[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 25, Issue 1

[benamrani, ammar]

Dear Mohammed

 You need to specify ibrav which is equal to 2 (FCC bravais lattice).
add to &SYSTEM BLOCK :
 a = 4.0495800000
 ibrav = 2
 occupations = 'smearing'
 smearing = 'cold'
and remove entirely CELL_PARAMETERS BLock or comment all the last lines of
CELL_PARAMETERS BLOCK. Remove also Set continue_zero_ibrav=.TRUE. line from
thermo_control file.
Run your calculations again.It shall work.
Hope this solved your problem
Dr. Benamrani Ammar
Mohammed EL Bachir El Ibrahimi university,
Department of Science and Technology
Bordj Bou Arréridj - Algeria

Le mer. 15 nov. 2023 à 12:00, <
thermo_pw-forum-request at lists.quantum-espresso.org> a écrit :

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>    1. Elastci constant of Al (Mohamed Elfatih Daoud)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 14 Nov 2023 12:07:54 +0000
> From: Mohamed Elfatih Daoud <100061429 at ku.ac.ae>
> To: "thermo_pw-forum at lists.quantum-espresso.org"
>         <thermo_pw-forum at lists.quantum-espresso.org>
> Subject: [Thermo_pw-forum] Elastci constant of Al
> Message-ID: <2dc7c25b674a4b4986b1ddc5d2e346e7 at ku.ac.ae>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello,
>
>
> I am trying to calculate the elastic constants of Al but I keep getting
> the following error:
>
>  Error in routine thermo_readin (19):
>      reading input_thermo namelist
>
> Input file:
> &CONTROL
>   calculation = 'scf'
>   outdir = './out/'
>   prefix = 'Al'
>   restart_mode='from_scratch'
>   pseudo_dir = '/l/proj/kunf0049/Daoud/Al/PP/'
>
> /
> &SYSTEM
>   ecutwfc =   3.0000000000d+01
>   ibrav= 0,
>   nat = 4
>   ntyp = 1
>
> /
> &ELECTRONS
>   conv_thr =   8.0000000000d-8
>
> /
> ATOMIC_SPECIES
> Al     26.981538 Al.pbesol-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> Al           0.0000000000       0.0000000000       0.0000000000
> Al           0.0000000000       0.5000000000       0.5000000000
> Al           0.5000000000       0.0000000000       0.5000000000
> Al           0.5000000000       0.5000000000       0.0000000000
> K_POINTS automatic
> 8 8 8 0 0 0
> CELL_PARAMETERS (alat)
>    4.043508862   0.000000000   0.000000000
>    0.000000000   4.043508862   0.000000000
>    0.000000000   0.000000000   4.043508862
>
> thermo_control:
> &INPUT_THERMO
>  what='mur_lc_elastic_constants',
>   frozen_ions=.TRUE.
>   Set continue_zero_ibrav=.TRUE.
>  /
>
> Your immediate response will be much appreciated
>
>
>
>
> Mohamed E.Daoud
>
> Ph.D. Candidate
>
> Department of Physics, College of Arts and Sciences
>
> Khalifa University
>
> P O Box 127788, Abu Dhabi, UAE
>
> 100061429 at ku.ac.a
>
>
>
>
>
>
>
>
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