[QE-users] Error in routine write_rhog (2):

[Paolo Giannozzi]

On Fri, Sep 10, 2021 at 8:32 AM Jiuyan wei <
davidjiuyanwei at ap.eng.osaka-u.ac.jp> wrote:

Sorry to borther you, but I can't figure out what is going on here.
>

nobody can, without  a complete input that can be re-run, information on
code version, code compilation (with or without hdf5?), parallelism, ...
Even with such information, your job require a large amount of computer
resources.

The first thing to check in case of I/O error is whether you have
permission to write and enough disk space. The error code indicates that
the code stopped while writing the Miller indices of G-vectors, a rather
large array

Paolo

However, when I run it , it converged in 21 iterations, but returns the
> error:
>
>     Error in routine write_rhog (2):
>      error writing file ./outdirsih/si.save/charge-density.dat
>
> And the Fermi energy is    -1.5366 ev, but I calculated the Si(111)-7x7
> model.
>
> So I don't know what's wrong.
>
> Thank you very much, the program as below.
>
>
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch'
>     prefix = 'si'
>     outdir = './outdirsih'
>     pseudo_dir = './'
> /
> &system
>     ibrav=0,
>     nat=249,
>     ntyp=2,
>     ecutwfc=70,
>     occupations='smearing',
>     smearing='gaussian',
>     degauss=0.005,
> /
> &electrons
>   mixing_beta     = 0.3,
>   conv_thr     = 1.0d-4,
>   mixing_mode         = 'plain',
>   electron_maxstep    = 100,
>   diagonalization     = 'david',
>
> /
> ATOMIC_SPECIES
>  Si  28.0855  Si.pbe-n-rrkjus_psl.1.0.0.UPF
>  H  1.00794  H.pbe-rrkjus_psl.1.0.0.UPF
>
> CELL_PARAMETERS angstrom
> 23.8 13.8 0
> 23.8 -13.8 0
> 0 0 25
>
> ATOMIC_POSITIONS (angstrom)
> Si    0    0    5.995283
> Si    22.60101396    -11.74380448    5.196164
> H    22.60101396    -11.74380448    3.997595
> Si    3.390223586    1.9573465    5.995283
> Si    29.38240991    -7.817054808    9.1871
> Si    25.99123668    -9.786458483    5.196164
> .
>
> .
>
> .
>
> H    22.60101356    11.74380421    3.997595
> Si    40.76004269    0.076177146    10.141784
> Si    33.92003049    -3.932368198    10.083198
> Si    27.18230084    -7.870078119    10.114044
> Si    33.95989742    3.965248244    10.088524
>
>
> K_POINTS (automatic)
>   1 1 1 0 0 0
>
>
> The output as follow:
>
>
>      the Fermi energy is    -1.5366 ev
>
> !    total energy              =   -2327.71873288 Ry
>      Harris-Foulkes estimate   =   -2327.71880252 Ry
>      estimated scf accuracy    <       0.00008108 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =  -16132.54435952 Ry
>      hartree contribution      =    8203.78916850 Ry
>      xc contribution           =   -1261.97483151 Ry
>      ewald contribution        =    6863.02369699 Ry
>      smearing contrib. (-TS)   =      -0.01240733 Ry
>
>      convergence has been achieved in  21 iterations
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine write_rhog (2):
>      error writing file ./outdirsih/si.save/charge-density.dat
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>
> --------
>
> Thank you very much.
>
>
> Best wishes,
>
> David Wei
>
> Osaka University, Osaka, Japan
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210910/09e4031b/attachment.html>