[Pw_forum] charge density data in pp.x

If the system is Cd6Se6, then X is Cd6Se6. X refers to the calculated particle/molecule. On Thu, Feb 28, 2013 at 10:35 AM, Paolo Giannozzi wrote: > On Wed, 2013-02-27 at 16:54 -0500, Ruibin Liu wrote: > > > Thanks for replying. X.rho.dat refers to the generated charge density &g

[Pw_forum] charge density data in pp.x

26 February 2013 22:52, Ruibin Liu wrote: > > > In pp.x, if plot_num=0, we can get the total charge density data, and if > we > > set output_format to be 3, it seems that we can also set the density of > > meshgrid as described by the Document for PP. However, whatever I c

[Pw_forum] charge density data in pp.x

Does anyone know about it? On Tue, Feb 26, 2013 at 4:52 PM, Ruibin Liu wrote: > Hi all, > > In pp.x, if plot_num=0, we can get the total charge density data, and if > we set output_format to be 3, it seems that we can also set the density of > meshgrid as described by the

[Pw_forum] charge density data in pp.x

change. Does anyone know the reasons and how to change the density of meshgrid? Another question is how the charge density data is arrayed in the X.rho.dat? Or in other words, are they cycling in x, y, z order? Best, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708

[Pw_forum] plot_num in pp.x

count? If we replace the charge density variable in Poisson equation and solve it, what can we get for the 'potential'? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.or

[Pw_forum] convergence of SCF calculation of C6H8

Thanks! Problems solved! On Mon, Nov 5, 2012 at 3:12 PM, Paolo Giannozzi wrote: > Attached my input and output > > P. > > > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > >

[Pw_forum] DATAGRID_3D total points

Hi, I am trying to plot out the charge density of one organic molecule, and I am using pp.x to extract the information from scf calculation. Here are some of my input parameters. plot_num= 0 nfile = 1 weight(1) = 1.0 iflag = 3 output_format =3 nx=30,ny=36,nz=15 fileout =

[Pw_forum] convergence of SCF calculation of C6H8

other iterations, total energy and estimated accuracy oscillate. Do you think what Masoud said is the main problem? On Mon, Nov 5, 2012 at 3:55 AM, Paolo Giannozzi wrote: > On Fri, 2012-11-02 at 14:22 -0400, Ruibin Liu wrote: > > > I tried to do a scf calculation of C6

[Pw_forum] convergence of SCF calculation of C6H8

attention to? >> > > everything. ;-) > > there is far to little information (and coordinates don't really help > much), > to make a qualified statement. if i would do a wild guess, i'd suggest > to check if the cell is large enough. atoms might come too close > due

[Pw_forum] convergence of SCF calculation of C6H8

to break symmetry, but the calculation still cannot converge. What else should I pay attention to? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail

[Pw_forum] IOTK library

IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 What happened? Thanks, Ruibin On Fri, Sep 7, 2012 at 2:53 PM, Axel Kohlmeyer wrote: > On Fri, Sep 7, 2012 at 8:50 PM, Ruibin Liu wrote: > > I checked that file and found that it's already Q_REAL_SPACE, but I > > enco

[Pw_forum] IOTK library

I checked that file and found that it's already Q_REAL_SPACE, but I encountered similar problems like # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR

[Pw_forum] supercell

Hi everyone, When we want to use a supercell, how to determine the cell parameters? What kind of reactions are considered between supercells? Thanks, Ruibin -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Input file for Cd6Se6

Dear all, When I tried to do a scf calculation for a Cd6Se6(NH3)6 system with this input file: ... prefix='Cd6Se6_6NH3' / ibrav = 1, celldm(1) =24.0, nat= 36, ntyp= 4, ecutwfc = 25.0, ecutrho = 200.0 / diagonalization='david' electron_maxstep = 50, conv_thr = 1.0e-6

[Pw_forum] non-existed variables

r the variables in SYSTEM card to get right input file? Ruibin On Thu, Aug 16, 2012 at 3:42 PM, Paolo Giannozzi wrote: > > On Aug 7, 2012, at 21:02 , Ruibin Liu wrote: > > > There are three examples, H2O, NH4+ and N2 in the dipole example of > > qe-4.3.2, > > and thei

[Pw_forum] non-existed variables

Dear all, There are three examples, H2O, NH4+ and N2 in the dipole example of qe-4.3.2, and their input files include several variables like do_ee, nelec, nelup and neldw in the SYSTEM nalists. What do those variables mean? I can not find them in INPUT_PW.txt file. How to fix it? Thanks! Ruibin

[Pw_forum] not existed variables

Dear all users, When I tried to run the h2o, n and nh4+ examples of qe-4.3.2, it said that do_ee, nelec, nelup and neldw could not match the namelists. And there are no the four variables in the pw.x namelists, of course. How to solve it? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry

[Pw_forum] Illegal instruction

Dear all, What does the 'Illegal instruction' error mean? I tried to run pw.x for a nanoparticle, it seemed that everything was ok until this message came out after about 1 min. Thanks, Ruibin -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] some variables in QE

Dear all users, When I tried to run the h2o, n and nh4+ examples of qe-4.3.2, it said that do_ee, nelec, nelup and neldw could not match the namelists. And there are no the four variables in the pw.x namelists, of course. How to solve it? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry