Re: [Pw_forum] vdW-DF + starting_magnetization

n > implemented in the 5.2.1.or 5.3.0 version. I've performed satisfactory > calculations with vdw-df-c09 (but I've not tested vdw-df2-c09) on an open > shell molecule. It seems that you are using the 5.2.0 version. You may try > to switch to a newer version. > HTH > Giuseppe > > On Fri

[Pw_forum] vdW-DF + starting_magnetization

Dear all, I am trying to use input_dft='vdw-df2-c09' for an antiferromagnetic system. calculation= 'relax', restart_mode= 'from_scratch' , pseudo_dir = '~/pseudo/' , outdir= 'tmp' , prefix= 'vdW-afm-NiCu'

[Pw_forum] 3D vectors for charge density 2D plot

Dear all, I am trying to plot a 2D charge density for a hexagonal lattice. According to the pp.x input file description, e1(i), i=1,3 is "3D vector which determines the plotting line". Are these 3D vectors based on Cartesian system of coordinates? A (1 0 0) vector is a vector along the x axis or

[Pw_forum] charge density plot - really too small!

Dear all, I am trying to create a 2D charge plot, but the following error appears... === [mohammad@localhost Downloads]$ ~/espresso-5.2.0/bin/plotrho.x Input file > charge2D r0 : 0. 0. 0. tau1 : 0. 1. 0. tau2 :

Re: [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

t; stefano > > > On 23/01/2016 11:57, Mohamad Moadeli wrote: > > Dear all, > I am trying to calculate the band structure of NI(111). The 'scf' > calculation ran fine, but the 'bands' one stoped at a specific kpoint. > Based on the 5.6 part of FAQ, we changed the smearing (gaus

[Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint

Dear all, I am trying to calculate the band structure of NI(111). The 'scf' calculation ran fine, but the 'bands' one stoped at a specific kpoint. Based on the 5.6 part of FAQ, we changed the smearing (gaussian, mp, mv), mixing mode (plain, local-TF), dgauss (0.01, 0.001), kpoint mesh (300, 1000)

Re: [Pw_forum] insufficient virtual memory - hyb_func calculation

wrote: > On Mon, Jan 18, 2016 at 8:09 AM, Mohamad Moadeli < > mohammad.moadd...@gmail.com> wrote: > > >> EXX: setup a grid of 576 q-points centered on each k-point >> > > note that all these wavefunctions have to be stored in memory ... > > kinetic-en

[Pw_forum] insufficient virtual memory - hyb_func calculation

Dear all, I am trying to do a 'relax' calculation, but it stops after the first step: = Program PWSCF v.5.2.0 starts on 14Jan2016 at 11:46:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation

Re: [Pw_forum] average.x - charge density

Dear Stefano de Gironcoli, Thank you for your prompt reply. Mohammad On Mon, Jan 11, 2016 at 9:33 PM, Stefano de Gironcoli <degir...@sissa.it> wrote: > By definition of what an average is it should be 1/bohr^3 > > stefano > (sent from my phone) > > > On 11 Jan 2016

[Pw_forum] average.x - charge density

Dear all, The charge density unit in QE has the dimensions of 1/(bohr)^3. I was just wondering what the unit of the output of average.x (the charge densities are averaged in planes parallel to a specific dimension defined in the input file) is? 1/bohr or 1/(borh)^3 ? Best, Mohammad Moaddeli

Re: [Pw_forum] MD5 check sum

Dear Oliver Many thanks for the prompt reply, Mohammad On Fri, Oct 9, 2015 at 11:55 AM, Aditya Putatunda wrote: > Dear Oliver, > > Thanks a lot for your reply. It was annoying me too. But I coludn't find > the source to the problem. > > -Aditya > > On Thu, Oct 8,

[Pw_forum] MD5 check sum

Dear all, On the output file, what caused strange characters? - =

Re: [Pw_forum] charge density unit

Thank you so much regards, Mohammad On Thu, Jul 16, 2015 at 12:50 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Sure it is: things like this do not change all the time! Paolo > > On Wed, Jul 15, 2015 at 10:14 PM, Mohamad Moadeli < > mohammad.moadd...@gmail.com&

[Pw_forum] charge density unit

Dear all, I searched the forum for charge density unit and I found: === Dong-Hee Lim wrote: >* I was just wondering what unit of charge density is used in Quantum *>* Espresso and Xcrysden viewer. * the viewer just visualizes.

Re: [Pw_forum] Charge Density

mat that cam be > visualised using different graphic tools (such as gunplay, XCrysDen, and so > on). > > If you what to use average.x you only need the file containing the charge > density or the potential (as computed using INPUTPP), and then use > average.x. > > Giovanni >

[Pw_forum] Charge Density

Dear all, To show interface dipoles, I am trying to calculate charge density for a 2D combined system containing Ag adsorbed on graphene sheet, like what is done in a sample attached (rho_tot). The vacuum space is provided along the z axis. Is it right to do the following steps? 1- Running a SCF

Re: [Pw_forum] london=true

sion) the variable london > will > be disabled. My advice is to update your input files by using the new > syntax, which yields identical results in your 5.1.1 version. > HTH > Giuseppe > > On Thursday, May 07, 2015 11:13:59 AM Mohamad Moadeli wrote: > > Dear all, > >

[Pw_forum] london=true

Dear all, I set london=.true. in a pw input file in order to include vdW forces. The QE 5.1.1 output is: Message from routine iosys: london is obsolete, use "vdw_corr='grimme-d2'" instead not seen before in the previous versions. Is it wrong to set london=.true. ? Final

[Pw_forum] work function - rrkj pseudopotential

Dear all, I am trying to calculate work function for a graphene-metal system. The problem is that when performing the calculation using the RRKJ pseupotentials (Cu.pz/pbe-d-rrkjus.UPF , Ag.pz/pbe-d-rrkjus.UPF

[Pw_forum] vacuum level

Dear all users, As it is discussed in this link: http://www.quantum-espresso.org/faq/self-consistency/#6.9 The value of the Fermi energy in the scf.out file is not the real one. For calculating work function, one get the potential in the vacuum region (average.out file). Is it (the maximum

Re: [Pw_forum] Problem installing espresso-5.1

Dear Rajdeep Banerjee, Try this: ./configure --enable-parallel -with-scalapack=no make all Regards, M.M Mohammad Moaddeli Shahid Chamran University of Ahvaz, Ahvaz, Iran On Mon, Jan 19, 2015 at 1:48 AM, Ari P Seitsonen wrote: > > Dear Rajdeep Banerjee, > > Are you

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: > = > >prefix= '1l-gr', >

Re: [Pw_forum] QE-GPU compiling

*.so are not found in LD_LIBRARY_PATH, be sure you pass the right > location where you installed the CUDA SDK. > > HTH > > Cheers, > F > > > > On Dec 29, 2014, at 11:18 AM, Mohamad Moadeli < > mohammad.moadd...@gmail.com> wrote: > > > > Dear all, >

[Pw_forum] QE-GPU compiling

Dear all, I am trying to compile QE-GPU (5.0.2). Here is the make.sys file: # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c

[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: = prefix= '1l-gr', outdir='tmp', plot_num=11, filplot = 'gr.pot' / iflag=3, output_format=3, / = According to the input_pp

[Pw_forum] work function

Dear all, I am doing Work Function calculation for graphene. For the Avg input file, I wonder how I should choose the value of npt (the number of points of the thick mesh). I have also some problems with the value of awin (the size of the window for macroscopic averages). In WF examples the awin

[Pw_forum] Fermi level shift

sorry, I forgot add some terms at first On Sat, Aug 30, 2014 at 2:24 PM, Mohamad Moadeli < mohammad.moaddeli at gmail.com> wrote: > Dear all, > I am trying to calculate the Fermi level shift of a combined system > (graphene sheet adsorbed on metals), so I set verbosity='high' in t

[Pw_forum] Fermi level shift

Dear all, I am trying to calculate the Fermi level shift of a combined system (graphene sheet adsorbed on metals), so I set verbosity='high' in the input file and subtracted the last two numbers (red and blue ones) according to the nonzero occupation numbers at the special kpoint (corresponding to

[Pw_forum] C6 unit

Dear all, I am doing calculations with QE and I am trying to use DFT-D for a combined system, but I do not know what the unit of C6 coefficient is? (as implemented) Any help will be appreciated, M. M Shahid Chamran University of Ahvaz -- next part -- An HTML attachment

[Pw_forum] phonon calculation with spin-orbit

Dear all, I am trying to do phonon calculation in the case of noncolin=.true. and lspin=.true. I have some problems with fildyn. They are in .xml format, as it could be seen in the attached file. Thanks fot your help, Mohammad Moaddeli Shahid Chamran University of Ahvaz -- next part