Dear Sir/Madam,
I use an HPC Linux-based system for the QE calculation.
Following is my input file:
"&CONTROL calculation = "relax" forc_conv_thr = 1.00000e-03
max_seconds = 2.41920e+08 nstep = 500 pseudo_dir = "."
outdir = "./" restart_mode = "from_scratch"/
&SYSTEM a = 1.02200e+01 c
= 8.50000e+00 constrained_magnetization = "none" degauss
= 2.00000e-02 ecutrho = 6.37306e+02 ecutwfc
= 7.08118e+01 ibrav = 6 nat
= 96 nbnd = 1344 nosym =
.TRUE. noinv = .TRUE. nspin = 2 ntyp
= 2 occupations = "smearing" smearing
= "marzari-vanderbilt" starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01 starting_magnetization(3) =
0.00000e+00/
&ELECTRONS conv_thr = 1.00000e-06 diago_david_ndim = 4
diagonalization = "david" electron_maxstep = 500 mixing_beta =
2.00000e-01 mixing_mode = "local-TF" mixing_ndim = 10
startingpot = "atomic" startingwfc = "atomic+random"/
&IONS ion_dynamics = "bfgs"/
K_POINTS {automatic} 3 3 3 0 0 0
ATOMIC_SPECIESFe 55.84500 Fe.upfB 10.81100 B.upf
ATOMIC_POSITIONS {crystal}Fe 0.079050 0.329050 0.000000Fe
0.420950 0.170950 0.000000..."
After the completion of the BFGS optimization, it shows an error which reads; "
Error in routine seqopn (90): error opening ./pwscf.restart137
" Please help me in this regard.
Thank youAkhilHBNI, INDIA
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