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

[zhouchao]

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}



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