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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
create result file in pwscf.out
The result pwscf.out file is empty, no error reported. pw code stops with no glue about any issue.
MINGW64_NT-10.0-19045
No
The text was updated successfully, but these errors were encountered:
No branches or pull requests
Description / Steps to reproduce the issue
Give following command
pw < pwscf.in > pwscf.out
Input pwscf.in file:
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
Are you willing to submit a PR?
No
The text was updated successfully, but these errors were encountered: