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

[Pietro Davide Delugas]

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> per conto di zhouchao via users <users at lists.quantum-espresso.org>
Inviato: giovedì 23 marzo 2023 08:51
A: users <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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