From NWChem
Viewed 590 times, With a total of 3 Posts
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Clicked A Few Times
Threads 5
Posts 12
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| 9:38:03 PM PST - Sat, Feb 13th 2016 |
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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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Gets Around
Threads 1
Posts 125
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| 11:11:01 AM PST - Wed, Feb 17th 2016 |
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| You are most likely starting from initial velocities that have been randomly chosen from a Maxwell-Boltzmann distribution at 300 K. In that case there is nothing unusual about your initial temperature being 80 K. Common practice is to discard the first part of the trajectory as an equilibration period and only perform the analysis on the rest of the trajectory.
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Just Got Here
Threads 1
Posts 4
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| 7:13:19 AM PDT - Thu, Sep 22nd 2016 |
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Dear Zhenjiang:
Can you tell me you email address? I want to ask you some question about the CPMD.
Thank you,
Junbo
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Just Got Here
Threads 1
Posts 4
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| 7:13:41 AM PDT - Thu, Sep 22nd 2016 |
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Dear Zhenjiang:
Can you tell me you email address? I want to ask you some question about the CPMD.
Thank you,
Junbo
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