dear,
doing born openheimer molecular dynamics, in the job i modify the temperature
but everytime i have the same output with
================================
kinetic energy (Ekin) =???? 0.00000000 Ry
???? temperature?????????? =??????????? NaN K
???? Ekin + Etot (const)?? =? -517.89584213 Ry
???? Ions kinetic stress =?????? 0.00 (kbar)
???????????????????????????????? 0.00????? 0.00????? 0.00
???????????????????????????????? 0.00????? 0.00????? 0.00
???????????????????????????????? 0.00????? 0.00????? 0.00
.....
......
=------------------------------------------------------------------------------=
?? JOB DONE.
=------------------------------------------------------------------------------=
=================================
this is part of my input file :
=================================
&control
??? calculation= 'md',
??? prefix='*',
??? iprint = 10,
??? etot_conv_thr = 1d-5,????? forc_conv_thr = 1d-4,
??? dt=5.0,
??? nstep=1000,
??? restart_mode = 'from_scratch',
??? tstress = .true.,??? tprnfor = .true.,
??? pseudo_dir = '$PSEUDO_DIR',??? outdir='$TMP_DIR'
/
&system
????? ibrav =2,????? celldm(1)=5.631,
????? nat =4,??????? ntyp =3,????? ecutwfc =60,
/
&electrons
????? mixing_mode = 'plain' ,????????? mixing_beta = 0.7,
????? diagonalization = 'david' ,????? conv_thr = 1.0d-5,
????? electron_maxstep=1000,
/
&ions
??? ion_dynamics='verlet',
??? ion_temperature='rescale-v',??????? nraise=1.0,
??? tempw=350.D0,?? (300.D0? , ? 320.D0 ....) ?????
ATOMIC_POSITIONS {alat}
?? atm1 ??? 0.00000000?? 0.00000000?? 0.00000000?? 0 0 0
?? atm2???? 0.50000000?? 0.50000000?? 0.50000000?? 0 0 0
?? atm3 ??? 0.25000000?? 0.25000000?? 0.25000000??? 0 0 0
?? atm4 ??? 0.75000000?? 0.75000000?? 0.75000000??? 0 0 0
K_POINTS {automatic}
?? 6 6 6 1 1 1
==========================================
Anyone has the same problem?
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