[QE-users] The orbitals of a hydrogen atom

[toshi1higu at docomo.ne.jp]

Dear Professor, Paolo,
Thank you very much for your advice.
Your advice is: “My pp input is newer than the QE version that I am using, the program Post-Proc v. 6.0”.
I thought that plot_num=7 could be done even with version 6.0, so I tried changing the numerical values of kpoint and kband, but the same error appeared, and it did not calculate. 
I would like to be able to calculate plot_num =7 using Version 6.0. 
It would be helpful if you could tell me. 
I apologize for making such a basic request to this great teacher.

Best regards,
 Higuchi Toshiharu

*****************************************************
【pw.in】
&CONTROL
                       title = 'QE_H_atom_Orbital_3' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/user/tmp/' ,
                  pseudo_dir = '/home/user/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,
                      prefix = 'QE_H_atom_Orbital_3' ,
                   verbosity = 'high' ,
                     tstress = .false. ,
                     tprnfor = .false. ,
                     tefield = .true. ,
                    dipfield = .true. ,
                    lelfield = .false. ,
 /
 &SYSTEM
                       ibrav = 8,
                           A = 20.0 ,
                           B = 20.0 ,
                           C = 45.0 ,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 26 ,
                     ecutrho = 156 ,
                        nbnd = 228,
                 occupations = 'smearing' ,
         starting_spin_angle = .true. ,
                     degauss = 0.003675 ,
                    smearing = 'gaussian' ,
                       nspin = 1 ,
                        eamp = 0.014585 ,
                         nr1 = 36 ,
 /
 &ELECTRONS
            electron_maxstep = 2000,
                    conv_thr = 1.D-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.05 ,
 /
ATOMIC_SPECIES
    H    1.00000  H.pz-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
    H     10.000000000   10.000000000   22.500000000    
K_POINTS gamma 

********************************************************
【pp.in】
&INPUTPP
                      prefix = 'QE_H_atom_Orbital_3' ,
                      outdir = '/home/user/tmp/QE_H_atom_Orbital_3.save/' ,
                     filplot = 'num7_QE_H_atom_Orbital_3' ,
                    plot_num = 7,
                   kpoint(1) = 1,
                   kpoint(2) = 1,
                    kband(1) = 1,
                    kband(2) = 16,
                       lsign = .true. ,
 /
 &PLOT
                       nfile = 1 ,
                   weight(1) = 1.0,
                     fileout = '.xfs' ,
                       iflag = 3 ,
               output_format = 5 ,
 /

************************************************
【pp.out】
     Program POST-PROC v.6.0 (svn rev. 13079) starts on 14Oct2024 at 13:51:51 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine postproc (5010):
     reading inputpp namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------



-----Original Message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it> 
Sent: Saturday, October 12, 2024 5:28 PM
To: Toshiharu Higuchi via users <users at lists.quantum-espresso.org>
Cc: toshi1higu at docomo.ne.jp
Subject: Re: [QE-users] The orbitals of a hydrogen atom

On 12/10/2024 02:34, Toshiharu Higuchi via users wrote:

> Please tell me what the problem is.

your input syntax:

>                     kpoint(1) = 1,
>                     kpoint(2) = 1,
>                      kband(1) = 1,
>                      kband(2) = 16,

is newer than the QE version that you are using:

>       Program POST-PROC v.6.0

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216