoid intraband contribution it is not enough to use intrasmear=0, you also need to set occupations='fixed' in the PW calculations, at least for the nscf one. The following reads in the manual of epsilon. \emph{intrasmear} is the broadening parameter for the intraband, i.e. metal Dr

[Pw_forum] Pw_forum Digest, Vol 49, Issue 33

Hi Gui-Bin To avoid intraband contribution it is not enough to use intrasmear=0, you also need to set occupations='fixed' in the PW calculations, at least for the nscf one. The following reads in the manual of epsilon. \emph{intrasmear} is the broadening parameter for the intraband, i.e. metal Dr

[Pw_forum] total energy with GW

Hi, I wish to know if the GWW code calculates total energies of the ground state, such that can be used to obtain defect formation energies or elastic constants. If not GWW, is there any code with that capability? -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Ch

[Pw_forum] LO-TO splitting in dynmat.x

Just to add a reference, an analysis of the polaritons in non cubic crystals can be found in this article. R. Loudon, Advances in Physics, 2001, Vol. 50, No. 7, 813-864 This article was originall y published in Advances in Physics, volume 13, 1964 . It attracted 1147 citations by October 2001,

[Pw_forum] About band plot

Hi Padmaja, Please, study the example05 example05: This example shows how to use pw.x and postprocessing codes to make a contour plot in the [110] plane of the charge density for Si, and to plot the band structure of Si. The code is not aware of the name of the symmetry points (as fa

[Pw_forum] k-point

Abolore,I do not know any standard set of k-points for monoclinic system. Chose the points that you think are representative, e.g, half of every reciprocal lattice vectors, and path between them. I suggest you first calculate the DOS, locate the points of the valence band maximum and conduction ban

[Pw_forum] why are there two Fermi energies?

I am sorry, Murphy's law has just acted. Find the figures here http://www.gnm.cl/emenendez/uploads/Temp/impurity-energy.eps http://www.gnm.cl/emenendez/uploads/Temp/impurity-fermi.eps Finally, I plotted Energy vs magnetization. Indeed, I have a minimum at total magnetization equal 1. However, the

[Pw_forum] why are there two Fermi energies?

Hi Paolo, >>* the restriction is in this code *>>* if ( ((MOD(NINT(tot_magnetization_),2) == 0) .and. (MOD *>>* (NINT(nelec_),2)==1)) .or. & *>>* ((MOD(NINT(tot_magnetization_),2) == 1) .and. (MOD *>>* (NINT(nelec_),2)==0)) ) & *>>* CALL errore(' set_n

[Pw_forum] why are there two Fermi energies?

Alexander >Shift in eigenvalues can be seen as produced by external magnetic fiels (a >Zeeman term) then the state with two different Fermi energies may be thought of a >true ground state with only one Fermi level but in the presence of this stabilizing >magnetic field proportional to the differenc

[Pw_forum] why are there two Fermi energies?

Hi, Let me clarify that I found no difference between version 4.2.1 and others. I have used only 4.2.1. I suspected that the Fermi level was a way to control the occupations. However, using different fermi levels will produce different charge densities because the occupation numbers will be differ

[Pw_forum] why are there two Fermi energies?

Hi, Why are there two Fermi energies in certain spin-polarized calculations ? input starting_magnetization(1) = 0.0, starting_magnetization(2) = 0.5, output the Fermi energy is 6.1598 ev !total energy =-502.92538790 Ry i

[Pw_forum] new bfgs: strange behavior doing vc-relax

Dear Max, Thanks for your tests. Your experiments looks nice to be included in a QE tutorial. I think your reasoning is correct. Moreover, the energy should always decrease when you enlarge de basis set (adding G-vectors) because the calculation is variational (within a given density functional).

[Pw_forum] new bfgs: strange behavior doing vc-relax

>Dear Dr. Giannozzi, >thank you for the answer! I could find it myself looking in the output file a bit >more carefully... >One thing, which is somehow contrary to my expectations, is that the final scf >energy is higher >than the last one from vc-relax. Could you, please, elaborate a bit on the >m

[Pw_forum] npool in nscf calculation

Hi, Does it makes sense to use npool in a non self consistent calculation (for DOS) with pw.x ? -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An

[Pw_forum] how to get the Eigendisplacements by ph.x

> want to know how to get the Eigendisplacements by ph.x . what i found in the dyn_G file is just "Diagonalizing the dynamical matrix" Use dynmat.x after ph.x. In the source file you will find the keywords explained PH/dynmat.f90 Good luck, -- Eduardo Menendez Departamento de Fisica Facultad

[Pw_forum] Problems with electrostatic corrections (Makov-Payne or density counter charge) for aperiodic systems in 4.2 version

2) Why the DCC correction is disabled in version 4.2? Indeed when setting asume_isolated = 'dcc' and &EE input parameters to their default values, I obtain an error message "DCC correction is disabled". Looking in the PW/input.f90 subroutine, one found that the dcc correction is disabled by an imm

[Pw_forum] Pw_forum] Shift of Energy

Hi Pari, I think you should read this book. Density functional theory: a practical introduction David S. Sholl,Janice A. Steckel http://books.google.com/books?id=Q8iNmtswLWYC&printsec=frontcover&dq=Janice+Steckel++Sholl&source=bl&ots=BBHL-SfWoi&sig=HLO4FmyafC7bKh22C0Qf1353Lug&hl=es&ei=KfaZTaajF

[Pw_forum] smearing

Alexander, I guess You have used different versions of PWSCF. There have been recent changes in the use of tetrahedra http://www.democritos.it/pipermail/pw_forum/2010-October/018478.html > -- Mensaje reenviado -- > From: "Alexander G. Kvashnin" > To: PWSCF Forum > Date: Tue, 1

[Pw_forum] Wrong ELF values

* Hi, 0http://en.wikipedia.org/wiki/Electron_localization_function and the real Refs. cited there. Regarding the problem of not having the augmentation charge, nor the core charge., Claudia, just take care not to get any conclusion fom the ELF values at points that are within the cutoff radii of t

[Pw_forum] Raman intensity from dynmat.x

Hi, I am studying Raman spectra using the PHONON program. With dynmat I obtain a printout of Raman intensity, e.g., for example15 I get # mode [cm-1] [THz]IRRaman depol 1 1.450.04340. 0.00060.7500 2 1.450.04340.

[Pw_forum] why don't I get an integer magnetization in a finite system

Hi, I am making calculations for a nanocrystal, isolated system in a supercell, only gamma point. I have 10 angstrom separation between a nanocrystal border and the border of the closest image. I am a bit surprised to obtain a non integer value of the total magnetization. total energy

[Pw_forum] hi,effect of temperature

>I used Q.E to calculate the Youngs mudulud of Boron-Nitride nanotube and h-Bn the result are >in agrement with previous calculation. At this stage i want to calcualte the effect of temperature >on the Young mudulus of Boron-Nitride structres. Can Q.E do such calcualtions? >Tahnks for your reply. >

[Pw_forum] Restarting nscf calculations

Hi all, I need to do a PW nscf calculation with many k-points, so many that the wave functions files fill the hard disk. I think the only way to avoid filling the hard disk is using disk_io='none' . However, I need to do a few restarts, because the queue system does not allows such long calculatio

[Pw_forum] PDOS for P symmetry lacking in Ni

Hi Gabriele, Thank you for your comments. I think that better than adding new capabilities to the ld1 program, and a new "opportunity" to users to curse pseudopotentials, it is easier to add to projwfc.x the capability to project onto a Slater or Gaussian orbital that the user can define giving a

[Pw_forum] OPTIONAL VARIABLES FOR RAMAN

Hi, Where can I read the meaning of these options of the PHONON code ? ///--- OPTIONAL VARIABLES FOR RAMAN: + Variable: eth_rps Type: REAL Default:1.0d-9 Description:

[Pw_forum] PDOS for P symmetry lacking in Ni

Hi, I am doing a tutorial example of calculation of the projected DOS in Ni. It produces the PDOS projected on S and D states, but not on P. There are no bound P valence states in nickel. Is that the cause for not having a P partial DOS? States with P-symmetry component may be present in an empty

[Pw_forum] distributed computing

Wonderfull!! It looks like the silicon calculation of example1. Can anyone provide the historical reference of the date and kind of computer that hosted the original calculation? > bit of hubris today - I got QE running on my cell phone... > http://mml.materials.ox.ac.uk/Main/QEN900 -- Eduar

[Pw_forum] GDIS

Hi Koa, I use GDIS to visualize and modify some structures, and to produce images. GDIS can read XYZ files, and a number of other formats, but not a format of Quantum ESPRESSO. GDIS is the preferred interface of GULP and have capabilities for other packages, like SIESTA. It would be nice to have,

[Pw_forum] 'Tetrahedra' and 'scf'

Hi, I think it would be helpful and appreciated to keep scf with tetrahedron method, at least to make accurate SCF calculations. It would also be fine if the program just don't calculate the forces when the tetrahedron methos is chosen, and give a warning for the beginners "forces are not variati

[Pw_forum] A Quastion about stress

> How can we exert a shear force? A short list of readings Introduction to Solid State Physics, C. Kittel, Theory of Elasticity, Landau &Lifshits For simulation with Quantum ESPRESSO, you define a strain and the code calculates stress. You must obtain a relaxed structure (calculation='vc-relax')

[Pw_forum] Young's Modulus

Dear Mohsen Let me comment on your procedure >At first i relaxed nano-tube and obtain the position of carbon atoms in the >ground state. Then i decrease the tube length. A in the relation is the area of >nano-tube (A=pi*R*R which R is the radius of tube). F is the atomic force in >the Z axis whic

[Pw_forum] Young's Modulus

Hi, I think we always know what WE do, but not all of what computers do :-(. Mohsen, did you relaxed the atoms after the compression? Why did you calculate force and not stress. Have you used a finite nanotube and computed the forces upon the atoms of the edge? Finally, how is defined A in E=(F/A)

[Pw_forum] projector for local channel in ultrasoft pseudopotential

Hi Alaska, I recently made a norm conserving Bi pseudo without the 5d semicore states. This can be used with low cutoffs as the ultrasofts. The 5d states has energy of -2.58 Ry, I have seen a recipe in the manual of other code, that states over -3 Ry need to be included in the valence. Hence, this

[Pw_forum] generating pseudopotential for Ti

Hello, I am trying to make an alternative pseudopotential for Ti, and I have the following wanrings and errors, that I have not been able to avoid changing parameters - Generating NC pseudopotential - Generating local potential from pseudized AE po

[Pw_forum] elastic constants and internal strain

Hi all, As far as I understand, PWSCF calculates the stress following Nielsen and Martin, PRL 50, 697 (1985), with expressions updated for ultrasoft pseudopotentials and maybe other thechnical upgrades. In the formalism of Nielsen and Martin, the stress is calculated as a partial derivative of the

[Pw_forum] plane averaged local potential

Hello, I need to calculate plane averaged local potentials, and charges, for a heterostructure. I.e., V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy I think I can do it using PP to get V(x,y,z) in the 3D FFT grid and a write a program that makes the average. Then I want to obtain the macroscopic average,

[Pw_forum] about potentials given by PP

Hello, I have some doubts about the input of the postprocessing code PP Variable: plot_num Type: INTEGER Description:selects what to save in filplot: 0 = charge 1 = total potential V_bare+V_H + V_xc

[Pw_forum] failure with npool

Dear Paolo, Here is the answer to your suggestion a few days ago, concerning the use of versions of zhpev_drv.f90 echo "4.0.4/bin-hpmpi/pw.x" /opt/hpmpi/bin/mpirun -np ${NCPUS} -hostfile nodelist /discolocal/app/Espresso/e spresso-4.0.4/bin-hpmpi/pw.x -in ${inputfile} >> ${outputfile} PWSCF

[Pw_forum] failure with npool

>are you REALLY sure that you made the correct correction? this is the >correct file: >http://qe-forge.org/cgi-bin/cvstrac/q-e/getfile?f=espresso/PW/realus.f90&v=1.38 > > >(by the way, in my previous message, replace

[Pw_forum] how to keep mails in the same thread

Hi, I made a question yesterday. There are replies in the same thread, but after my reply, there are two threads in the Forum archive. Then it will be hard to trace this issue in the future. It has happened to me before and I do not discover the correct way yet :-((. If the original message that

[Pw_forum] failure with npool

Dear Paolo, Axel, and every one, Regarding the timings of 4.1 and 4.0.4, I sent yesterday the outputs produced by both codes. Due to the size of the attachements, the message is awaiting for moderation. I am not sure if I can send attachments to the forum :-(. In any case, find below a summary of

[Pw_forum] failure with npool

:45:53 +0200 > Subject: Re: [Pw_forum] failure with npool > Eduardo Ariel Menendez Proupin wrote: > 1 > >> from addusdens_r : error # 1 >> expected 360., found 101.25021916: wrong charge >> > > actually it looks like the charge is good: it is

[Pw_forum] failure with npool

Hi, I have found a problem with a benchmark calculation with pw.x . It aborts when running with the -npool option. However, it runs normally without the npool option. The calculation uses 34 k-points. I have tried with mpirun -np 32 pw.x -npool 2 mpirun -np 32 pw.x -npool 4 mpirun -np 4 pw.x -np

[Pw_forum] parallel execution of PWscf

>I am using LG Quad core processor machine with PWscf running on linux. I want to know >whether there is any command to run it parallely on the four processors or by default with >simple installation (i.e., ./configure and make all) it uses all the four processors? It depends. configure detects y

[Pw_forum] Fwd: Mixed MPI-OpenMP

Hi, I read the following in Paolo's announcement of version 4.1 * mixed openMP-MPI parallelization: both CP and PWscf have been demonstrated to run on 65536 processors 1) How should one compile and run? I could not find it on the manual. 2) Could someone, please, suggest a strategy to mix O

[Pw_forum] Strain calculation through quantum espresso (Giovanni Cantele)

Hi DS Strain is a geometrical property. If you want a fast calculation, just use the Bilbao Crystallographic Server. http://www.cryst.ehu.es/cryst/strain.html there you may input two sets of lattice parameters and get the strain relating both lattices. Take a look at Fast et al, PRB 51, 17431 (19

[Pw_forum] -nimage -npool -ntg -ndiag

Hi, I found in the new, or maybe not so new, users guide, that 1000 atoms or so can be calculated, and new ways to paralelize. The example in the manual is mpirun -np 4096 ./pw.x -nimage 8 -npool 2 -ntg 8 -ndiag 144 -input myinput.in I have played a bit, but not with a massive computer, and I h

[Pw_forum] ensemble DFT vs "PWSCF" DFT in metals

Hi, I am curious about the difference between the ensemble DFT method implemented in CP and the smeared DFT used in PWSCF with Methfessel-Paxton smearing. ?What is better for what system? -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 UR

[Pw_forum] new unit-cell volume in variable cell relaxation

Hi, When doing variable cell relaxation it is useful to have the current volume of the variable cell. This is reported in the output when cell_dynamics='damp-w', e.g. in a line as the following new unit-cell volume = 3705.0385 (a.u.)^3 However, when cell_dynamics='bfgs' the cell volume is not r

[Pw_forum] band and dos input files in xcrysden

21, 2009, at 17:05 , Eduardo Ariel Menendez Proupin wrote: > > Let me remind how is the process to obtain the DOS. It has three >> calculations >> and 3 input files >> >> pw.x < si.scf.in > si.scf.out # self consistent >> pw.x si.dos.out # non selfcons

[Pw_forum] [Fwd: dielectric tensor]

Dear Vivek, I think you can calculate the low frequency dielectric tensor using the PHONON output and a formula. Please, see PHYSICAL REVIEW B 76, 245110 (2007), eq. (1). Maybe PHONON can calculate directly, but I don not find how. Best regards Eduardo -- Eduardo Menendez Departamento de Fisica

[Pw_forum] band and dos input files in xcrysden

--- Mensaje reenviado -- > From: Tone Kokalj > To: PWSCF Forum > Date: Fri, 20 Feb 2009 12:08:43 +0100 > Subject: Re: [Pw_forum] band and dos input files in xcrysden > On Thu, 2009-02-19 at 23:48 -0300, Eduardo Ariel Menendez Proupin wrote: > > Hi Tone, > > > &

[Pw_forum] band and dos input files in xcrysden

Hi Tone, Do you have plans to add the capability in PWGUI to generate inputs for bands.x and dos.x ? It would be goood to operate it in an easy way, i.e. inheriting outdir and prefix from the parent pw.x input and Emin=-10.0, Emax=25.0 from the pw.x output. Best regards -- Eduardo Menendez Dep

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