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[quantum-espresso] #23115

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husakm opened this issue Jan 15, 2025 · 0 comments
Open
2 of 6 tasks

[quantum-espresso] #23115

husakm opened this issue Jan 15, 2025 · 0 comments
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@husakm
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husakm commented Jan 15, 2025

Description / Steps to reproduce the issue

Give following command
pw < pwscf.in > pwscf.out

Input pwscf.in file:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   5.2000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = 'M:/qe_project/QE_7_4/LALA_scf/MP4/out/'
  prefix = 'aiida'
  pseudo_dir = 'M:/qe_project/QE_7_4/LALA_scf/MP4/pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
  disk_io = 'none'
/
&SYSTEM
  ecutrho =   4.8000000000d+02
  ecutwfc =   6.0000000000d+01
  space_group = 19 ! P 21 21 21
  A = 6.0250
  B = 12.3240
  C =  5.7830
  cosBC = 0.0 !(alpha)
  cosAC = 0.0 ! (beta)
  cosAB =0.0 ! (gamma)
  nat = 13
  ntyp = 4
  occupations = 'fixed'
/
&ELECTRONS
  conv_thr =   1.0400000000d-08
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
C      12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
H      1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
N      14.0067 N.pbe-n-radius_5.UPF
O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal_sg
C            0.5605000000       0.1414300000       0.6015900000 
C            0.4766800000       0.1613900000       0.3553500000 
C            0.2746900000       0.0916100000       0.3024400000 
H            0.7107100000       0.0593200000       0.2004200000 
H            0.4356800000       0.2472400000       0.3375400000 
H            0.3188400000       0.0067300000       0.3057200000 
H            0.5946900000       0.1489800000       0.0178100000 
H            0.1458900000       0.1050000000       0.4295300000 
H            0.7842300000       0.1917400000       0.2111400000 
H            0.2099600000       0.1106000000       0.1329800000 
N            0.6556000000       0.1379400000       0.1857200000 
O            0.7283000000       0.0845500000       0.6282200000 
O            0.4501200000       0.1850900000       0.7608500000 
K_POINTS automatic
4 2 4 0 0 

Expected behavior

create result file in pwscf.out

Actual behavior

The result pwscf.out file is empty, no error reported. pw code stops with no glue about any issue.

Verification

Windows Version

MINGW64_NT-10.0-19045

MINGW environments affected

  • MINGW64
  • MINGW32
  • UCRT64
  • CLANG64
  • CLANGARM64

Are you willing to submit a PR?

No

@husakm husakm added the bug label Jan 15, 2025
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