[Pw_forum] Temperature and Pressure control in FPMD simulation
Lily Anh
lily_physics at yahoo.com.sg
Thu Jul 29 15:30:54 CEST 2010
Dear all,
I planned to do a NPT simulation with FPMD code. I adopted Nose thermostat for both ions and fictious electrons. However, in the output files, it says electronic and ionic temperature are not controlled. Do not know why.
The input file:
&control
calculation = 'fpmd',
restart_mode = 'from_scratch',
ndr = 50,
ndw = -1,
nstep = 100000,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-8,
prefix = 'h2-h2o',
pseudo_dir = '/pseudo/',
outdir="/tmp2/'
/
&system
ibrav = 14,
celldm(1) =15.32039374349225306466,
celldm(2) = 1.0,
celldm(3) = .72241957765936451549,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 80,
ntyp = 2,
ecutwfc = 80.0,
ecfixed = 78.0,
/
&electrons
emass = 100.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 100,
electron_dynamics = 'sd',
electron_velocities = 'zero',
electron_temperature = 'nose',
/
&ions
ion_dynamics = 'sd',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.5d0,
ion_velocities = 'zero',
ion_temperature = 'nose'
tempw=300,
/
&cell
cell_dynamics = 'damp-pr',
cell_velocities = 'zero',
press = 200.0d0,
wmass = 70000.0d0
/
ATOMIC_SPECIES
O 15.9994 O.pbe-mt.upf
H 1.00794 H.pbe-vbc.UPF
ATOMIC_POSITIONS (crystal)
O 0.12402 0.12402 0
O 0.12402 0.62402 0
O 0.62402 0.12402 0
O 0.62402 0.62402 0
O 0.37598 0.37598 0.5
O 0.37598 0.87598 0.5
O 0.87598 0.37598 0.5
O 0.87598 0.87598 0.5
O 0.12598 0.37402 0.25
O 0.12598 0.87402 0.25
O 0.62598 0.37402 0.25
O 0.62598 0.87402 0.25
O 0.37402 0.12598 0.75
O 0.37402 0.62598 0.75
O 0.87402 0.12598 0.75
O 0.87402 0.62598 0.75
H 0.12256 0.02125 0.10225
H 0.12256 0.52125 0.10225
H 0.62256 0.02125 0.10225
H 0.62256 0.52125 0.10225
H 0.09972 0.13926 0.45107
H 0.09972 0.63926 0.45107
H 0.59972 0.13926 0.45107
H 0.59972 0.63926 0.45107
H 0.37744 0.47875 0.60225
H 0.37744 0.97875 0.60225
H 0.87744 0.47875 0.60225
H 0.87744 0.97875 0.60225
H 0.40028 0.36074 0.95107
H 0.40028 0.86074 0.95107
H 0.90028 0.36074 0.95107
H 0.90028 0.86074 0.95107
H 0.22875 0.37256 0.35225
H 0.22875 0.87256 0.35225
H 0.72875 0.37256 0.35225
H 0.72875 0.87256 0.35225
H 0.11074 0.34972 0.70107
H 0.11074 0.84972 0.70107
H 0.61074 0.34972 0.70107
H 0.61074 0.84972 0.70107
H 0.27125 0.12744 0.85225
H 0.27125 0.62744 0.85225
H 0.77125 0.12744 0.85225
H 0.77125 0.62744 0.85225
H 0.38926 0.15028 0.20107
H 0.38926 0.65028 0.20107
H 0.88926 0.15028 0.20107
H 0.88926 0.65028 0.20107
H 0.12744 0.27125 0.14775
H 0.12744 0.77125 0.14775
H 0.62744 0.27125 0.14775
H 0.62744 0.77125 0.14775
H 0.15028 0.38926 0.79893
H 0.15028 0.88926 0.79893
H 0.65028 0.38926 0.79893
H 0.65028 0.88926 0.79893
H 0.37256 0.22875 0.64775
H 0.37256 0.72875 0.64775
H 0.87256 0.22875 0.64775
H 0.87256 0.72875 0.64775
H 0.34972 0.11074 0.29893
H 0.34972 0.61074 0.29893
H 0.84972 0.11074 0.29893
H 0.84972 0.61074 0.29893
H 0.02125 0.12256 0.89775
H 0.02125 0.62256 0.89775
H 0.52125 0.12256 0.89775
H 0.52125 0.62256 0.89775
H 0.13926 0.09972 0.54893
H 0.13926 0.59972 0.54893
H 0.63926 0.09972 0.54893
H 0.63926 0.59972 0.54893
H 0.47875 0.37744 0.39775
H 0.47875 0.87744 0.39775
H 0.97875 0.37744 0.39775
H 0.97875 0.87744 0.39775
H 0.36074 0.40028 0.04893
H 0.36074 0.90028 0.04893
H 0.86074 0.40028 0.04893
H 0.86074 0.90028 0.04893
And the averaged physical quantities from output file:
accomulated this run
ekinc : 0.00655 0.00655 (AU)
ekin : 216.67593 216.67593 (AU)
epot : -497.28571 -497.28571 (AU)
total energy : -293.97401 -293.97401 (AU)
temperature : 0.02392 0.02392 (K )
enthalpy : -274.59255 -274.59255 (AU)
econs : -274.58884 -274.58884 (AU)
pressure : 0.10872 0.10872 (Gpa)
volume : 2851.11076 2851.11076 (AU)
Also, the averaged temperaure and pressure are far away from the target value set in the input file. Could someone please give me some clue?
Thanks and Regards
Lily (PhD candidate)
Nanyang Technological University
Singapore
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