Dear everyone,
I run a job,which is about the cpmd calculation of production.
The important parameters in my input file are as following:
“
nwpw
lmbfgs
xc pbe96
cutoff 10.0
mult 3
odft
ewald_rcut 3.0
ewald_ncut 9
end
task pspw energy
nwpw
cutoff 30.0
end
task pspw energy
nwpw
car-parrinello
nose-hoover 1200.0 300.0 1200 300.0
time_step 5.0
fake_mass 600.0
loop 10 1000
xyz_filename production_water_V3+_cpmd.xyz
emotion_filename production_water_V3+_cpmd.emotion
ion_motion_filename production_water_V3+_cpmd.ion_motion
fei production_water_V3+_cpmd.fei
end
end
task pspw car-parrinello
task pspw car-parrinello
”
Then, I got the information about car parrinello iteration in the output file like the following:
"
============ Car-Parrinello iteration ==============
>>> ITERATION STARTED AT Fri Feb 12 06:40:12 2016 <<<
iter. KE+Energy Energy KE_psi KE_ion Temperature
------------------------------------------------------------------------------------
10 -0.1277322502E+04 -0.1277447528E+04 0.18158E-01 0.10958E+00 81.02
20 -0.1277322503E+04 -0.1277554053E+04 0.29021E-01 0.21891E+00 118.22
30 -0.1277322544E+04 -0.1277631489E+04 0.40970E-01 0.31432E+00 164.97
40 -0.1277322556E+04 -0.1277598293E+04 0.39422E-01 0.32116E+00 200.70
50 -0.1277322447E+04 -0.1277478838E+04 0.29784E-01 0.24663E+00 214.19
60 -0.1277322261E+04 -0.1277415459E+04 0.28962E-01 0.21639E+00 213.49
70 -0.1277322134E+04 -0.1277494282E+04 0.46819E-01 0.32335E+00 218.91
80 -0.1277322121E+04 -0.1277607210E+04 0.71790E-01 0.48570E+00 240.71
90 -0.1277322074E+04 -0.1277593054E+04 0.80495E-01 0.54420E+00 269.85
100 -0.1277321847E+04 -0.1277435447E+04 0.73246E-01 0.45276E+00 290.61
110 -0.1277321502E+04 -0.1277253834E+04 0.64824E-01 0.32032E+00 296.79
120 -0.1277321058E+04 -0.1277179105E+04 0.69668E-01 0.28092E+00 294.86
130 -0.1277320491E+04 -0.1277261167E+04 0.96404E-01 0.39026E+00 296.29
140 -0.1277319798E+04 -0.1277436949E+04 0.13993E+00 0.59455E+00 309.07
150 -0.1277318809E+04 -0.1277552235E+04 0.18234E+00 0.72821E+00 331.64
160 -0.1277317232E+04 -0.1277477221E+04 0.20874E+00 0.64842E+00 352.60
170 -0.1277315143E+04 -0.1277274770E+04 0.22656E+00 0.44459E+00 361.94
180 -0.1277312661E+04 -0.1277150082E+04 0.27070E+00 0.33090E+00 361.35
190 -0.1277309751E+04 -0.1277168258E+04 0.34924E+00 0.35750E+00 359.25
200 -0.1277306396E+04 -0.1277199810E+04 0.42515E+00 0.39858E+00 359.66
210 -0.1277302916E+04 -0.1277141855E+04 0.49128E+00 0.33973E+00 359.55
220 -0.1277300403E+04 -0.1277021078E+04 0.53517E+00 0.21857E+00 355.09
230 -0.1277299513E+04 -0.1276937503E+04 0.54532E+00 0.12659E+00 346.44
240 -0.1277300396E+04 -0.1276958112E+04 0.52434E+00 0.10425E+00 336.37
250 -0.1277302740E+04 -0.1277078196E+04 0.47564E+00 0.13969E+00 327.54
260 -0.1277305900E+04 -0.1277234442E+04 0.40665E+00 0.18546E+00 321.06
270 -0.1277309203E+04 -0.1277360276E+04 0.33133E+00 0.19653E+00 316.08
280 -0.1277312256E+04 -0.1277425900E+04 0.25735E+00 0.16555E+00 311.01
290 -0.1277314765E+04 -0.1277453789E+04 0.19338E+00 0.12276E+00 304.94
300 -0.1277316741E+04 -0.1277493765E+04 0.14826E+00 0.10848E+00 298.34
"
However, I want the make the Car-Parrinello iteration start from Temperature=300K, and keeps the T=300K. you can see the temperature starts from 81.02K, which is not what I want. I tried to revise some parameters in input file, but I failed until now. I really don't know how to do.
Hope to get your help. Thank you.
Jason
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