Dear Quantum Espresso experts,
I am learning to use CPMD in Quantum Espresso package. I am testing a simple
model which is a Fe surface. When I check the output file it says the etot is
Infinity. Did i do anything wrong?.
Could you please take a look and tell me what the problem is?.
My iutput
nfi ekinc temph tempp etot enthal
econs econt vnhh xnhh0 vnhp xnhp0
1001 507.517471659800094 0.0 0.00 Infinity
Infinity Infinity Infinity 0.0000 0.0000 0.0000
0.0000
1002 873.452781677013945 0.0 0.00 Infinity
Infinity Infinity Infinity 0.0000 0.0000 0.0000
0.0000
1003 610.330156312281588 0.0 0.00 Infinity
Infinity Infinity Infinity 0.0000 0.0000 0.0000
0.0000
My input
&CONTROL
calculation='cp',
restart_mode = 'restart',
iprint=20,
isave=20,
nstep = 5000,
dt = 5.0
ndr=91,
ndw=92,
outdir=‘/path/Fe110/tmp/',
prefix='Fe',
pseudo_dir=‘/path/pseudo'
/
&SYSTEM
ibrav = 0,
nat = 76,
ntyp = 1,
ecutwfc=30.0, ecutrho=120.0,
/
&ELECTRONS
electron_dynamics='damp',
electron_damping=0.2,
ampre=0.01,
emass=400, emass_cutoff=3.,
orthogonalization = 'Gram-Schmidt'
/
&IONS
ion_dynamics='none',
ion_radius(1)=1.0,
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-mt_fhi.UPF
CELL_PARAMETERS angstrom
5.7330 0.0000 0.0000
0.0000 8.1070 0.0000
0.0000 0.0000 16.215
ATOMIC_POSITIONS angstrom
Fe 1.433051 0.000000 2.027023
Fe 1.433051 8.107000 2.027023
......................................
Best regards
Nam Tran
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