Hello
there are 2 typos &CONTOL instead of &CONTROL and la2F=.ture. instead of
la2F=.true.,
fixed these, the input works with the latest version of QE 7.1 and with the
very close next-to-come 7.2
I hope this helps
kind regards
Pietro
________________________________
Da: users <users-boun...@lists.quantum-espresso.org> per conto di zhouchao via
users <users@lists.quantum-espresso.org>
Inviato: giovedì 23 marzo 2023 08:51
A: users <users@lists.quantum-espresso.org>
Oggetto: [QE-users] Query regarding error in latest QE version 7.0
Dear QE expert,
I hope this email finds you well. I am writing to seek your assistance on an
issue I encountered when using the latest version of Quantum Espresso (QE)
v7.0. When I input the PW file for my simulation, the program encountered an
error and crashed. Surprisingly, when I tried to use the compiled version of QE
v6.4, the same PW file was running smoothly without any issues.
I am confused about the cause of this error and wanted to know if there are any
compatibility issues between the two versions of QE? Moreover, the crash file
is nothing, which made it difficult for me to detect and diagnose the error.
I would appreciate it if you could share your insights and guide me on the
right path to identify and solve this error. Please let me know if you require
any further information from my side.
Thank you for your time and attention.
Best regards,
zhouchao
the input is as follow
&CONTOL
calculation='scf', disk_io='low', prefix='MoB',
pseudo_dir='./', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-5
/
&SYSTEM
ibrav= 0,
celldm(1) = 1.8897261328856432, ! a.u. to Angst
nat= 3, ntyp= 2,
occupations = 'smearing', smearing = 'gauss', degauss = 0.03
ecutwfc= 80, ecutrho = 400,
la2F=.ture.
/
&ELECTRONS
conv_thr = 1.0d-9
mixing_beta = 0.8d0
diagonalization = 'david'
/
ATOMIC_SPECIES
Mo 95.94 Mo.UPF
B 10.81 B.UPF
CELL_PARAMETERS (alat= 1.88972613)
2.948407025 0.000000000 -0.000000000
-1.474203513 2.553395385 -0.000000000
0.000000000 0.000000000 3.221035860
ATOMIC_POSITIONS (crystal)
Mo 0.000000000 -0.000000000 0.000000000
B 0.333333343 0.666666687 0.500000000
B 0.666666627 0.333333313 0.500000000
K_POINTS {automatic}
21 21 15 0 0 0
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