[QE-users] Query regarding error in latest QE version 7.0

[Stefano Baroni]

Thank you, Pietro. This community is striving to make its best to help each other. For the sake of efficiency, let’s make a simple estimate of the time it take to fix errors such as this. Let’s say that it takes 10 minutes to spot a typo. If the typo is spotted by the one who wrote the file, it is just 10 minutes. Let’s now assume that help from the community is requested before the typo is spotted. Let’s assume that the number of subscribers is 2000 and that, on the average, 1 subscriber every 100 is able and willing to help. This means, about 20 people, for a total of 20x100=200 minutes, roughly 2.5 hours. What would be more convenient? Check for typos for oneself, or asking help to the community for each and every little difficulty one encounters? Not to mention that very often (like in the present case), the question is answered by some lead developer who, by doing so, subtracts precious time to the development of new features or to fix real bugs. It took 10 minutes to me to write this reminder. Thanks to all. Stefano

On 23 Mar 2023, at 10:48, Pietro Davide Delugas <pdelugas at sissa.it> wrote:

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-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> per conto di zhouchao via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Inviato: giovedì 23 marzo 2023 08:51
A: users <users at lists.quantum-espresso.org<mailto:users at 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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Stefano Baroni - Trieste —  http://stefano.baroni.me




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