[QE-users] The orbitals of a hydrogen atom

[Paolo Giannozzi]

In v.6.0 variables "kpoint" and "kband" are simple integers, not vectors 
of two integers. The correct syntax is (for instance) "kpoint=1, kband=1"

Paolo

On 14/10/2024 08:24, toshi1higu at docomo.ne.jp wrote:
> 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

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