[Pw_forum] Infinity total energy ?

[Nam Tran]

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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