Re: [Pw_forum] pp.x charge density output is missing electrons

Thank you Dr. Paulatto, You were exactly right! I was using the wrong volume element. Thanks again, Dan PhD Student Case Western Reserve University Department of Chemical and Biomolecular Engineering On Fri, Feb 16, 2018 at 2:36 AM, Lorenzo Paulatto wrote: > On 02/15/2018 05:08 PM, Dan Gil wr

Re: [Pw_forum] pp.x charge density output is missing electrons

On 02/15/2018 05:08 PM, Dan Gil wrote: > I have a charge density output from pp.x made in *.xsf format. I > integrated the total charge, but I am missing electrons. Not a good idea, because the xcrysden grid format include the points on the cell surfaces twice, see

[Pw_forum] pp.x charge density output is missing electrons

Hi, I have a charge density output from pp.x made in *.xsf format. I integrated the total charge, but I am missing electrons. I tried different integration methods: A regular sum yields 451.8 out of 456 electrons, trapezoidal integration yields 447.7/456. Simpson's method yields 448.4/456. pp.in

[Pw_forum] pp.x stm constant current mode

Dear All: I am trying to learn about calculating stm image with constant current mode with pp.x. The following is the input from example03 of pp.x. # first is scf part ### &control calculation = 'scf' restart_mode='from_scratch', title='AlAs 110 surface slab

[Pw_forum] pp.x error

Hello all,I got this error when I run pp.x to extract charge plot:Error in routine chdens (1): incompatible gcutm or dual or ecut ecut and ecutrho are all the same for my systems but I do no know what are  gcutm & dual. Best,JaretASU___ Pw_forum mailing

[Pw_forum] pp.x input

Dear QE users,When I try to visualize spin polarization and choose iflag = 0 ( 1D plot of the spherical average), and output_format = 0 (format suitable for gnuplot), then I've got an output with three columns. but I do not know what does each column represent?Also when I use iflag=1 and output_

[Pw_forum] pp.x variables

Dear QE users,When I plot spin polarization and choose iflag = 0 ( 1D plot of the spherical average), and output_format = 0 (format suitable for gnuplot), then I've got an output with three columns. but I do not know what does each column represent?Also when I use iflag=1 and output_format = 0,

Re: [Pw_forum] pp.x getting stuck, taking long time

Thank you for the response, By running many, I mean on the order of 100-1000 individual pp.x inputs run in series from a looping script. I'm using ILDOS through many small energy intervals to generate spatial maps of the LDOS for a system. I've tried looking at PDOS boxes as an alternative, sin

Re: [Pw_forum] pp.x getting stuck, taking long time

I would say that not enough information is included in your message. What do you mean with “running many of them”? Maybe including several pp.x executions in a single submission file for a queuing system? In the case, it might be that the problem is not with pp.x but with the system where you are

[Pw_forum] pp.x getting stuck, taking long time

Dear Users, I've been using pp.x to obtain ILDOS/PDOS/PSI^2 information, and I'm a little surprised by how long it takes for the processing to finish. I've used a variety of the pp.x features, and although each pp.x takes only a couple minutes to finish, when running many of them to obtain spec

Re: [Pw_forum] pp.x Error in routine chdens (1): nx, ny, nz, required

On Saturday, September 05, 2015 09:17:10 PM 黄志硕 wrote: > According to the input_pp documentation, there is no need to include any of > nx, ny, and nz variables in pp.in file. Actually there is. If read the entire doc (it is only a few pages long!) you will find that: - If output_format = 3 (XCR

[Pw_forum] pp.x Error in routine chdens (1): nx, ny, nz, required

Dear all, I am calculating the work function following the example in $PWscf-5.1.1_DIR/PP/examples/WorkFct_example. When I perform the calculation by "./run_example", everything is fine. But when I did my own calculation with the similar input like the WorkFct_example, there was an error in the

[Pw_forum] PP.X plots : units used

I used plots of charge density, difference between charge density and atomic density and dos at fermi level for qualitative analysts of my system (it worked). However, for presentation of my results I need to know which units pp.x uses when punches the plots. As a guess, charge density is elementa

Re: [Pw_forum] pp.x - error in routine chdens

Thanks for your help, It works. MM On Mon, Jan 5, 2015 at 4:17 PM, Gabriele Sclauzero < gabriele.sclauz...@gmail.com> wrote: > > > Dear all users, > > I am trying to run pp.x for 1 layer graphene. > here is the input: > = > &inputPP >prefix= '1l-gr', >outd

Re: [Pw_forum] pp.x - error in routine chdens

> Dear all users, > > I am trying to run pp.x for 1 layer graphene. > here is the input: > = > &inputPP >prefix= '1l-gr', >outdir='tmp', >plot_num=11, >filplot = 'gr.pot' > / > > &plot >iflag=3, >output_format=3, > / > ==

[Pw_forum] pp.x - error in routine chdens

Dear all users, I am trying to run pp.x for 1 layer graphene. here is the input: = &inputPP prefix= '1l-gr', outdir='tmp', plot_num=11, filplot = 'gr.pot' / &plot iflag=3, output_format=3, / = According to the inpu

[Pw_forum] pp.x

What can be done is explained in the documentation of the pp.x code (PP/Doc/INPUT_PP.*). If you need something special, you have to implement it. P. On Thu, 2014-08-28 at 20:34 +0430, Masoud Avi wrote: > Hi dear all > I want to calculation total valence charge density of my composition > withe

[Pw_forum] pp.x

Hi dear all I want to calculation total valence charge density of my composition withe pp.x code, for a typical plane and special direction and special state, For example: The total valence charge density without including d band for the X state, in the plane(1 -1 0) and along the<1 1 1> direction

[Pw_forum] pp.x with gamma-only calculations

Thanks Filipe. It seems that 2D plotting for xcrysden requires to define a 3D region anyway. It worked when I did that. Regards Juanjo From: Filipe Camargo Dalmatti Alves Lima Sent: Thursday, April 10, 2014 2:49 PM To: PWSCF Forum Subject: Re: [Pw_forum] pp.x with gamma-only calculations

[Pw_forum] pp.x with gamma-only calculations

On Thu, 2014-04-10 at 14:19 +0200, Juan J. Mel?ndez wrote: > I want to get the charge density for a defective supercell, and it > seems to me that pp.x does not implement any ?gamma-only? tricks. > Is this right? no (except for some special cases) Paolo > If so, is there any way to overcome t

[Pw_forum] pp.x with gamma-only calculations

Dear all: I want to get the charge density for a defective supercell, and it seems to me that pp.x does not implement any ?gamma-only? tricks. Is this right? If so, is there any way to overcome this (without recalculating, of course)? Thanks in advance Juanjo Juan J. Mel?ndez Associate Profe

[Pw_forum] pp.x with gamma-only calculations

Have you tried to run a NSCF (this calculations uses the restart wavefunction you made previously with the SCF) calculation with the K-point you want to plot? Usually this is the method I use to plot charge density. Run SCF with a M.H. grid good enough to ensure that my result is reliable. Run a

[Pw_forum] pp.x name=LDA_PLUS_U_KIND (developers)

Maybe this item in Doc/release-notes is relevant for your problem: == Fixed in patches to 5.0.2 version: * PW, PP, PHonon: files for DFT+U produced by previous versions could no longer be read == (5.0.3 patches are available f

[Pw_forum] pp.x input

Dear Fernando If you are using a 5.X version you can find several examples in .../yourQE-5.X/PP/examples HTH Giuseppe On Wednesday 02 October 2013 15:59:38 Fernando Reboredo wrote: > Dear All, > Can someone send me an example for a complete input file for post > processing program pp.x? > > I

[Pw_forum] pp.x input

De?: Fernando Reboredo ??: PWSCF Forum Envoy? le : Mercredi 2 octobre 2013 14h59 Objet?: [Pw_forum] pp.x input Dear All, Can someone send me an example for a complete input file for post processing program pp.x? It might be helpful to add a example to the documentation on http://www.quantu

[Pw_forum] pp.x name=LDA_PLUS_U_KIND (developers)

Dear All, I manage to pass the input stage of pp.x (thanks a lot for the advise) but I got the following error: # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=-1

[Pw_forum] pp.x input

Dear All, Can someone send me an example for a complete input file for post processing program pp.x? It might be helpful to add a example to the documentation on http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html. I can appreciate that the documentation on quantum espresso has

[Pw_forum] pp.x filplot defined on k-grid?

Dear developers and users, I have a few quick questions about the output relating to pp.x: si.pot.in --- &inputPP prefix='silicon' outdir='./tmp', plot_num=1 filplot = 'si.pot' / &plot nfile=1, iflag=3, filepp(1)='si.pot', output_format=3, nx

[Pw_forum] PP.X error in calculating HOMO level

Thank you for your help, How can I get the HOMO in the nonclinear case? Do you mean I can't specify option "lsign" ? >From: Paolo Giannozzi >Reply-To: >To: Rui Li , PWSCF Forum >Subject: Re: [Pw_forum] PP.X error in calculating HOMO level >Date:Tue, 05 Mar 2013

[Pw_forum] PP.X error in calculating HOMO level

Dear all: I am trying to calculate HOMO level. I first did relaxed calculation and then nscf calculation. When I use pp.x to calculate the HOMO level, I got an error message: Error in routine local_dos (1): not available below is my input file: &inputpp prefix = 'tt' outdir

[Pw_forum] PP.X error in calculating HOMO level

On Tue, 2013-03-05 at 22:37 +0800, Rui Li wrote: > How can I get the HOMO in the noncolinear case? > Do you mean I can't specify option "lsign" ? no, you cannot P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] PP.X error in calculating HOMO level

On Tue, 2013-03-05 at 18:52 +0800, Rui Li wrote: > Error in routine local_dos (1): > not available > [...] > > I need your help really? have you tried to go into routine local_dos and look for 'not available'? You will find two lines: IF (noncolin.and. lsign) CALL errore('local_dos',

[Pw_forum] pp.x for getting the difference

On Nov 15, 2012, at 20:56 , pari shok wrote: > I use pp.x to get the difference of the charge densities [...] > However, it does not work for the supercells of Si/SiO2 with > and without one additional electron. It keeps giving me > "incompatible celldm" error; the supercell dimensions are > id

[Pw_forum] pp.x for getting the difference

Hi. I use pp.x to get the difference of the charge densities. I tested it for a unit cell of a Si, with and without an additional electron (hole), and it works properly. However, it does not work for the supercells of Si/SiO2 with and without one additional electron. It keeps giving me "incompatibl

[Pw_forum] pp.x problem and doubts related to the point keyword

Dear Davide Please remember always to properly sign your post (name, affiliation...) in the case of Gamma calculations and nspin=2, k_point=1 indicates the first k point printed in pw.x output (i.e., Gamma, spin up), k_point=2 is Gamma, spin down instead. If you want to plot the whole LUMO orb

[Pw_forum] pp.x problem and doubts related to the point keyword

I am trying to write a xsf file with the LUMO electron charge density using pp.x. I am in doubt with the meaning of kpoint option. Indeed if I don't put that keyword (or if I chose gamma point) the program crash. " Calling punch_plot, plot_num = 7 Plotting k_point = 0 band =

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Wed, Feb 23, 2011 at 02:29:07PM +0100, Paolo Giannozzi wrote: > On Feb 23, 2011, at 10:25 , Henning Glawe wrote: > > > - my statement 'Affected quantum espresso versions: >=4.2' was > > referring to > > released versions, so the problem may be fixed in CVS (I saw a > > 4.3a version > >

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Feb 23, 2011, at 10:25 , Henning Glawe wrote: > - my statement 'Affected quantum espresso versions: >=4.2' was > referring to > released versions, so the problem may be fixed in CVS (I saw a > 4.3a version > string in your case) it looks like there is a problem with v.4.2.x that has d

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Wed, Feb 23, 2011 at 09:32:25AM +0100, Paolo Giannozzi wrote: > > On Feb 15, 2011, at 7:29 , Henning Glawe wrote: > > > - in faulty versions, the range of values is [-41,+240], while in > > working > > versions, it is [0,0.76] > > > > Affected quantum espresso versions: >=4.2 > > here is

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Feb 15, 2011, at 7:29 , Henning Glawe wrote: > - in faulty versions, the range of values is [-41,+240], while in > working > versions, it is [0,0.76] > > Affected quantum espresso versions: >=4.2 here is what I got: http://www.fisica.uniud.it/~giannozz/CaC6.tar.gz I don't see anything obv

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Thu, Feb 10, 2011 at 07:31:01AM +0100, Paolo Giannozzi wrote: > On Feb 9, 2011, at 8:23 , Henning Glawe wrote: > > Is this a known problem? > > no, it isn't. Please provide a (small) test showing this behavior You'll find one attached to this mail (both pw.x scf input, pp.x ildos and pp.x dens

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

On Feb 9, 2011, at 8:23 , Henning Glawe wrote: > Is this a known problem? no, it isn't. Please provide a (small) test showing this behavior P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-5

[Pw_forum] pp.x and dos.x crashes with "memory allocation"

Try seeing if your memory is actually being used using something like vmstat -a -S M 5 5 ignore the first line and check for active memory, which is more meaningful in this case for virtual memory kernels. If it is too big, you'll start swapping, if you run out of swap you'll see that kind of error

[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

Moin, I discovered a problem in the calculation of the ILDOS (plot_num=10) in pp.x, version 4.2.1, when ultrasoft pseudopotentials are used. In principle, setting emin to -\infty and emax to E_{Fermi}, the ILDOS should be identical to the total charge density (except for small differences due to th

[Pw_forum] pp.x and dos.x crashes with "memory allocation"

Dear Pari, > I have been sending emails for months to all the QE email address, but > nobody >sent a reply yet, > > although I subscribed for the forum. Please just let me tell you that nobody from the forum is obliged to answer any question, there are only volunteers. If one has time and