[Thermo_pw-forum] [*Newsletter*] Re: Thermo_pw-forum Digest, Vol 25, Issue 1
Mohamed Elfatih Daoud
100061429 at ku.ac.ae
Thu Nov 16 08:29:30 CET 2023
Hello,
I am trying to calculate the elastic constant of Al using Thermo.pw. I keep getting the error :
Error in routine initialize_elastic_cons (1):
Laue class not available
I use ibrav = 2 because Al is FCC . I got this suggestions message in the output file when I run the calculations :
D_3d (-3m) is incompatible with the face centered cubic Bravais lattice
It is compatible with the
hexagonal Bravais lattice; ibrav= 4
trigonal Bravais lattice; ibrav= 5
trigonal Bravais lattice; ibrav= -5
You might want to change the Bravais lattice.
These suggestion are confusing because Al is FCC. Here are my input files details :
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= 2,
celldm(1)= 7.641124
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
thermo_control :
&INPUT_THERMO
what='scf_elastic_constants',
frozen_ions=.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
________________________________
From: Thermo_pw-forum <thermo_pw-forum-bounces at lists.quantum-espresso.org> on behalf of benamrani, ammar <ammar.benamrani at univ-bba.dz>
Sent: Thursday, November 16, 2023 12:34:13 AM
To: thermo_pw-forum at lists.quantum-espresso.org
Subject: [*Newsletter*] Re: [Thermo_pw-forum] Thermo_pw-forum Digest, Vol 25, Issue 1
CAUTION: This email is from an external sender. Be cautious with links and attachments.
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<mailto:thermo_pw-forum-request at lists.quantum-espresso.org>> a écrit :
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Today's Topics:
1. Elastci constant of Al (Mohamed Elfatih Daoud)
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Message: 1
Date: Tue, 14 Nov 2023 12:07:54 +0000
From: Mohamed Elfatih Daoud <100061429 at ku.ac.ae<mailto:100061429 at ku.ac.ae>>
To: "thermo_pw-forum at lists.quantum-espresso.org<mailto:thermo_pw-forum at lists.quantum-espresso.org>"
<thermo_pw-forum at lists.quantum-espresso.org<mailto:thermo_pw-forum at lists.quantum-espresso.org>>
Subject: [Thermo_pw-forum] Elastci constant of Al
Message-ID: <2dc7c25b674a4b4986b1ddc5d2e346e7 at ku.ac.ae<mailto:2dc7c25b674a4b4986b1ddc5d2e346e7 at ku.ac.ae>>
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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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