[QE-users] Regarding not saving .xml in tmp directory

[BINOY CHANDRA DEY]

Dear QE community,

I want to calculate the band structure of a double perovskite system using
the HSE06 hybrid functional. It is to mention to you that when I go for SCF
calculation, the SCF run successfully completed with convergence achieved
written at the end of the output file. Though the run was successful, but
for other dependency calculations, including NSCF and bands postprocessing,
I need output from the SCF run. But unfortunately, one of them, i.e., .xml,
is not created at the output directory, and I could not go for further
calculations.  I have attached the SCF input herewith the mail. Please look
into it and let me know if it is correct or not and needs any modification
or not.

Sincerely,
Binoy

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&CONTROL
    calculation = 'scf'
    outdir = './output/'
    prefix = 'bands_pristine_hse'
    pseudo_dir = './'
    restart_mode = 'from_scratch'
    wf_collect = .true.
    verbosity = 'high'
/

&SYSTEM
    ibrav = 0
    nat = 40
    ntyp = 4
    ecutwfc = 40.0
    ecutrho = 320.0
    occupations = 'smearing'
    degauss = 0.002
    input_dft = 'hse'
    nqx1 = 2
    nqx2 = 2
    nqx3 = 2
    x_gamma_extrapolation = .true.
    exxdiv_treatment = 'gygi-baldereschi'
/

&ELECTRONS
    conv_thr = 1.0d-8
    mixing_beta = 0.5
/

ATOMIC_SPECIES
Cs 132.9054 Cs_pbe_v1.uspp.F.UPF
Ag 107.868 Ag_ONCV_PBE-1.0.oncvpsp.upf
Bi 208.9804 Bi_pbe_v1.uspp.F.UPF
I 126.9045 I.pbe-n-kjpaw_psl.0.2.UPF

K_POINTS {automatic}
4 4 4 0 0 0

CELL_PARAMETERS {angstrom}
12.2679650590 0.0000000000 0.0000000000
0.0000000000 12.2679650590 0.0000000000
0.0000000000 0.0000000000 12.2679650590

ATOMIC_POSITIONS {angstrom}
Cs 3.066992049899764 3.066992049899764 9.200973009100236
Cs 3.066992049899764 9.200973009100236 9.200973009100236
Cs 3.066992049899764 9.200973009100236 3.066992049899764
Cs 3.066992049899764 3.066992049899764 3.066992049899764
Cs 9.200973009100236 3.066992049899764 3.066992049899764
Cs 9.200973009100236 9.200973009100236 3.066992049899764
Cs 9.200973009100236 9.200973009100236 9.200973009100236
Cs 9.200973009100236 3.066992049899764 9.200973009100236
Ag 6.1339825295 0 0
Ag 6.1339825295 6.1339825295 6.1339825295
Ag 0 0 6.1339825295
Ag 0 6.1339825295 0
Bi 0 0 0
Bi 0 6.1339825295 6.1339825295
Bi 6.1339825295 0 6.1339825295
Bi 6.1339825295 6.1339825295 0
I 3.1045226502549985 0 0
I 6.1339825295 0 9.238493083541451
I 9.163442408745002 0 0
I 6.1339825295 9.238493083541451 0
I 6.1339825295 3.0294719754585495 0
I 0 0 9.163442408745002
I 3.1045064197372256 6.1339825295 6.1339825295
I 6.1339825295 6.1339825295 3.1045064197372256
I 9.163458639262775 6.1339825295 6.1339825295
I 6.1339825295 3.1045064197372256 6.1339825295
I 6.1339825295 9.163458639262775 6.1339825295
I 0 6.1339825295 3.0294719754585495
I 9.238493083541451 0 6.1339825295
I 0 0 3.1045226502549985
I 3.0294719754585495 0 6.1339825295
I 0 9.238493083541451 6.1339825295
I 0 3.0294719754585495 6.1339825295
I 6.1339825295 0 3.0294719754585495
I 9.238493083541451 6.1339825295 0
I 0 6.1339825295 9.238493083541451
I 3.0294719754585495 6.1339825295 0
I 0 3.1045226502549985 0
I 0 9.163442408745002 0
I 6.1339825295 6.1339825295 9.163458639262775