Hi. I'm trying to perform vc-relax calculation for Nb. The input file is given below. In the output script, I find no term such as " END OF BFGS CALCULATION" and then final atomic coordinates and other important data. But my job shows done -
&CONTROL
calculation = 'vc-relax'
forc_conv_thr = 0.001
pseudo_dir = '.'
disk_io = 'none'
/
&SYSTEM
degauss = 0.05
ecutrho = 400
ecutwfc = 50
ibrav = 0
nat = 1
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dofree = "all"
cell_dynamics = "bfgs"
press = 0.0
press_conv_thr = 0.5
/
ATOMIC_SPECIES
Ta 180.94788 Ta_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.0 0.0 0.0
CELL_PARAMETERS {angstrom}
Ta 1.6529 1.6529 1.6529
Ta -1.6529 1.6529 1.6529
Ta -1.6529 -1.6529 1.6529
K_POINTS {automatic}
10 10 10 0 0 0
maybe find error , this is very odd. attach your output file after the relaxation process
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 16 processor cores
Number of MPI processes: 1
Threads/MPI process: 16
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
Dear Naharin Jannath,Today your problem is also happened to me. Structure converged but not show final coordinates. Have you solved this problem? If you solved it, then how?
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